A solution algorithm for fluid–particle flows across all flow regimes

DOE PAGES

Kong, Bo; Fox, Rodney O.

2017-05-12

Many fluid–particle flows occurring in nature and in technological applications exhibit large variations in the local particle volume fraction. For example, in circulating fluidized beds there are regions where the particles are closepacked as well as very dilute regions where particle–particle collisions are rare. Thus, in order to simulate such fluid–particle systems, it is necessary to design a flow solver that can accurately treat all flow regimes occurring simultaneously in the same flow domain. In this work, a solution algorithm is proposed for this purpose. The algorithm is based on splitting the free-transport flux solver dynamically and locally in themore » flow. In close-packed to moderately dense regions, a hydrodynamic solver is employed, while in dilute to very dilute regions a kinetic-based finite-volume solver is used in conjunction with quadrature-based moment methods. To illustrate the accuracy and robustness of the proposed solution algorithm, it is implemented in OpenFOAM for particle velocity moments up to second order, and applied to simulate gravity-driven, gas–particle flows exhibiting cluster-induced turbulence. By varying the average particle volume fraction in the flow domain, it is demonstrated that the flow solver can handle seamlessly all flow regimes present in fluid–particle flows.« less

A solution algorithm for fluid–particle flows across all flow regimes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kong, Bo; Fox, Rodney O.

Many fluid–particle flows occurring in nature and in technological applications exhibit large variations in the local particle volume fraction. For example, in circulating fluidized beds there are regions where the particles are closepacked as well as very dilute regions where particle–particle collisions are rare. Thus, in order to simulate such fluid–particle systems, it is necessary to design a flow solver that can accurately treat all flow regimes occurring simultaneously in the same flow domain. In this work, a solution algorithm is proposed for this purpose. The algorithm is based on splitting the free-transport flux solver dynamically and locally in themore » flow. In close-packed to moderately dense regions, a hydrodynamic solver is employed, while in dilute to very dilute regions a kinetic-based finite-volume solver is used in conjunction with quadrature-based moment methods. To illustrate the accuracy and robustness of the proposed solution algorithm, it is implemented in OpenFOAM for particle velocity moments up to second order, and applied to simulate gravity-driven, gas–particle flows exhibiting cluster-induced turbulence. By varying the average particle volume fraction in the flow domain, it is demonstrated that the flow solver can handle seamlessly all flow regimes present in fluid–particle flows.« less

Thermodynamics of mixtures of patchy and spherical colloids of different sizes: A multi-body association theory with complete reference fluid information.

PubMed

Bansal, Artee; Valiya Parambathu, Arjun; Asthagiri, D; Cox, Kenneth R; Chapman, Walter G

2017-04-28

We present a theory to predict the structure and thermodynamics of mixtures of colloids of different diameters, building on our earlier work [A. Bansal et al., J. Chem. Phys. 145, 074904 (2016)] that considered mixtures with all particles constrained to have the same size. The patchy, solvent particles have short-range directional interactions, while the solute particles have short-range isotropic interactions. The hard-sphere mixture without any association site forms the reference fluid. An important ingredient within the multi-body association theory is the description of clustering of the reference solvent around the reference solute. Here we account for the physical, multi-body clusters of the reference solvent around the reference solute in terms of occupancy statistics in a defined observation volume. These occupancy probabilities are obtained from enhanced sampling simulations, but we also present statistical mechanical models to estimate these probabilities with limited simulation data. Relative to an approach that describes only up to three-body correlations in the reference, incorporating the complete reference information better predicts the bonding state and thermodynamics of the physical solute for a wide range of system conditions. Importantly, analysis of the residual chemical potential of the infinitely dilute solute from molecular simulation and theory shows that whereas the chemical potential is somewhat insensitive to the description of the structure of the reference fluid, the energetic and entropic contributions are not, with the results from the complete reference approach being in better agreement with particle simulations.

Thermodynamics of mixtures of patchy and spherical colloids of different sizes: A multi-body association theory with complete reference fluid information

NASA Astrophysics Data System (ADS)

Bansal, Artee; Valiya Parambathu, Arjun; Asthagiri, D.; Cox, Kenneth R.; Chapman, Walter G.

2017-04-01

We present a theory to predict the structure and thermodynamics of mixtures of colloids of different diameters, building on our earlier work [A. Bansal et al., J. Chem. Phys. 145, 074904 (2016)] that considered mixtures with all particles constrained to have the same size. The patchy, solvent particles have short-range directional interactions, while the solute particles have short-range isotropic interactions. The hard-sphere mixture without any association site forms the reference fluid. An important ingredient within the multi-body association theory is the description of clustering of the reference solvent around the reference solute. Here we account for the physical, multi-body clusters of the reference solvent around the reference solute in terms of occupancy statistics in a defined observation volume. These occupancy probabilities are obtained from enhanced sampling simulations, but we also present statistical mechanical models to estimate these probabilities with limited simulation data. Relative to an approach that describes only up to three-body correlations in the reference, incorporating the complete reference information better predicts the bonding state and thermodynamics of the physical solute for a wide range of system conditions. Importantly, analysis of the residual chemical potential of the infinitely dilute solute from molecular simulation and theory shows that whereas the chemical potential is somewhat insensitive to the description of the structure of the reference fluid, the energetic and entropic contributions are not, with the results from the complete reference approach being in better agreement with particle simulations.

Many particle approximation of the Aw-Rascle-Zhang second order model for vehicular traffic.

PubMed

Francesco, Marco Di; Fagioli, Simone; Rosini, Massimiliano D

2017-02-01

We consider the follow-the-leader approximation of the Aw-Rascle-Zhang (ARZ) model for traffic flow in a multi population formulation. We prove rigorous convergence to weak solutions of the ARZ system in the many particle limit in presence of vacuum. The result is based on uniform BV estimates on the discrete particle velocity. We complement our result with numerical simulations of the particle method compared with some exact solutions to the Riemann problem of the ARZ system.

Numerical simulation of the dielectrophoretic concentration of DNA particles and the effect of AC electroosmosis

NASA Astrophysics Data System (ADS)

Loucaides, N. G.; Georghiou, G. E.; Charalambous, C. D.

2007-04-01

The dielectrophoretic concentration of DNA particles suspended in a solution is investigated in a system of parallel electrodes, where the particles are attracted to the edges of the electrodes by positive dielectrophoresis. The AC electroosmotic motion of the fluid is also considered, as well as the diffusion of the particles, using the solution of the Smoluchowski equation. The results examine the effect of AC electroosmosis in steady state dielectrophoretic concentration of particles, by demonstrating that AC electroosmosis significantly reduces the dielectrophoretic concentration at the edges and moves the particles towards the electrode centres.

Comparison of continuum and particle simulations of expanding rarefied flows

NASA Technical Reports Server (NTRS)

Lumpkin, Forrest E., III; Boyd, Iain D.; Venkatapathy, Ethiraj

1993-01-01

Comparisons of Navier-Stokes solutions and particle simulations for a simple two-dimensional model problem at a succession of altitudes are performed in order to assess the importance of rarefaction effects on the base flow region. In addition, an attempt is made to include 'Burnett-type' extensions to the Navier-Stokes constitutive relations. The model geometry consists of a simple blunted wedge with a 0.425 meter nose radius, a 70 deg cone half angle, a 1.7 meter base length, and a rounded shoulder. The working gas is monatomic with a molecular weight and viscosity similar to air and was chosen to focus the study on the continuum and particle methodologies rather than the implementation of thermo-chemical modeling. Three cases are investigated, all at Mach 29, with densities corresponding to altitudes of 92 km, 99 km, and 105 km. At the lowest altitude, Navier-Stokes solutions agree well with particle simulations. At the higher altitudes, the Navier-Stokes equations become less accurate. In particular, the Navier-Stokes equations and particle method predict substantially different flow turning angle in the wake near the after body. Attempts to achieve steady continuum solutions including 'Burnett-type' terms failed. Further research is required to determine whether the boundary conditions, the equations themselves, or other unknown causes led to this failure.

Monte Carlo simulations of the properties and structure of hexadecyltrimethylammonium chloride micelles of various shapes in aqueous-salt solutions

NASA Astrophysics Data System (ADS)

Burov, S. V.; Piotrovskaya, E. M.

2006-08-01

The thermodynamic and structural properties of spherical and cylindrical hexadecyltrimethylammonium chloride micelles in water and a solution of sodium benzoate were studied by the Monte Carlo method. The local densities of particles in the systems, orientations of benzoate ions, two-particle distribution functions, and the influence of sodium benzoate admixtures on the properties and structure of micellar solutions were studied.

A discrete element and ray framework for rapid simulation of acoustical dispersion of microscale particulate agglomerations

NASA Astrophysics Data System (ADS)

Zohdi, T. I.

2016-03-01

In industry, particle-laden fluids, such as particle-functionalized inks, are constructed by adding fine-scale particles to a liquid solution, in order to achieve desired overall properties in both liquid and (cured) solid states. However, oftentimes undesirable particulate agglomerations arise due to some form of mutual-attraction stemming from near-field forces, stray electrostatic charges, process ionization and mechanical adhesion. For proper operation of industrial processes involving particle-laden fluids, it is important to carefully breakup and disperse these agglomerations. One approach is to target high-frequency acoustical pressure-pulses to breakup such agglomerations. The objective of this paper is to develop a computational model and corresponding solution algorithm to enable rapid simulation of the effect of acoustical pulses on an agglomeration composed of a collection of discrete particles. Because of the complex agglomeration microstructure, containing gaps and interfaces, this type of system is extremely difficult to mesh and simulate using continuum-based methods, such as the finite difference time domain or the finite element method. Accordingly, a computationally-amenable discrete element/discrete ray model is developed which captures the primary physical events in this process, such as the reflection and absorption of acoustical energy, and the induced forces on the particulate microstructure. The approach utilizes a staggered, iterative solution scheme to calculate the power transfer from the acoustical pulse to the particles and the subsequent changes (breakup) of the pulse due to the particles. Three-dimensional examples are provided to illustrate the approach.

Modeling the solute transport by particle-tracing method with variable weights

NASA Astrophysics Data System (ADS)

Jiang, J.

2016-12-01

Particle-tracing method is usually used to simulate the solute transport in fracture media. In this method, the concentration at one point is proportional to number of particles visiting this point. However, this method is rather inefficient at the points with small concentration. Few particles visit these points, which leads to violent oscillation or gives zero value of concentration. In this paper, we proposed a particle-tracing method with variable weights. The concentration at one point is proportional to the sum of the weights of the particles visiting it. It adjusts the weight factors during simulations according to the estimated probabilities of corresponding walks. If the weight W of a tracking particle is larger than the relative concentration C at the corresponding site, the tracking particle will be splitted into Int(W/C) copies and each copy will be simulated independently with the weight W/Int(W/C) . If the weight W of a tracking particle is less than the relative concentration C at the corresponding site, the tracking particle will be continually tracked with a probability W/C and the weight will be adjusted to be C. By adjusting weights, the number of visiting particles distributes evenly in the whole range. Through this variable weights scheme, we can eliminate the violent oscillation and increase the accuracy of orders of magnitudes.

Transport dissipative particle dynamics model for mesoscopic advection-diffusion-reaction problems

PubMed Central

Yazdani, Alireza; Tartakovsky, Alexandre; Karniadakis, George Em

2015-01-01

We present a transport dissipative particle dynamics (tDPD) model for simulating mesoscopic problems involving advection-diffusion-reaction (ADR) processes, along with a methodology for implementation of the correct Dirichlet and Neumann boundary conditions in tDPD simulations. tDPD is an extension of the classic dissipative particle dynamics (DPD) framework with extra variables for describing the evolution of concentration fields. The transport of concentration is modeled by a Fickian flux and a random flux between tDPD particles, and the advection is implicitly considered by the movements of these Lagrangian particles. An analytical formula is proposed to relate the tDPD parameters to the effective diffusion coefficient. To validate the present tDPD model and the boundary conditions, we perform three tDPD simulations of one-dimensional diffusion with different boundary conditions, and the results show excellent agreement with the theoretical solutions. We also performed two-dimensional simulations of ADR systems and the tDPD simulations agree well with the results obtained by the spectral element method. Finally, we present an application of the tDPD model to the dynamic process of blood coagulation involving 25 reacting species in order to demonstrate the potential of tDPD in simulating biological dynamics at the mesoscale. We find that the tDPD solution of this comprehensive 25-species coagulation model is only twice as computationally expensive as the conventional DPD simulation of the hydrodynamics only, which is a significant advantage over available continuum solvers. PMID:26156459

An integrated system for the online monitoring of particle therapy treatment accuracy

NASA Astrophysics Data System (ADS)

Fiorina, E.; INSIDE Collaboration

2016-07-01

Quality assurance in hadrontherapy remains an open issue that can be addressed with reliable monitoring of treatment accuracy. The INSIDE (INnovative SolutIons for DosimEtry in hadrontherapy) project aims to develop an integrated online monitoring system based on two dedicated PET panels and a tracking system, called Dose Profiler. The proposed solution is designed to operate in-beam and provide an immediate feedback on the particle range acquiring both photons produced by β+ decays and prompt secondary particle signals. Monte Carlo simulations cover an important role both in the system development, by confirming the design feasibility, and in the system operation, by understanding data. A FLUKA-based integrated simulation was developed taking into account the hadron beam structure, the phantom/patient features and the PET detector and Dose Profiler specifications. In addition, to reduce simulation time in signal generation on PET detectors, a two-step technique has been implemented and validated. The first PET modules were tested in May 2015 at the Centro Nazionale Adroterapia Oncologica (CNAO) in Pavia (Italy) with very satisfactory results: in-spill, inter-spill and post-treatment PET images were reconstructed and a quantitative agreement between data and simulation was found.

Computational Particle Dynamic Simulations on Multicore Processors (CPDMu) Final Report Phase I

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schmalz, Mark S

2011-07-24

Statement of Problem - Department of Energy has many legacy codes for simulation of computational particle dynamics and computational fluid dynamics applications that are designed to run on sequential processors and are not easily parallelized. Emerging high-performance computing architectures employ massively parallel multicore architectures (e.g., graphics processing units) to increase throughput. Parallelization of legacy simulation codes is a high priority, to achieve compatibility, efficiency, accuracy, and extensibility. General Statement of Solution - A legacy simulation application designed for implementation on mainly-sequential processors has been represented as a graph G. Mathematical transformations, applied to G, produce a graph representation {und G}more » for a high-performance architecture. Key computational and data movement kernels of the application were analyzed/optimized for parallel execution using the mapping G {yields} {und G}, which can be performed semi-automatically. This approach is widely applicable to many types of high-performance computing systems, such as graphics processing units or clusters comprised of nodes that contain one or more such units. Phase I Accomplishments - Phase I research decomposed/profiled computational particle dynamics simulation code for rocket fuel combustion into low and high computational cost regions (respectively, mainly sequential and mainly parallel kernels), with analysis of space and time complexity. Using the research team's expertise in algorithm-to-architecture mappings, the high-cost kernels were transformed, parallelized, and implemented on Nvidia Fermi GPUs. Measured speedups (GPU with respect to single-core CPU) were approximately 20-32X for realistic model parameters, without final optimization. Error analysis showed no loss of computational accuracy. Commercial Applications and Other Benefits - The proposed research will constitute a breakthrough in solution of problems related to efficient parallel computation of particle and fluid dynamics simulations. These problems occur throughout DOE, military and commercial sectors: the potential payoff is high. We plan to license or sell the solution to contractors for military and domestic applications such as disaster simulation (aerodynamic and hydrodynamic), Government agencies (hydrological and environmental simulations), and medical applications (e.g., in tomographic image reconstruction). Keywords - High-performance Computing, Graphic Processing Unit, Fluid/Particle Simulation. Summary for Members of Congress - Department of Energy has many simulation codes that must compute faster, to be effective. The Phase I research parallelized particle/fluid simulations for rocket combustion, for high-performance computing systems.« less

A collision scheme for hybrid fluid-particle simulation of plasmas

NASA Astrophysics Data System (ADS)

Nguyen, Christine; Lim, Chul-Hyun; Verboncoeur, John

2006-10-01

Desorption phenomena at the wall of a tokamak can lead to the introduction of impurities at the edge of a thermonuclear plasma. In particular, the use of carbon as a constituent of the tokamak wall, as planned for ITER, requires the study of carbon and hydrocarbon transport in the plasma, including understanding of collisional interaction with the plasma. These collisions can result in new hydrocarbons, hydrogen, secondary electrons and so on. Computational modeling is a primary tool for studying these phenomena. XOOPIC [1] and OOPD1 are widely used computer modeling tools for the simulation of plasmas. Both are particle type codes. Particle simulation gives more kinetic information than fluid simulation, but more computation time is required. In order to reduce this disadvantage, hybrid simulation has been developed, and applied to the modeling of collisions. Present particle simulation tools such as XOOPIC and OODP1 employ a Monte Carlo model for the collisions between particle species and a neutral background gas defined by its temperature and pressure. In fluid-particle hybrid plasma models, collisions include combinations of particle and fluid interactions categorized by projectile-target pairing: particle-particle, particle-fluid, and fluid-fluid. For verification of this hybrid collision scheme, we compare simulation results to analytic solutions for classical plasma models. [1] Verboncoeur et al. Comput. Phys. Comm. 87, 199 (1995).

Exact simulation of polarized light reflectance by particle deposits

NASA Astrophysics Data System (ADS)

Ramezan Pour, B.; Mackowski, D. W.

2015-12-01

The use of polarimetric light reflection measurements as a means of identifying the physical and chemical characteristics of particulate materials obviously relies on an accurate model of predicting the effects of particle size, shape, concentration, and refractive index on polarized reflection. The research examines two methods for prediction of reflection from plane parallel layers of wavelength—sized particles. The first method is based on an exact superposition solution to Maxwell's time harmonic wave equations for a deposit of spherical particles that are exposed to a plane incident wave. We use a FORTRAN-90 implementation of this solution (the Multiple Sphere T Matrix (MSTM) code), coupled with parallel computational platforms, to directly simulate the reflection from particle layers. The second method examined is based upon the vector radiative transport equation (RTE). Mie theory is used in our RTE model to predict the extinction coefficient, albedo, and scattering phase function of the particles, and the solution of the RTE is obtained from adding—doubling method applied to a plane—parallel configuration. Our results show that the MSTM and RTE predictions of the Mueller matrix elements converge when particle volume fraction in the particle layer decreases below around five percent. At higher volume fractions the RTE can yield results that, depending on the particle size and refractive index, significantly depart from the exact predictions. The particle regimes which lead to dependent scattering effects, and the application of methods to correct the vector RTE for particle interaction, will be discussed.

Passive advection-dispersion in networks of pipes: Effect of connectivity and relationship to permeability

NASA Astrophysics Data System (ADS)

Bernabé, Y.; Wang, Y.; Qi, T.; Li, M.

2016-02-01

The main purpose of this work is to investigate the relationship between passive advection-dispersion and permeability in porous materials presumed to be statistically homogeneous at scales larger than the pore scale but smaller than the reservoir scale. We simulated fluid flow through pipe network realizations with different pipe radius distributions and different levels of connectivity. The flow simulations used periodic boundary conditions, allowing monitoring of the advective motion of solute particles in a large periodic array of identical network realizations. In order to simulate dispersion, we assumed that the solute particles obeyed Taylor dispersion in individual pipes. When a particle entered a pipe, a residence time consistent with local Taylor dispersion was randomly assigned to it. When exiting the pipe, the particle randomly proceeded into one of the pipes connected to the original one according to probabilities proportional to the outgoing volumetric flow in each pipe. For each simulation we tracked the motion of at least 6000 solute particles. The mean fluid velocity was 10-3 ms-1, and the distance traveled was on the order of 10 m. Macroscopic dispersion was quantified using the method of moments. Despite differences arising from using different types of lattices (simple cubic, body-centered cubic, and face-centered cubic), a number of general observations were made. Longitudinal dispersion was at least 1 order of magnitude greater than transverse dispersion, and both strongly increased with decreasing pore connectivity and/or pore size variability. In conditions of variable hydraulic radius and fixed pore connectivity and pore size variability, the simulated dispersivities increased as power laws of the hydraulic radius and, consequently, of permeability, in agreement with previously published experimental results. Based on these observations, we were able to resolve some of the complexity of the relationship between dispersivity and permeability.

cDPD: A new dissipative particle dynamics method for modeling electrokinetic phenomena at the mesoscale

NASA Astrophysics Data System (ADS)

Deng, Mingge; Li, Zhen; Borodin, Oleg; Karniadakis, George Em

2016-10-01

We develop a "charged" dissipative particle dynamics (cDPD) model for simulating mesoscopic electrokinetic phenomena governed by the stochastic Poisson-Nernst-Planck and the Navier-Stokes equations. Specifically, the transport equations of ionic species are incorporated into the DPD framework by introducing extra degrees of freedom and corresponding evolution equations associated with each DPD particle. Diffusion of ionic species driven by the ionic concentration gradient, electrostatic potential gradient, and thermal fluctuations is captured accurately via pairwise fluxes between DPD particles. The electrostatic potential is obtained by solving the Poisson equation on the moving DPD particles iteratively at each time step. For charged surfaces in bounded systems, an effective boundary treatment methodology is developed for imposing both the correct hydrodynamic and electrokinetics boundary conditions in cDPD simulations. To validate the proposed cDPD model and the corresponding boundary conditions, we first study the electrostatic structure in the vicinity of a charged solid surface, i.e., we perform cDPD simulations of the electrostatic double layer and show that our results are in good agreement with the well-known mean-field theoretical solutions. We also simulate the electrostatic structure and capacity densities between charged parallel plates in salt solutions with different salt concentrations. Moreover, we employ the proposed methodology to study the electro-osmotic and electro-osmotic/pressure-driven flows in a micro-channel. In the latter case, we simulate the dilute poly-electrolyte solution drifting by electro-osmotic flow in a micro-channel, hence demonstrating the flexibility and capability of this method in studying complex fluids with electrostatic interactions at the micro- and nano-scales.

Interaction between like-charged polyelectrolyte-colloid complexes in electrolyte solutions: a Monte Carlo simulation study in the Debye-Hückel approximation.

PubMed

Truzzolillo, D; Bordi, F; Sciortino, F; Sennato, S

2010-07-14

We study the effective interaction between differently charged polyelectrolyte-colloid complexes in electrolyte solutions via Monte Carlo simulations. These complexes are formed when short and flexible polyelectrolyte chains adsorb onto oppositely charged colloidal spheres, dispersed in an electrolyte solution. In our simulations the bending energy between adjacent monomers is small compared to the electrostatic energy, and the chains, once adsorbed, do not exchange with the solution, although they rearrange on the particles surface to accommodate further adsorbing chains or due to the electrostatic interaction with neighbor complexes. Rather unexpectedly, when two interacting particles approach each other, the rearrangement of the surface charge distribution invariably produces antiparallel dipolar doublets that invert their orientation at the isoelectric point. These findings clearly rule out a contribution of dipole-dipole interactions to the observed attractive interaction between the complexes, pointing out that such suspensions cannot be considered dipolar fluids. On varying the ionic strength of the electrolyte, we find that a screening length kappa(-1), short compared with the size of the colloidal particles, is required in order to observe the attraction between like-charged complexes due to the nonuniform distribution of the electric charge on their surface ("patch attraction"). On the other hand, by changing the polyelectrolyte/particle charge ratio xi(s), the interaction between like-charged polyelectrolyte-decorated particles, at short separations, evolves from purely repulsive to strongly attractive. Hence, the effective interaction between the complexes is characterized by a potential barrier, whose height depends on the net charge and on the nonuniformity of their surface charge distribution.

An incompressible two-dimensional multiphase particle-in-cell model for dense particle flows

DOE Office of Scientific and Technical Information (OSTI.GOV)

Snider, D.M.; O`Rourke, P.J.; Andrews, M.J.

1997-06-01

A two-dimensional, incompressible, multiphase particle-in-cell (MP-PIC) method is presented for dense particle flows. The numerical technique solves the governing equations of the fluid phase using a continuum model and those of the particle phase using a Lagrangian model. Difficulties associated with calculating interparticle interactions for dense particle flows with volume fractions above 5% have been eliminated by mapping particle properties to a Eulerian grid and then mapping back computed stress tensors to particle positions. This approach utilizes the best of Eulerian/Eulerian continuum models and Eulerian/Lagrangian discrete models. The solution scheme allows for distributions of types, sizes, and density of particles,more » with no numerical diffusion from the Lagrangian particle calculations. The computational method is implicit with respect to pressure, velocity, and volume fraction in the continuum solution thus avoiding courant limits on computational time advancement. MP-PIC simulations are compared with one-dimensional problems that have analytical solutions and with two-dimensional problems for which there are experimental data.« less

Modeling reactive transport with particle tracking and kernel estimators

NASA Astrophysics Data System (ADS)

Rahbaralam, Maryam; Fernandez-Garcia, Daniel; Sanchez-Vila, Xavier

2015-04-01

Groundwater reactive transport models are useful to assess and quantify the fate and transport of contaminants in subsurface media and are an essential tool for the analysis of coupled physical, chemical, and biological processes in Earth Systems. Particle Tracking Method (PTM) provides a computationally efficient and adaptable approach to solve the solute transport partial differential equation. On a molecular level, chemical reactions are the result of collisions, combinations, and/or decay of different species. For a well-mixed system, the chem- ical reactions are controlled by the classical thermodynamic rate coefficient. Each of these actions occurs with some probability that is a function of solute concentrations. PTM is based on considering that each particle actually represents a group of molecules. To properly simulate this system, an infinite number of particles is required, which is computationally unfeasible. On the other hand, a finite number of particles lead to a poor-mixed system which is limited by diffusion. Recent works have used this effect to actually model incomplete mix- ing in naturally occurring porous media. In this work, we demonstrate that this effect in most cases should be attributed to a defficient estimation of the concentrations and not to the occurrence of true incomplete mixing processes in porous media. To illustrate this, we show that a Kernel Density Estimation (KDE) of the concentrations can approach the well-mixed solution with a limited number of particles. KDEs provide weighting functions of each particle mass that expands its region of influence, hence providing a wider region for chemical reactions with time. Simulation results show that KDEs are powerful tools to improve state-of-the-art simulations of chemical reactions and indicates that incomplete mixing in diluted systems should be modeled based on alternative conceptual models and not on a limited number of particles.

Phase-field modeling of diffusional phase behaviors of solid surfaces: A case study of phase-separating Li XFePO 4 electrode particles

DOE PAGES

Heo, Tae Wook; Chen, Long-Qing; Wood, Brandon C.

2015-04-08

In this paper, we present a comprehensive phase-field model for simulating diffusion-mediated kinetic phase behaviors near the surface of a solid particle. The model incorporates elastic inhomogeneity and anisotropy, diffusion mobility anisotropy, interfacial energy anisotropy, and Cahn–Hilliard diffusion kinetics. The free energy density function is formulated based on the regular solution model taking into account the possible solute-surface interaction near the surface. The coherency strain energy is computed using the Fourier-spectral iterative-perturbation method due to the strong elastic inhomogeneity with a zero surface traction boundary condition. Employing a phase-separating Li XFePO 4 electrode particle for Li-ion batteries as a modelmore » system, we perform parametric three-dimensional computer simulations. The model permits the observation of surface phase behaviors that are different from the bulk counterpart. For instance, it reproduces the theoretically well-established surface modes of spinodal decomposition of an unstable solid solution: the surface mode of coherent spinodal decomposition and the surface-directed spinodal decomposition mode. We systematically investigate the influences of major factors on the kinetic surface phase behaviors during the diffusional process. Finally, our simulation study provides insights for tailoring the internal phase microstructure of a particle by controlling the surface phase morphology.« less

Application of particle and lattice codes to simulation of hydraulic fracturing

NASA Astrophysics Data System (ADS)

Damjanac, Branko; Detournay, Christine; Cundall, Peter A.

2016-04-01

With the development of unconventional oil and gas reservoirs over the last 15 years, the understanding and capability to model the propagation of hydraulic fractures in inhomogeneous and naturally fractured reservoirs has become very important for the petroleum industry (but also for some other industries like mining and geothermal). Particle-based models provide advantages over other models and solutions for the simulation of fracturing of rock masses that cannot be assumed to be continuous and homogeneous. It has been demonstrated (Potyondy and Cundall Int J Rock Mech Min Sci Geomech Abstr 41:1329-1364, 2004) that particle models based on a simple force criterion for fracture propagation match theoretical solutions and scale effects derived using the principles of linear elastic fracture mechanics (LEFM). The challenge is how to apply these models effectively (i.e., with acceptable models sizes and computer run times) to the coupled hydro-mechanical problems of relevant time and length scales for practical field applications (i.e., reservoir scale and hours of injection time). A formulation of a fully coupled hydro-mechanical particle-based model and its application to the simulation of hydraulic treatment of unconventional reservoirs are presented. Model validation by comparing with available analytical asymptotic solutions (penny-shape crack) and some examples of field application (e.g., interaction with DFN) are also included.

Development of solute transport models in YMPYRÄ framework to simulate solute migration in military shooting and training areas

NASA Astrophysics Data System (ADS)

Warsta, L.; Karvonen, T.

2017-12-01

There are currently 25 shooting and training areas in Finland managed by The Finnish Defence Forces (FDF), where military activities can cause contamination of open waters and groundwater reservoirs. In the YMPYRÄ project, a computer software framework is being developed that combines existing open environmental data and proprietary information collected by FDF with computational models to investigate current and prevent future environmental problems. A data centric philosophy is followed in the development of the system, i.e. the models are updated and extended to handle available data from different areas. The results generated by the models are summarized as easily understandable flow and risk maps that can be opened in GIS programs and used in environmental assessments by experts. Substances investigated with the system include explosives and metals such as lead, and both surface and groundwater dominated areas can be simulated. The YMPYRÄ framework is composed of a three dimensional soil and groundwater flow model, several solute transport models and an uncertainty assessment system. Solute transport models in the framework include particle based, stream tube and finite volume based approaches. The models can be used to simulate solute dissolution from source area, transport in the unsaturated layers to groundwater and finally migration in groundwater to water extraction wells and springs. The models can be used to simulate advection, dispersion, equilibrium adsorption on soil particles, solubility and dissolution from solute phase and dendritic solute decay chains. Correct numerical solutions were confirmed by comparing results to analytical 1D and 2D solutions and by comparing the numerical solutions to each other. The particle based and stream tube type solute transport models were useful as they could complement the traditional finite volume based approach which in certain circumstances produced numerical dispersion due to piecewise solution of the governing equations in computational grids and included computationally intensive and in some cases unstable iterative solutions. The YMPYRÄ framework is being developed by WaterHope, Gain Oy, and SITO Oy consulting companies and funded by FDF.

Detection limit of a VCO based detection chain dedicated to particles recognition and tracking

NASA Astrophysics Data System (ADS)

Coulié, K.; Rahajandraibe, W.; Aziza, H.; Micolau, G.; Vauché, R.

2018-01-01

A particle detection chain based on CMOS-SOI VCO circuit is presented. The solution is used for the recognition and the tracking of a given particle at circuit level. TCAD simulation of the detector has been performed on a 3×3 matrix of diodes based detector for particles recognition and tracking. The current response of the detector has been used for a case study in order to determine the ability of the chain to recognize an alpha particle crossing a 3×3 detection cell. The detection limit of the proposed solution is investigated and discussed in this paper.

Development and application of a three dimensional numerical model for predicting pollutant and sediment transport using an Eulerian-Lagrangian marker particle technique

NASA Technical Reports Server (NTRS)

Pavish, D. L.; Spaulding, M. L.

1977-01-01

A computer coded Lagrangian marker particle in Eulerian finite difference cell solution to the three dimensional incompressible mass transport equation, Water Advective Particle in Cell Technique, WAPIC, was developed, verified against analytic solutions, and subsequently applied in the prediction of long term transport of a suspended sediment cloud resulting from an instantaneous dredge spoil release. Numerical results from WAPIC were verified against analytic solutions to the three dimensional incompressible mass transport equation for turbulent diffusion and advection of Gaussian dye releases in unbounded uniform and uniformly sheared uni-directional flow, and for steady-uniform plug channel flow. WAPIC was utilized to simulate an analytic solution for non-equilibrium sediment dropout from an initially vertically uniform particle distribution in one dimensional turbulent channel flow.

Optimal configuration of power grid sources based on optimal particle swarm algorithm

NASA Astrophysics Data System (ADS)

Wen, Yuanhua

2018-04-01

In order to optimize the distribution problem of power grid sources, an optimized particle swarm optimization algorithm is proposed. First, the concept of multi-objective optimization and the Pareto solution set are enumerated. Then, the performance of the classical genetic algorithm, the classical particle swarm optimization algorithm and the improved particle swarm optimization algorithm are analyzed. The three algorithms are simulated respectively. Compared with the test results of each algorithm, the superiority of the algorithm in convergence and optimization performance is proved, which lays the foundation for subsequent micro-grid power optimization configuration solution.

Dissipative particle dynamics simulations of polymer chains: scaling laws and shearing response compared to DNA experiments.

PubMed

Symeonidis, Vasileios; Em Karniadakis, George; Caswell, Bruce

2005-08-12

Dissipative particle dynamics simulations of several bead-spring representations of polymer chains in dilute solution are used to demonstrate the correct static scaling laws for the radius of gyration. Shear flow results for the wormlike chain simulating single DNA molecules compare well with average extensions from experiments, irrespective of the number of beads. However, coarse graining with more than a few beads degrades the agreement of the autocorrelation of the extension.

Particle swarm optimization - Genetic algorithm (PSOGA) on linear transportation problem

NASA Astrophysics Data System (ADS)

Rahmalia, Dinita

2017-08-01

Linear Transportation Problem (LTP) is the case of constrained optimization where we want to minimize cost subject to the balance of the number of supply and the number of demand. The exact method such as northwest corner, vogel, russel, minimal cost have been applied at approaching optimal solution. In this paper, we use heurisitic like Particle Swarm Optimization (PSO) for solving linear transportation problem at any size of decision variable. In addition, we combine mutation operator of Genetic Algorithm (GA) at PSO to improve optimal solution. This method is called Particle Swarm Optimization - Genetic Algorithm (PSOGA). The simulations show that PSOGA can improve optimal solution resulted by PSO.

A sharp interface Cartesian grid method for viscous simulation of shocked particle-laden flows

NASA Astrophysics Data System (ADS)

Das, Pratik; Sen, Oishik; Jacobs, Gustaaf; Udaykumar, H. S.

2017-09-01

A Cartesian grid-based sharp interface method is presented for viscous simulations of shocked particle-laden flows. The moving solid-fluid interfaces are represented using level sets. A moving least-squares reconstruction is developed to apply the no-slip boundary condition at solid-fluid interfaces and to supply viscous stresses to the fluid. The algorithms developed in this paper are benchmarked against similarity solutions for the boundary layer over a fixed flat plate and against numerical solutions for moving interface problems such as shock-induced lift-off of a cylinder in a channel. The framework is extended to 3D and applied to calculate low Reynolds number steady supersonic flow over a sphere. Viscous simulation of the interaction of a particle cloud with an incident planar shock is demonstrated; the average drag on the particles and the vorticity field in the cloud are compared to the inviscid case to elucidate the effects of viscosity on momentum transfer between the particle and fluid phases. The methods developed will be useful for obtaining accurate momentum and heat transfer closure models for macro-scale shocked particulate flow applications such as blast waves and dust explosions.

DEM Solutions Develops Answers to Modeling Lunar Dust and Regolith

NASA Technical Reports Server (NTRS)

Dunn, Carol Anne; Calle, Carlos; LaRoche, Richard D.

2010-01-01

With the proposed return to the Moon, scientists like NASA-KSC's Dr. Calle are concerned for a number of reasons. We will be staying longer on the planet's surface, future missions may include dust-raising activities, such as excavation and handling of lunar soil and rock, and we will be sending robotic instruments to do much of the work for us. Understanding more about the chemical and physical properties of lunar dust, how dust particles interact with each other and with equipment surfaces and the role of static electricity build-up on dust particles in the low-humidity lunar environment is imperative to the development of technologies for removing and preventing dust accumulation, and successfully handling lunar regolith. Dr. Calle is currently working on the problems of the electrostatic phenomena of granular and bulk materials as they apply to planetary surfaces, particularly to those of Mars and the Moon, and is heavily involved in developing instrumentation for future planetary missions. With this end in view, the NASA Kennedy Space Center's Innovative Partnerships Program Office partnered with OEM Solutions, Inc. OEM Solutions is a global leader in particle dynamics simulation software, providing custom solutions for use in tackling tough design and process problems related to bulk solids handling. Customers in industries such as pharmaceutical, chemical, mineral, and materials processing as well as oil and gas production, agricultural and construction, and geo-technical engineering use OEM Solutions' EDEM(TradeMark) software to improve the design and operation of their equipment while reducing development costs, time-to-market and operational risk. EDEM is the world's first general-purpose computer-aided engineering (CAE) tool to use state-of-the-art discrete element modeling technology for the simulation and analysis of particle handling and manufacturing operations. With EDEM you'can quickly and easily create a parameterized model of your granular solids system. Computer-aided design (CAD) models of real particles can be imported to obtain an accurate representation of their shape. EDEM(TradeMark) uses particle-scale behavior models to simulate bulk solids behavior. In addition to particle size and shape, the models can account for physical properties of particles along with interaction between particles and with equipment surfaces and surrounding media, as needed to define the physics of a particular process.

Full particle simulations of quasi-perpendicular shocks

NASA Astrophysics Data System (ADS)

Lembège, B.

This tutorial-style review is dedicated to the different strategies and constraints used for analysing the dynamics of a collisionless shocks with full particle simulations. Main results obtained with such simulations can be found in published materials (recent references are provided in this text); these will be only quoted herein in order to illustrate a few aspects of these simulations. Thanks to the large improvement of super computers, full particle simulations reveal to be quite helpful for analyzing in details the dynamics of collisionless shocks. The main characteristics of such codes can be shortly reminded as follows: one resolves the full set of Poisson and Maxwell's equations without any approximation. Two approaches are commonly used for resolving this equation's set, more precisely the space derivatives: (i) the finite difference approach and (ii) the use of FFT's (Fast Fourier Transform). Two advantages of approach (ii) are that FFT's are highly optimized in supercomputers libraries, and these allow to separate all fields components into two groups: the longitudinal electrostatic component El (solution of Poisson equation) and the transverse electromagnetic components Et and Bt solutions of the Maxwell's equations (so called "fields pusher"). Such a separation is quite helpful in the post processing stage necessary for the data analysis, as will be explained in the presentation. both ions and electrons populations are treated as individual finite-size particles and suffer the effects of all fields via the Lorentz force, so called "particle pusher", which is applied to each particle. Because of the large number of particles commonly used, the particle pusher represents the most expensive part of the calculations on which most efforts of optimisation needs to be performed (in terms of "vectorisation" or of "parallelism"). Relativistic effects may be included in this force via the use of particle momemtum. Each particle has three velocity components (vx, vy, vz), but may have 1, 2 or 3 space coordinates (x, y, z) according to the dimension of the code of concern.

Time-dependent transport of energetic particles in magnetic turbulence: computer simulations versus analytical theory

NASA Astrophysics Data System (ADS)

Arendt, V.; Shalchi, A.

2018-06-01

We explore numerically the transport of energetic particles in a turbulent magnetic field configuration. A test-particle code is employed to compute running diffusion coefficients as well as particle distribution functions in the different directions of space. Our numerical findings are compared with models commonly used in diffusion theory such as Gaussian distribution functions and solutions of the cosmic ray Fokker-Planck equation. Furthermore, we compare the running diffusion coefficients across the mean magnetic field with solutions obtained from the time-dependent version of the unified non-linear transport theory. In most cases we find that particle distribution functions are indeed of Gaussian form as long as a two-component turbulence model is employed. For turbulence setups with reduced dimensionality, however, the Gaussian distribution can no longer be obtained. It is also shown that the unified non-linear transport theory agrees with simulated perpendicular diffusion coefficients as long as the pure two-dimensional model is excluded.

Validation of chemistry models employed in a particle simulation method

NASA Technical Reports Server (NTRS)

Haas, Brian L.; Mcdonald, Jeffrey D.

1991-01-01

The chemistry models employed in a statistical particle simulation method, as implemented in the Intel iPSC/860 multiprocessor computer, are validated and applied. Chemical relaxation of five-species air in these reservoirs involves 34 simultaneous dissociation, recombination, and atomic-exchange reactions. The reaction rates employed in the analytic solutions are obtained from Arrhenius experimental correlations as functions of temperature for adiabatic gas reservoirs in thermal equilibrium. Favorable agreement with the analytic solutions validates the simulation when applied to relaxation of O2 toward equilibrium in reservoirs dominated by dissociation and recombination, respectively, and when applied to relaxation of air in the temperature range 5000 to 30,000 K. A flow of O2 over a circular cylinder at high Mach number is simulated to demonstrate application of the method to multidimensional reactive flows.

Jdpd: an open java simulation kernel for molecular fragment dissipative particle dynamics.

PubMed

van den Broek, Karina; Kuhn, Hubert; Zielesny, Achim

2018-05-21

Jdpd is an open Java simulation kernel for Molecular Fragment Dissipative Particle Dynamics with parallelizable force calculation, efficient caching options and fast property calculations. It is characterized by an interface and factory-pattern driven design for simple code changes and may help to avoid problems of polyglot programming. Detailed input/output communication, parallelization and process control as well as internal logging capabilities for debugging purposes are supported. The new kernel may be utilized in different simulation environments ranging from flexible scripting solutions up to fully integrated "all-in-one" simulation systems.

Impact of detector simulation in particle physics collider experiments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Elvira, V. Daniel

Through the last three decades, precise simulation of the interactions of particles with matter and modeling of detector geometries has proven to be of critical importance to the success of the international high-energy physics experimental programs. For example, the detailed detector modeling and accurate physics of the Geant4-based simulation software of the CMS and ATLAS particle physics experiments at the European Center of Nuclear Research (CERN) Large Hadron Collider (LHC) was a determinant factor for these collaborations to deliver physics results of outstanding quality faster than any hadron collider experiment ever before. This review article highlights the impact of detectormore » simulation on particle physics collider experiments. It presents numerous examples of the use of simulation, from detector design and optimization, through software and computing development and testing, to cases where the use of simulation samples made a difference in the accuracy of the physics results and publication turnaround, from data-taking to submission. It also presents the economic impact and cost of simulation in the CMS experiment. Future experiments will collect orders of magnitude more data, taxing heavily the performance of simulation and reconstruction software for increasingly complex detectors. Consequently, it becomes urgent to find solutions to speed up simulation software in order to cope with the increased demand in a time of flat budgets. The study ends with a short discussion on the potential solutions that are being explored, by leveraging core count growth in multicore machines, using new generation coprocessors, and re-engineering of HEP code for concurrency and parallel computing.« less

Impact of detector simulation in particle physics collider experiments

DOE PAGES

Elvira, V. Daniel

2017-06-01

Through the last three decades, precise simulation of the interactions of particles with matter and modeling of detector geometries has proven to be of critical importance to the success of the international high-energy physics experimental programs. For example, the detailed detector modeling and accurate physics of the Geant4-based simulation software of the CMS and ATLAS particle physics experiments at the European Center of Nuclear Research (CERN) Large Hadron Collider (LHC) was a determinant factor for these collaborations to deliver physics results of outstanding quality faster than any hadron collider experiment ever before. This review article highlights the impact of detectormore » simulation on particle physics collider experiments. It presents numerous examples of the use of simulation, from detector design and optimization, through software and computing development and testing, to cases where the use of simulation samples made a difference in the accuracy of the physics results and publication turnaround, from data-taking to submission. It also presents the economic impact and cost of simulation in the CMS experiment. Future experiments will collect orders of magnitude more data, taxing heavily the performance of simulation and reconstruction software for increasingly complex detectors. Consequently, it becomes urgent to find solutions to speed up simulation software in order to cope with the increased demand in a time of flat budgets. The study ends with a short discussion on the potential solutions that are being explored, by leveraging core count growth in multicore machines, using new generation coprocessors, and re-engineering of HEP code for concurrency and parallel computing.« less

Impact of detector simulation in particle physics collider experiments

NASA Astrophysics Data System (ADS)

Daniel Elvira, V.

2017-06-01

Through the last three decades, accurate simulation of the interactions of particles with matter and modeling of detector geometries has proven to be of critical importance to the success of the international high-energy physics (HEP) experimental programs. For example, the detailed detector modeling and accurate physics of the Geant4-based simulation software of the CMS and ATLAS particle physics experiments at the European Center of Nuclear Research (CERN) Large Hadron Collider (LHC) was a determinant factor for these collaborations to deliver physics results of outstanding quality faster than any hadron collider experiment ever before. This review article highlights the impact of detector simulation on particle physics collider experiments. It presents numerous examples of the use of simulation, from detector design and optimization, through software and computing development and testing, to cases where the use of simulation samples made a difference in the precision of the physics results and publication turnaround, from data-taking to submission. It also presents estimates of the cost and economic impact of simulation in the CMS experiment. Future experiments will collect orders of magnitude more data with increasingly complex detectors, taxing heavily the performance of simulation and reconstruction software. Consequently, exploring solutions to speed up simulation and reconstruction software to satisfy the growing demand of computing resources in a time of flat budgets is a matter that deserves immediate attention. The article ends with a short discussion on the potential solutions that are being considered, based on leveraging core count growth in multicore machines, using new generation coprocessors, and re-engineering HEP code for concurrency and parallel computing.

An elementary singularity-free Rotational Brownian Dynamics algorithm for anisotropic particles

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ilie, Ioana M.; Briels, Wim J.; MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede

2015-03-21

Brownian Dynamics is the designated technique to simulate the collective dynamics of colloidal particles suspended in a solution, e.g., the self-assembly of patchy particles. Simulating the rotational dynamics of anisotropic particles by a first-order Langevin equation, however, gives rise to a number of complications, ranging from singularities when using a set of three rotational coordinates to subtle metric and drift corrections. Here, we derive and numerically validate a quaternion-based Rotational Brownian Dynamics algorithm that handles these complications in a simple and elegant way. The extension to hydrodynamic interactions is also discussed.

A splitting integration scheme for the SPH simulation of concentrated particle suspensions

NASA Astrophysics Data System (ADS)

Bian, Xin; Ellero, Marco

2014-01-01

Simulating nearly contacting solid particles in suspension is a challenging task due to the diverging behavior of short-range lubrication forces, which pose a serious time-step limitation for explicit integration schemes. This general difficulty limits severely the total duration of simulations of concentrated suspensions. Inspired by the ideas developed in [S. Litvinov, M. Ellero, X.Y. Hu, N.A. Adams, J. Comput. Phys. 229 (2010) 5457-5464] for the simulation of highly dissipative fluids, we propose in this work a splitting integration scheme for the direct simulation of solid particles suspended in a Newtonian liquid. The scheme separates the contributions of different forces acting on the solid particles. In particular, intermediate- and long-range multi-body hydrodynamic forces, which are computed from the discretization of the Navier-Stokes equations using the smoothed particle hydrodynamics (SPH) method, are taken into account using an explicit integration; for short-range lubrication forces, velocities of pairwise interacting solid particles are updated implicitly by sweeping over all the neighboring pairs iteratively, until convergence in the solution is obtained. By using the splitting integration, simulations can be run stably and efficiently up to very large solid particle concentrations. Moreover, the proposed scheme is not limited to the SPH method presented here, but can be easily applied to other simulation techniques employed for particulate suspensions.

A size-composition resolved aerosol model for simulating the dynamics of externally mixed particles: SCRAM (v 1.0)

NASA Astrophysics Data System (ADS)

Zhu, S.; Sartelet, K. N.; Seigneur, C.

2015-06-01

The Size-Composition Resolved Aerosol Model (SCRAM) for simulating the dynamics of externally mixed atmospheric particles is presented. This new model classifies aerosols by both composition and size, based on a comprehensive combination of all chemical species and their mass-fraction sections. All three main processes involved in aerosol dynamics (coagulation, condensation/evaporation and nucleation) are included. The model is first validated by comparison with a reference solution and with results of simulations using internally mixed particles. The degree of mixing of particles is investigated in a box model simulation using data representative of air pollution in Greater Paris. The relative influence on the mixing state of the different aerosol processes (condensation/evaporation, coagulation) and of the algorithm used to model condensation/evaporation (bulk equilibrium, dynamic) is studied.

Propagation of localized structures in relativistic magnetized electron-positron plasmas using particle-in-cell simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

López, Rodrigo A.; Muñoz, Víctor; Viñas, Adolfo F.

2015-09-15

We use a particle-in-cell simulation to study the propagation of localized structures in a magnetized electron-positron plasma with relativistic finite temperature. We use as initial condition for the simulation an envelope soliton solution of the nonlinear Schrödinger equation, derived from the relativistic two fluid equations in the strongly magnetized limit. This envelope soliton turns out not to be a stable solution for the simulation and splits in two localized structures propagating in opposite directions. However, these two localized structures exhibit a soliton-like behavior, as they keep their profile after they collide with each other due to the periodic boundary conditions.more » We also observe the formation of localized structures in the evolution of a spatially uniform circularly polarized Alfvén wave. In both cases, the localized structures propagate with an amplitude independent velocity.« less

The scaling of oblique plasma double layers

NASA Technical Reports Server (NTRS)

Borovsky, J. E.

1983-01-01

Strong oblique plasma double layers are investigated using three methods, i.e., electrostatic particle-in-cell simulations, numerical solutions to the Poisson-Vlasov equations, and analytical approximations to the Poisson-Vlasov equations. The solutions to the Poisson-Vlasov equations and numerical simulations show that strong oblique double layers scale in terms of Debye lengths. For very large potential jumps, theory and numerical solutions indicate that all effects of the magnetic field vanish and the oblique double layers follow the same scaling relation as the field-aligned double layers.

Multidimensional Multiphysics Simulation of TRISO Particle Fuel

DOE Office of Scientific and Technical Information (OSTI.GOV)

J. D. Hales; R. L. Williamson; S. R. Novascone

2013-11-01

Multidimensional multiphysics analysis of TRISO-coated particle fuel using the BISON finite-element based nuclear fuels code is described. The governing equations and material models applicable to particle fuel and implemented in BISON are outlined. Code verification based on a recent IAEA benchmarking exercise is described, and excellant comparisons are reported. Multiple TRISO-coated particles of increasing geometric complexity are considered. It is shown that the code's ability to perform large-scale parallel computations permits application to complex 3D phenomena while very efficient solutions for either 1D spherically symmetric or 2D axisymmetric geometries are straightforward. Additionally, the flexibility to easily include new physical andmore » material models and uncomplicated ability to couple to lower length scale simulations makes BISON a powerful tool for simulation of coated-particle fuel. Future code development activities and potential applications are identified.« less

3D Multispecies Nonlinear Perturbative Particle Simulation of Intense Nonneutral Particle Beams (Research supported by the Department of Energy and the Short Pulse Spallation Source Project and LANSCE Division of LANL.)

NASA Astrophysics Data System (ADS)

Qin, Hong; Davidson, Ronald C.; Lee, W. Wei-Li

1999-11-01

The Beam Equilibrium Stability and Transport (BEST) code, a 3D multispecies nonlinear perturbative particle simulation code, has been developed to study collective effects in intense charged particle beams described self-consistently by the Vlasov-Maxwell equations. A Darwin model is adopted for transverse electromagnetic effects. As a 3D multispecies perturbative particle simulation code, it provides several unique capabilities. Since the simulation particles are used to simulate only the perturbed distribution function and self-fields, the simulation noise is reduced significantly. The perturbative approach also enables the code to investigate different physics effects separately, as well as simultaneously. The code can be easily switched between linear and nonlinear operation, and used to study both linear stability properties and nonlinear beam dynamics. These features, combined with 3D and multispecies capabilities, provides an effective tool to investigate the electron-ion two-stream instability, periodically focused solutions in alternating focusing fields, and many other important problems in nonlinear beam dynamics and accelerator physics. Applications to the two-stream instability are presented.

Analytical treatment of particle motion in circularly polarized slab-mode wave fields

NASA Astrophysics Data System (ADS)

Schreiner, Cedric; Vainio, Rami; Spanier, Felix

2018-02-01

Wave-particle interaction is a key process in particle diffusion in collisionless plasmas. We look into the interaction of single plasma waves with individual particles and discuss under which circumstances this is a chaotic process, leading to diffusion. We derive the equations of motion for a particle in the fields of a magnetostatic, circularly polarized, monochromatic wave and show that no chaotic particle motion can arise under such circumstances. A novel and exact analytic solution for the equations is presented. Additional plasma waves lead to a breakdown of the analytic solution and chaotic particle trajectories become possible. We demonstrate this effect by considering a linearly polarized, monochromatic wave, which can be seen as the superposition of two circularly polarized waves. Test particle simulations are provided to illustrate and expand our analytical considerations.

Impact of hydrodynamics on effective interactions in suspensions of active and passive matter.

PubMed

Krafnick, Ryan C; García, Angel E

2015-02-01

Passive particles exhibit unique properties when immersed in an active bath of self-propelling entities. In particular, an effective attraction can appear between particles that repel each other when in a passive solution. Here we numerically study the effect of hydrodynamics on an active-passive hybrid system, where we observe qualitative differences as compared to simulations with excluded volume effects alone. The results shed light on an existing discrepancy in pair lifetimes between simulation and experiment, due to the hydrodynamically enhanced stability of coupled passive particles.

THE FORMATION OF INORGANIC PARTICLES DURING SUSPENSION HEATING OF SIMULATED WASTES

EPA Science Inventory

Measurements of metal partitioning between the fine condensation aerosol and the larger particles produced during rapid heating of aqueous and organic solutions containing metal additives with widely varying volatilities were made in a laboratory-scale furnace operated over a ran...

A Semianalytical Analysis of Compressible Electrophoretic Cake Formation

NASA Astrophysics Data System (ADS)

Kambham, Kiran K. R.; Tuncay, Kagan; Corapcioglu, M. Yavuz

1995-05-01

Leaks in geomembrane liners of waste landfills and liquid impoundments cause chemical contaminants to leak into the subsurface environment. A mathematical model is presented to simulate electrophoretic sealing of impoundment leaks. The model describes the formation of a compressible clay cake because of electrical and gravitational forces. The model includes mass balance equations for the solid particles and liquid phase, modified Darcy's law in an electrical field, and Terzaghi's definition of effective stress. The formulation is presented in the Eulerian coordinates. The resulting second-order, nonlinear partial differential equation and the lower boundary condition are linearized to obtain an analytical solution for time-dependent settlement. After discretizing in time the analytical solution is applied to simulate compression of an accreting sediment. In the simulation of an accreting sediment, solid fluxes on either side of suspension/sediment interface are coupled using a no-jump condition. The velocity of a discrete particle in the suspension zone is assumed to be equal to the algebraic sum of electrophoretic and Stoke's settling velocities. An empirical relationship available in the literature is used to account for the effect of concentration on the velocity of solid particles in the suspension zone. The validity of the semianalytical approach is partially verified using an exact steady state solution for self-weight consolidation. The simulation results obtained for a set of material parameters are presented graphically. It is noted that the electrokinetic consolidation of sediment continues even after the completion of electrophoretic settling of all clay particles. An analysis reveals that the electrophoretic cake formation process is quite sensitive to voltage gradient and the coefficient of compressibility.

Fish Passage though Hydropower Turbines: Simulating Blade Strike using the Discrete Element Method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Richmond, Marshall C.; Romero Gomez, Pedro DJ

mong the hazardous hydraulic conditions affecting anadromous and resident fish during their passage though turbine flows, two are believed to cause considerable injury and mortality: collision on moving blades and decompression. Several methods are currently available to evaluate these stressors in installed turbines, i.e. using live fish or autonomous sensor devices, and in reduced-scale physical models, i.e. registering collisions from plastic beads. However, a priori estimates with computational modeling approaches applied early in the process of turbine design can facilitate the development of fish-friendly turbines. In the present study, we evaluated the frequency of blade strike and nadir pressure environmentmore » by modeling potential fish trajectories with the Discrete Element Method (DEM) applied to fish-like composite particles. In the DEM approach, particles are subjected to realistic hydraulic conditions simulated with computational fluid dynamics (CFD), and particle-structure interactions—representing fish collisions with turbine blades—are explicitly recorded and accounted for in the calculation of particle trajectories. We conducted transient CFD simulations by setting the runner in motion and allowing for better turbulence resolution, a modeling improvement over the conventional practice of simulating the system in steady state which was also done here. While both schemes yielded comparable bulk hydraulic performance, transient conditions exhibited a visual improvement in describing flow variability. We released streamtraces (steady flow solution) and DEM particles (transient solution) at the same location from where sensor fish (SF) have been released in field studies of the modeled turbine unit. The streamtrace-based results showed a better agreement with SF data than the DEM-based nadir pressures did because the former accounted for the turbulent dispersion at the intake but the latter did not. However, the DEM-based strike frequency is more representative of blade-strike probability than the steady solution is, mainly because DEM particles accounted for the full fish length, thus resolving (instead of modeling) the collision event.« less

Multiphase flow modelling of volcanic ash particle settling in water using adaptive unstructured meshes

NASA Astrophysics Data System (ADS)

Jacobs, C. T.; Collins, G. S.; Piggott, M. D.; Kramer, S. C.; Wilson, C. R. G.

2013-02-01

Small-scale experiments of volcanic ash particle settling in water have demonstrated that ash particles can either settle slowly and individually, or rapidly and collectively as a gravitationally unstable ash-laden plume. This has important implications for the emplacement of tephra deposits on the seabed. Numerical modelling has the potential to extend the results of laboratory experiments to larger scales and explore the conditions under which plumes may form and persist, but many existing models are computationally restricted by the fixed mesh approaches that they employ. In contrast, this paper presents a new multiphase flow model that uses an adaptive unstructured mesh approach. As a simulation progresses, the mesh is optimized to focus numerical resolution in areas important to the dynamics and decrease it where it is not needed, thereby potentially reducing computational requirements. Model verification is performed using the method of manufactured solutions, which shows the correct solution convergence rates. Model validation and application considers 2-D simulations of plume formation in a water tank which replicate published laboratory experiments. The numerically predicted settling velocities for both individual particles and plumes, as well as instability behaviour, agree well with experimental data and observations. Plume settling is clearly hindered by the presence of a salinity gradient, and its influence must therefore be taken into account when considering particles in bodies of saline water. Furthermore, individual particles settle in the laminar flow regime while plume settling is shown (by plume Reynolds numbers greater than unity) to be in the turbulent flow regime, which has a significant impact on entrainment and settling rates. Mesh adaptivity maintains solution accuracy while providing a substantial reduction in computational requirements when compared to the same simulation performed using a fixed mesh, highlighting the benefits of an adaptive unstructured mesh approach.

A Monte Carlo method for the simulation of coagulation and nucleation based on weighted particles and the concepts of stochastic resolution and merging

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kotalczyk, G., E-mail: Gregor.Kotalczyk@uni-due.de; Kruis, F.E.

Monte Carlo simulations based on weighted simulation particles can solve a variety of population balance problems and allow thus to formulate a solution-framework for many chemical engineering processes. This study presents a novel concept for the calculation of coagulation rates of weighted Monte Carlo particles by introducing a family of transformations to non-weighted Monte Carlo particles. The tuning of the accuracy (named ‘stochastic resolution’ in this paper) of those transformations allows the construction of a constant-number coagulation scheme. Furthermore, a parallel algorithm for the inclusion of newly formed Monte Carlo particles due to nucleation is presented in the scope ofmore » a constant-number scheme: the low-weight merging. This technique is found to create significantly less statistical simulation noise than the conventional technique (named ‘random removal’ in this paper). Both concepts are combined into a single GPU-based simulation method which is validated by comparison with the discrete-sectional simulation technique. Two test models describing a constant-rate nucleation coupled to a simultaneous coagulation in 1) the free-molecular regime or 2) the continuum regime are simulated for this purpose.« less

Simulation of inclined air showers

NASA Astrophysics Data System (ADS)

Dorofeev, Alexei V.

The purpose of this research is simulation of Horizontal Air Showers (HAS) - Extensive Air Showers (EAS), where the cascade of particles is initiated by a primary particle with Ultra High Energy, entering the atmosphere of the Earth at zenith angles more than 70°. Particles from these HAS are detected at the ground level by the Surface Detector part of the Auger Observatory. Existing simulation models (most of them are Monte-Carlo) have limitations which come from the fact that one can't follow each and every particle and interaction in the EAS. The proposed model is a semi-analytic solution to the cascade equations, which incorporates probability functions for the most advanced hadronic interaction models available today--UrQMD for the low-energy region and NEXUS for the high energy region.

Transport dissipative particle dynamics model for mesoscopic advection- diffusion-reaction problems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhen, Li; Yazdani, Alireza; Tartakovsky, Alexandre M.

2015-07-07

We present a transport dissipative particle dynamics (tDPD) model for simulating mesoscopic problems involving advection-diffusion-reaction (ADR) processes, along with a methodology for implementation of the correct Dirichlet and Neumann boundary conditions in tDPD simulations. tDPD is an extension of the classic DPD framework with extra variables for describing the evolution of concentration fields. The transport of concentration is modeled by a Fickian flux and a random flux between particles, and an analytical formula is proposed to relate the mesoscopic concentration friction to the effective diffusion coefficient. To validate the present tDPD model and the boundary conditions, we perform three tDPDmore » simulations of one-dimensional diffusion with different boundary conditions, and the results show excellent agreement with the theoretical solutions. We also performed two-dimensional simulations of ADR systems and the tDPD simulations agree well with the results obtained by the spectral element method. Finally, we present an application of the tDPD model to the dynamic process of blood coagulation involving 25 reacting species in order to demonstrate the potential of tDPD in simulating biological dynamics at the mesoscale. We find that the tDPD solution of this comprehensive 25-species coagulation model is only twice as computationally expensive as the DPD simulation of the hydrodynamics only, which is a significant advantage over available continuum solvers.« less

Numerical and experimental approaches to simulate soil clogging in porous media

NASA Astrophysics Data System (ADS)

Kanarska, Yuliya; LLNL Team

2012-11-01

Failure of a dam by erosion ranks among the most serious accidents in civil engineering. The best way to prevent internal erosion is using adequate granular filters in the transition areas where important hydraulic gradients can appear. In case of cracking and erosion, if the filter is capable of retaining the eroded particles, the crack will seal and the dam safety will be ensured. A finite element numerical solution of the Navier-Stokes equations for fluid flow together with Lagrange multiplier technique for solid particles was applied to the simulation of soil filtration. The numerical approach was validated through comparison of numerical simulations with the experimental results of base soil particle clogging in the filter layers performed at ERDC. The numerical simulation correctly predicted flow and pressure decay due to particle clogging. The base soil particle distribution was almost identical to those measured in the laboratory experiment. To get more precise understanding of the soil transport in granular filters we investigated sensitivity of particle clogging mechanisms to various aspects such as particle size ration, the amplitude of hydraulic gradient, particle concentration and contact properties. By averaging the results derived from the grain-scale simulations, we investigated how those factors affect the semi-empirical multiphase model parameters in the large-scale simulation tool. The Department of Homeland Security Science and Technology Directorate provided funding for this research.

Modeling of long range frequency sweeping for energetic particle modes

NASA Astrophysics Data System (ADS)

Nyqvist, R. M.; Breizman, B. N.

2013-04-01

Long range frequency sweeping events are simulated numerically within a one-dimensional, electrostatic bump-on-tail model with fast particle sources and collisions. The numerical solution accounts for fast particle trapping and detrapping in an evolving wave field with a fixed wavelength, and it includes three distinct collisions operators: Drag (dynamical friction on the background electrons), Krook-type collisions, and velocity space diffusion. The effects of particle trapping and diffusion on the evolution of holes and clumps are investigated, and the occurrence of non-monotonic (hooked) frequency sweeping and asymptotically steady holes is discussed. The presented solution constitutes a step towards predictive modeling of frequency sweeping events in more realistic geometries.

MECHANISMS OF INORGANIC PARTICLE FORMATION DURING SUSPENSION HEATING OF SIMULATED AQEOUS WASTES

EPA Science Inventory

The paper gives results of measurements of metal partitioning between the fine condensation aerosol and the larger particles produced during rapid heating of polydisperse droplet streams of aqueous solutions containing nitrates of Cd, Pb, and Ni in a laboratory scale furnace. rim...

General solution for diffusion-controlled dissolution of spherical particles. 1. Theory.

PubMed

Wang, J; Flanagan, D R

1999-07-01

Three classical particle dissolution rate expressions are commonly used to interpret particle dissolution rate phenomena. Our analysis shows that an assumption used in the derivation of the traditional cube-root law may not be accurate under all conditions for diffusion-controlled particle dissolution. Mathematical analysis shows that the three classical particle dissolution rate expressions are approximate solutions to a general diffusion layer model. The cube-root law is most appropriate when particle size is much larger than the diffusion layer thickness, the two-thirds-root expression applies when the particle size is much smaller than the diffusion layer thickness. The square-root expression is intermediate between these two models. A general solution to the diffusion layer model for monodispersed spherical particles dissolution was derived for sink and nonsink conditions. Constant diffusion layer thickness was assumed in the derivation. Simulated dissolution data showed that the ratio between particle size and diffusion layer thickness (a0/h) is an important factor in controlling the shape of particle dissolution profiles. A new semiempirical general particle dissolution equation is also discussed which encompasses the three classical particle dissolution expressions. The success of the general equation in explaining limitations of traditional particle dissolution expressions demonstrates the usefulness of the general diffusion layer model.

Diffusion and interactions of interstitials in hard-sphere interstitial solid solutions

NASA Astrophysics Data System (ADS)

van der Meer, Berend; Lathouwers, Emma; Smallenburg, Frank; Filion, Laura

2017-12-01

Using computer simulations, we study the dynamics and interactions of interstitial particles in hard-sphere interstitial solid solutions. We calculate the free-energy barriers associated with their diffusion for a range of size ratios and densities. By applying classical transition state theory to these free-energy barriers, we predict the diffusion coefficients, which we find to be in good agreement with diffusion coefficients as measured using event-driven molecular dynamics simulations. These results highlight that transition state theory can capture the interstitial dynamics in the hard-sphere model system. Additionally, we quantify the interactions between the interstitials. We find that, apart from excluded volume interactions, the interstitial-interstitial interactions are almost ideal in our system. Lastly, we show that the interstitial diffusivity can be inferred from the large-particle fluctuations alone, thus providing an empirical relationship between the large-particle fluctuations and the interstitial diffusivity.

PIC simulations of a three component plasma described by Kappa distribution functions as observed in Saturn's magnetosphere

NASA Astrophysics Data System (ADS)

Barbosa, Marcos; Alves, Maria Virginia; Simões Junior, Fernando

2016-04-01

In plasmas out of thermodynamic equilibrium the particle velocity distribution can be described by the so called Kappa distribution. These velocity distribution functions are a generalization of the Maxwellian distribution. Since 1960, Kappa velocity distributions were observed in several regions of interplanetary space and astrophysical plasmas. Using KEMPO1 particle simulation code, modified to introduce Kappa distribution functions as initial conditions for particle velocities, the normal modes of propagation were analyzed in a plasma containing two species of electrons with different temperatures and densities and ions as a third specie.This type of plasma is usually found in magnetospheres such as in Saturn. Numerical solutions for the dispersion relation for such a plasma predict the presence of an electron-acoustic mode, besides the Langmuir and ion-acoustic modes. In the presence of an ambient magnetic field, the perpendicular propagation (Bernstein mode) also changes, as compared to a Maxwellian plasma, due to the Kappa distribution function. Here results for simulations with and without external magnetic field are presented. The parameters for the initial conditions in the simulations were obtained from the Cassini spacecraft data. Simulation results are compared with numerical solutions of the dispersion relation obtained in the literature and they are in good agreement.

Pressure-driven laminar flow switching for rapid exchange of solution environment around surface adhered biological particles

PubMed Central

Allen, Peter B.; Milne, Graham; Doepker, Byron R.; Chiu, Daniel T.

2010-01-01

This paper describes a technique for rapidly exchanging the solution environment near a surface by displacing laminar flow fluid streams using sudden changes in applied pressure. The method employs off-chip solenoid valves to induce pressure changes, which is important in keeping the microfluidic design simple and the operation of the system robust. The performance of this technique is characterized using simulation and validated with experiments. This technique adds to the microfluidic tool box that is currently available for manipulating the solution environment around biological particles and molecules. PMID:20221560

Metal release from stainless steel particles in vitro-influence of particle size.

PubMed

Midander, K; Pan, J; Wallinder, I Odnevall; Leygraf, C

2007-01-01

Human inhalation of airborne metallic particles is important for health risk assessment. To study interactions between metallic particles and the human body, metal release measurements of stainless steel powder particles were performed in two synthetic biological media simulating lung-like environments. Particle size and media strongly influence the metal release process. The release rate of Fe is enhanced compared with Cr and Ni. In artificial lysosomal fluid (ALF, pH 4.5), the accumulated amounts of released metal per particle loading increase drastically with decreasing particle size. The release rate of Fe per unit surface area increases with decreasing particle size. Compared with massive sheet metal, fine powder particles (<4 microm) show similar release rates of Cr and Ni, but a higher release rate of Fe. Release rates in Gamble's solution (pH 7.4), for all powders investigated, are significantly lower compared to ALF. No clear trend is seen related to particle size in Gamble's solution.

Fast Particle Methods for Multiscale Phenomena Simulations

NASA Technical Reports Server (NTRS)

Koumoutsakos, P.; Wray, A.; Shariff, K.; Pohorille, Andrew

2000-01-01

We are developing particle methods oriented at improving computational modeling capabilities of multiscale physical phenomena in : (i) high Reynolds number unsteady vortical flows, (ii) particle laden and interfacial flows, (iii)molecular dynamics studies of nanoscale droplets and studies of the structure, functions, and evolution of the earliest living cell. The unifying computational approach involves particle methods implemented in parallel computer architectures. The inherent adaptivity, robustness and efficiency of particle methods makes them a multidisciplinary computational tool capable of bridging the gap of micro-scale and continuum flow simulations. Using efficient tree data structures, multipole expansion algorithms, and improved particle-grid interpolation, particle methods allow for simulations using millions of computational elements, making possible the resolution of a wide range of length and time scales of these important physical phenomena.The current challenges in these simulations are in : [i] the proper formulation of particle methods in the molecular and continuous level for the discretization of the governing equations [ii] the resolution of the wide range of time and length scales governing the phenomena under investigation. [iii] the minimization of numerical artifacts that may interfere with the physics of the systems under consideration. [iv] the parallelization of processes such as tree traversal and grid-particle interpolations We are conducting simulations using vortex methods, molecular dynamics and smooth particle hydrodynamics, exploiting their unifying concepts such as : the solution of the N-body problem in parallel computers, highly accurate particle-particle and grid-particle interpolations, parallel FFT's and the formulation of processes such as diffusion in the context of particle methods. This approach enables us to transcend among seemingly unrelated areas of research.

Finite-element 3D simulation tools for high-current relativistic electron beams

NASA Astrophysics Data System (ADS)

Humphries, Stanley; Ekdahl, Carl

2002-08-01

The DARHT second-axis injector is a challenge for computer simulations. Electrons are subject to strong beam-generated forces. The fields are fully three-dimensional and accurate calculations at surfaces are critical. We describe methods applied in OmniTrak, a 3D finite-element code suite that can address DARHT and the full range of charged-particle devices. The system handles mesh generation, electrostatics, magnetostatics and self-consistent particle orbits. The MetaMesh program generates meshes of conformal hexahedrons to fit any user geometry. The code has the unique ability to create structured conformal meshes with cubic logic. Organized meshes offer advantages in speed and memory utilization in the orbit and field solutions. OmniTrak is a versatile charged-particle code that handles 3D electric and magnetic field solutions on independent meshes. The program can update both 3D field solutions from the calculated beam space-charge and current-density. We shall describe numerical methods for orbit tracking on a hexahedron mesh. Topics include: 1) identification of elements along the particle trajectory, 2) fast searches and adaptive field calculations, 3) interpolation methods to terminate orbits on material surfaces, 4) automatic particle generation on multiple emission surfaces to model space-charge-limited emission and field emission, 5) flexible Child law algorithms, 6) implementation of the dual potential model for 3D magnetostatics, and 7) assignment of charge and current from model particle orbits for self-consistent fields.

Stochastic weighted particle methods for population balance equations with coagulation, fragmentation and spatial inhomogeneity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, Kok Foong; Patterson, Robert I.A.; Wagner, Wolfgang

2015-12-15

Graphical abstract: -- Highlights: •Problems concerning multi-compartment population balance equations are studied. •A class of fragmentation weight transfer functions is presented. •Three stochastic weighted algorithms are compared against the direct simulation algorithm. •The numerical errors of the stochastic solutions are assessed as a function of fragmentation rate. •The algorithms are applied to a multi-dimensional granulation model. -- Abstract: This paper introduces stochastic weighted particle algorithms for the solution of multi-compartment population balance equations. In particular, it presents a class of fragmentation weight transfer functions which are constructed such that the number of computational particles stays constant during fragmentation events. Themore » weight transfer functions are constructed based on systems of weighted computational particles and each of it leads to a stochastic particle algorithm for the numerical treatment of population balance equations. Besides fragmentation, the algorithms also consider physical processes such as coagulation and the exchange of mass with the surroundings. The numerical properties of the algorithms are compared to the direct simulation algorithm and an existing method for the fragmentation of weighted particles. It is found that the new algorithms show better numerical performance over the two existing methods especially for systems with significant amount of large particles and high fragmentation rates.« less

Uncertainty in simulated groundwater-quality trends in transient flow

USGS Publications Warehouse

Starn, J. Jeffrey; Bagtzoglou, Amvrossios; Robbins, Gary A.

2013-01-01

In numerical modeling of groundwater flow, the result of a given solution method is affected by the way in which transient flow conditions and geologic heterogeneity are simulated. An algorithm is demonstrated that simulates breakthrough curves at a pumping well by convolution-based particle tracking in a transient flow field for several synthetic basin-scale aquifers. In comparison to grid-based (Eulerian) methods, the particle (Lagrangian) method is better able to capture multimodal breakthrough caused by changes in pumping at the well, although the particle method may be apparently nonlinear because of the discrete nature of particle arrival times. Trial-and-error choice of number of particles and release times can perhaps overcome the apparent nonlinearity. Heterogeneous aquifer properties tend to smooth the effects of transient pumping, making it difficult to separate their effects in parameter estimation. Porosity, a new parameter added for advective transport, can be accurately estimated using both grid-based and particle-based methods, but predictions can be highly uncertain, even in the simple, nonreactive case.

Spatio-Temporal Process Simulation of Dam-Break Flood Based on SPH

NASA Astrophysics Data System (ADS)

Wang, H.; Ye, F.; Ouyang, S.; Li, Z.

2018-04-01

On the basis of introducing the SPH (Smooth Particle Hydrodynamics) simulation method, the key research problems were given solutions in this paper, which ere the spatial scale and temporal scale adapting to the GIS(Geographical Information System) application, the boundary condition equations combined with the underlying surface, and the kernel function and parameters applicable to dam-break flood simulation. In this regards, a calculation method of spatio-temporal process emulation with elaborate particles for dam-break flood was proposed. Moreover the spatio-temporal process was dynamic simulated by using GIS modelling and visualization. The results show that the method gets more information, objectiveness and real situations.

Solving Single Machine Total Weighted Tardiness Problem with Unequal Release Date Using Neurohybrid Particle Swarm Optimization Approach.

PubMed

Cakar, Tarik; Koker, Rasit

2015-01-01

A particle swarm optimization algorithm (PSO) has been used to solve the single machine total weighted tardiness problem (SMTWT) with unequal release date. To find the best solutions three different solution approaches have been used. To prepare subhybrid solution system, genetic algorithms (GA) and simulated annealing (SA) have been used. In the subhybrid system (GA and SA), GA obtains a solution in any stage, that solution is taken by SA and used as an initial solution. When SA finds better solution than this solution, it stops working and gives this solution to GA again. After GA finishes working the obtained solution is given to PSO. PSO searches for better solution than this solution. Later it again sends the obtained solution to GA. Three different solution systems worked together. Neurohybrid system uses PSO as the main optimizer and SA and GA have been used as local search tools. For each stage, local optimizers are used to perform exploitation to the best particle. In addition to local search tools, neurodominance rule (NDR) has been used to improve performance of last solution of hybrid-PSO system. NDR checked sequential jobs according to total weighted tardiness factor. All system is named as neurohybrid-PSO solution system.

Approximate Algorithms for Computing Spatial Distance Histograms with Accuracy Guarantees

PubMed Central

Grupcev, Vladimir; Yuan, Yongke; Tu, Yi-Cheng; Huang, Jin; Chen, Shaoping; Pandit, Sagar; Weng, Michael

2014-01-01

Particle simulation has become an important research tool in many scientific and engineering fields. Data generated by such simulations impose great challenges to database storage and query processing. One of the queries against particle simulation data, the spatial distance histogram (SDH) query, is the building block of many high-level analytics, and requires quadratic time to compute using a straightforward algorithm. Previous work has developed efficient algorithms that compute exact SDHs. While beating the naive solution, such algorithms are still not practical in processing SDH queries against large-scale simulation data. In this paper, we take a different path to tackle this problem by focusing on approximate algorithms with provable error bounds. We first present a solution derived from the aforementioned exact SDH algorithm, and this solution has running time that is unrelated to the system size N. We also develop a mathematical model to analyze the mechanism that leads to errors in the basic approximate algorithm. Our model provides insights on how the algorithm can be improved to achieve higher accuracy and efficiency. Such insights give rise to a new approximate algorithm with improved time/accuracy tradeoff. Experimental results confirm our analysis. PMID:24693210

Realistic simulations of a cyclotron spiral inflector within a particle-in-cell framework

NASA Astrophysics Data System (ADS)

Winklehner, Daniel; Adelmann, Andreas; Gsell, Achim; Kaman, Tulin; Campo, Daniela

2017-12-01

We present an upgrade to the particle-in-cell ion beam simulation code opal that enables us to run highly realistic simulations of the spiral inflector system of a compact cyclotron. This upgrade includes a new geometry class and field solver that can handle the complicated boundary conditions posed by the electrode system in the central region of the cyclotron both in terms of particle termination, and calculation of self-fields. Results are benchmarked against the analytical solution of a coasting beam. As a practical example, the spiral inflector and the first revolution in a 1 MeV /amu test cyclotron, located at Best Cyclotron Systems, Inc., are modeled and compared to the simulation results. We find that opal can now handle arbitrary boundary geometries with relative ease. Simulated injection efficiencies and beam shape compare well with measured efficiencies and a preliminary measurement of the beam distribution after injection.

Moving charged particles in lattice Boltzmann-based electrokinetics

NASA Astrophysics Data System (ADS)

Kuron, Michael; Rempfer, Georg; Schornbaum, Florian; Bauer, Martin; Godenschwager, Christian; Holm, Christian; de Graaf, Joost

2016-12-01

The motion of ionic solutes and charged particles under the influence of an electric field and the ensuing hydrodynamic flow of the underlying solvent is ubiquitous in aqueous colloidal suspensions. The physics of such systems is described by a coupled set of differential equations, along with boundary conditions, collectively referred to as the electrokinetic equations. Capuani et al. [J. Chem. Phys. 121, 973 (2004)] introduced a lattice-based method for solving this system of equations, which builds upon the lattice Boltzmann algorithm for the simulation of hydrodynamic flow and exploits computational locality. However, thus far, a description of how to incorporate moving boundary conditions into the Capuani scheme has been lacking. Moving boundary conditions are needed to simulate multiple arbitrarily moving colloids. In this paper, we detail how to introduce such a particle coupling scheme, based on an analogue to the moving boundary method for the pure lattice Boltzmann solver. The key ingredients in our method are mass and charge conservation for the solute species and a partial-volume smoothing of the solute fluxes to minimize discretization artifacts. We demonstrate our algorithm's effectiveness by simulating the electrophoresis of charged spheres in an external field; for a single sphere we compare to the equivalent electro-osmotic (co-moving) problem. Our method's efficiency and ease of implementation should prove beneficial to future simulations of the dynamics in a wide range of complex nanoscopic and colloidal systems that were previously inaccessible to lattice-based continuum algorithms.

Electrochemical Impedance Spectroscopy and Corrosion Behavior of Co/CeO2 Nanocomposite Coatings in Simulating Body Fluid Solution

NASA Astrophysics Data System (ADS)

Benea, Lidia

2013-02-01

A series of Co/CeO2 (25 nm) nanocomposite coating materials by electrodeposition were successfully prepared containing different cerium oxide composition in the cobalt-plating bath. Stainless steel (304L) was used as support material for nanocomposite coatings. The nano-CeO2 is uniformly incorporated into cobalt matrix, and the effect on surface morphologies was identified by scanning electron microscopy with energy-dispersive X-ray analysis. Codeposition of nano-CeO2 particles with cobalt disturbs the regular surface morphology of the cobalt coatings. It should be noted that the as-prepared Co/CeO2 nanocomposite coatings were found to be much superior in corrosion resistance over those of pure cobalt coatings materials based on a series of electrochemical impedance spectroscopy measurements in simulating body fluid solution. With increase in the nano-CeO2 particles concentration in the cobalt electrolyte, it is observed that the corrosion resistance of Co/CeO2 increases. Co/CeO2 nanocomposite coatings have higher polarization resistance as compared with pure cobalt layers in simulating body fluid solution.

Extended Magnetohydrodynamics with Embedded Particle-in-Cell Simulation of Ganymede's Magnetosphere

NASA Technical Reports Server (NTRS)

Toth, Gabor; Jia, Xianzhe; Markidis, Stefano; Peng, Ivy Bo; Chen, Yuxi; Daldorff, Lars K. S.; Tenishev, Valeriy M.; Borovikov, Dmitry; Haiducek, John D.; Gombosi, Tamas I.;

Nonlocal birth-death competitive dynamics with volume exclusion

NASA Astrophysics Data System (ADS)

Khalil, Nagi; López, Cristóbal; Hernández-García, Emilio

2017-06-01

A stochastic birth-death competition model for particles with excluded volume is proposed. The particles move, reproduce, and die on a regular lattice. While the death rate is constant, the birth rate is spatially nonlocal and implements inter-particle competition by a dependence on the number of particles within a finite distance. The finite volume of particles is accounted for by fixing an upper value to the number of particles that can occupy a lattice node, compromising births and movements. We derive closed macroscopic equations for the density of particles and spatial correlation at two adjacent sites. Under different conditions, the description is further reduced to a single equation for the particle density that contains three terms: diffusion, a linear death, and a highly nonlinear and nonlocal birth term. Steady-state homogeneous solutions, their stability which reveals spatial pattern formation, and the dynamics of time-dependent homogeneous solutions are discussed and compared, in the one-dimensional case, with numerical simulations of the particle system.

Motion of a Janus particle very near a wall

NASA Astrophysics Data System (ADS)

Rashidi, Aidin; Wirth, Christopher L.

2017-12-01

This article describes the simulated Brownian motion of a sphere comprising hemispheres of unequal zeta potential (i.e., "Janus" particle) very near a wall. The simulation tool was developed and used to assist in the methodology development for applying Total Internal Reflection Microscopy (TIRM) to anisotropic particles. Simulations of the trajectory of a Janus sphere with cap density matching that of the base particle very near a boundary were used to construct 3D potential energy landscapes that were subsequently used to infer particle and solution properties, as would be done in a TIRM measurement. Results showed that the potential energy landscape of a Janus sphere has a transition region at the location of the boundary between the two Janus halves, which depended on the relative zeta potential magnitude. The potential energy landscape was fit to accurately obtain the zeta potential of each hemisphere, particle size, minimum potential energy position and electrolyte concentration, or Debye length. We also determined the appropriate orientation bin size and regimes over which the potential energy landscape should be fit to obtain system properties. Our simulations showed that an experiment may require more than 106 observations to obtain a suitable potential energy landscape as a consequence of the multivariable nature of observations for an anisotropic particle. These results illustrate important considerations for conducting TIRM for anisotropic particles.

Amplifying Dynamic Nuclear Polarization of Frozen Solutions by Incorporating Dielectric Particles

PubMed Central

2014-01-01

There is currently great interest in understanding the limits on NMR signal enhancements provided by dynamic nuclear polarization (DNP), and in particular if the theoretical maximum enhancements can be achieved. We show that over a 2-fold improvement in cross-effect DNP enhancements can be achieved in MAS experiments on frozen solutions by simply incorporating solid particles into the sample. At 9.4 T and ∼105 K, enhancements up to εH = 515 are obtained in this way, corresponding to 78% of the theoretical maximum. We also underline that degassing of the sample is important to achieve highest enhancements. We link the amplification effect to the dielectric properties of the solid material, which probably gives rise to scattering, diffraction, and amplification of the microwave field in the sample. This is substantiated by simulations of microwave propagation. A reduction in sample heating at a given microwave power also likely occurs due to reduced dielectric loss. Simulations indicate that the microwave field (and thus the DNP enhancement) is inhomogeneous in the sample, and we deduce that in these experiments between 5 and 10% of the solution actually yields the theoretical maximum signal enhancement of 658. The effect is demonstrated for a variety of particles added to both aqueous and organic biradical solutions. PMID:25285480

Aerosol simulation including chemical and nuclear reactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Marwil, E.S.; Lemmon, E.C.

1985-01-01

The numerical simulation of aerosol transport, including the effects of chemical and nuclear reactions presents a challenging dynamic accounting problem. Particles of different sizes agglomerate and settle out due to various mechanisms, such as diffusion, diffusiophoresis, thermophoresis, gravitational settling, turbulent acceleration, and centrifugal acceleration. Particles also change size, due to the condensation and evaporation of materials on the particle. Heterogeneous chemical reactions occur at the interface between a particle and the suspending medium, or a surface and the gas in the aerosol. Homogeneous chemical reactions occur within the aersol suspending medium, within a particle, and on a surface. These reactionsmore » may include a phase change. Nuclear reactions occur in all locations. These spontaneous transmutations from one element form to another occur at greatly varying rates and may result in phase or chemical changes which complicate the accounting process. This paper presents an approach for inclusion of these effects on the transport of aerosols. The accounting system is very complex and results in a large set of stiff ordinary differential equations (ODEs). The techniques for numerical solution of these ODEs require special attention to achieve their solution in an efficient and affordable manner. 4 refs.« less

Spatial Variability of Organic Carbon in a Fractured Mudstone and Its Effect on the Retention and Release of Trichloroethene (TCE)

NASA Astrophysics Data System (ADS)

Sole-Mari, G.; Fernandez-Garcia, D.

2016-12-01

Random Walk Particle Tracking (RWPT) coupled with Kernel Density Estimation (KDE) has been recently proposed to simulate reactive transport in porous media. KDE provides an optimal estimation of the area of influence of particles which is a key element to simulate nonlinear chemical reactions. However, several important drawbacks can be identified: (1) the optimal KDE method is computationally intensive and thereby cannot be used at each time step of the simulation; (2) it does not take advantage of the prior information about the physical system and the previous history of the solute plume; (3) even if the kernel is optimal, the relative error in RWPT simulations typically increases over time as the particle density diminishes by dilution. To overcome these problems, we propose an adaptive branching random walk methodology that incorporates the physics, the particle history and maintains accuracy with time. The method allows particles to efficiently split and merge when necessary as well as to optimally adapt their local kernel shape without having to recalculate the kernel size. We illustrate the advantage of the method by simulating complex reactive transport problems in randomly heterogeneous porous media.

Locally adaptive methods for KDE-based random walk models of reactive transport in porous media

NASA Astrophysics Data System (ADS)

Sole-Mari, G.; Fernandez-Garcia, D.

2017-12-01

Random Walk Particle Tracking (RWPT) coupled with Kernel Density Estimation (KDE) has been recently proposed to simulate reactive transport in porous media. KDE provides an optimal estimation of the area of influence of particles which is a key element to simulate nonlinear chemical reactions. However, several important drawbacks can be identified: (1) the optimal KDE method is computationally intensive and thereby cannot be used at each time step of the simulation; (2) it does not take advantage of the prior information about the physical system and the previous history of the solute plume; (3) even if the kernel is optimal, the relative error in RWPT simulations typically increases over time as the particle density diminishes by dilution. To overcome these problems, we propose an adaptive branching random walk methodology that incorporates the physics, the particle history and maintains accuracy with time. The method allows particles to efficiently split and merge when necessary as well as to optimally adapt their local kernel shape without having to recalculate the kernel size. We illustrate the advantage of the method by simulating complex reactive transport problems in randomly heterogeneous porous media.

A self-organizing Lagrangian particle method for adaptive-resolution advection-diffusion simulations

NASA Astrophysics Data System (ADS)

Reboux, Sylvain; Schrader, Birte; Sbalzarini, Ivo F.

2012-05-01

We present a novel adaptive-resolution particle method for continuous parabolic problems. In this method, particles self-organize in order to adapt to local resolution requirements. This is achieved by pseudo forces that are designed so as to guarantee that the solution is always well sampled and that no holes or clusters develop in the particle distribution. The particle sizes are locally adapted to the length scale of the solution. Differential operators are consistently evaluated on the evolving set of irregularly distributed particles of varying sizes using discretization-corrected operators. The method does not rely on any global transforms or mapping functions. After presenting the method and its error analysis, we demonstrate its capabilities and limitations on a set of two- and three-dimensional benchmark problems. These include advection-diffusion, the Burgers equation, the Buckley-Leverett five-spot problem, and curvature-driven level-set surface refinement.

An evaluation of noise reduction algorithms for particle-based fluid simulations in multi-scale applications

NASA Astrophysics Data System (ADS)

Zimoń, M. J.; Prosser, R.; Emerson, D. R.; Borg, M. K.; Bray, D. J.; Grinberg, L.; Reese, J. M.

2016-11-01

Filtering of particle-based simulation data can lead to reduced computational costs and enable more efficient information transfer in multi-scale modelling. This paper compares the effectiveness of various signal processing methods to reduce numerical noise and capture the structures of nano-flow systems. In addition, a novel combination of these algorithms is introduced, showing the potential of hybrid strategies to improve further the de-noising performance for time-dependent measurements. The methods were tested on velocity and density fields, obtained from simulations performed with molecular dynamics and dissipative particle dynamics. Comparisons between the algorithms are given in terms of performance, quality of the results and sensitivity to the choice of input parameters. The results provide useful insights on strategies for the analysis of particle-based data and the reduction of computational costs in obtaining ensemble solutions.

A generalized transport-velocity formulation for smoothed particle hydrodynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Chi; Hu, Xiangyu Y., E-mail: xiangyu.hu@tum.de; Adams, Nikolaus A.

The standard smoothed particle hydrodynamics (SPH) method suffers from tensile instability. In fluid-dynamics simulations this instability leads to particle clumping and void regions when negative pressure occurs. In solid-dynamics simulations, it results in unphysical structure fragmentation. In this work the transport-velocity formulation of Adami et al. (2013) is generalized for providing a solution of this long-standing problem. Other than imposing a global background pressure, a variable background pressure is used to modify the particle transport velocity and eliminate the tensile instability completely. Furthermore, such a modification is localized by defining a shortened smoothing length. The generalized formulation is suitable formore » fluid and solid materials with and without free surfaces. The results of extensive numerical tests on both fluid and solid dynamics problems indicate that the new method provides a unified approach for multi-physics SPH simulations.« less

Computer Models Simulate Fine Particle Dispersion

NASA Technical Reports Server (NTRS)

2010-01-01

Through a NASA Seed Fund partnership with DEM Solutions Inc., of Lebanon, New Hampshire, scientists at Kennedy Space Center refined existing software to study the electrostatic phenomena of granular and bulk materials as they apply to planetary surfaces. The software, EDEM, allows users to import particles and obtain accurate representations of their shapes for modeling purposes, such as simulating bulk solids behavior, and was enhanced to be able to more accurately model fine, abrasive, cohesive particles. These new EDEM capabilities can be applied in many industries unrelated to space exploration and have been adopted by several prominent U.S. companies, including John Deere, Pfizer, and Procter & Gamble.

Dissolution of Lipid-Based Matrices in Simulated Gastrointestinal Solutions to Evaluate Their Potential for the Encapsulation of Bioactive Ingredients for Foods.

PubMed

Raymond, Yves; Champagne, Claude P

2014-01-01

The goal of the study was to compare the dissolution of chocolate to other lipid-based matrices suitable for the microencapsulation of bioactive ingredients in simulated gastrointestinal solutions. Particles having approximately 750 μm or 2.5 mm were prepared from the following lipid-based matrices: cocoa butter, fractionated palm kernel oil (FPKO), chocolate, beeswax, carnauba wax, and paraffin. They were added to solutions designed to simulate gastric secretions (GS) or duodenum secretions (DS) at 37°C. Paraffin, carnauba wax, and bees wax did not dissolve in either the GS or DS media. Cocoa butter, FPKO, and chocolate dissolved in the DS medium. Cocoa butter, and to a lesser extent chocolate, also dissolved in the GS medium. With chocolate, dissolution was twice as fast as that with small particles (750 μm) as compared to the larger (2.5 mm) ones. With 750 μm particle sizes, 90% dissolution of chocolate beads was attained after only 60 minutes in the DS medium, while it took 120 minutes for 70% of FPKO beads to dissolve in the same conditions. The data are discussed from the perspective of controlled release in the gastrointestinal tract of encapsulated ingredients (minerals, oils, probiotic bacteria, enzymes, vitamins, and peptides) used in the development of functional foods.

Dissolution of Lipid-Based Matrices in Simulated Gastrointestinal Solutions to Evaluate Their Potential for the Encapsulation of Bioactive Ingredients for Foods

PubMed Central

Champagne, Claude P.

2014-01-01

The goal of the study was to compare the dissolution of chocolate to other lipid-based matrices suitable for the microencapsulation of bioactive ingredients in simulated gastrointestinal solutions. Particles having approximately 750 μm or 2.5 mm were prepared from the following lipid-based matrices: cocoa butter, fractionated palm kernel oil (FPKO), chocolate, beeswax, carnauba wax, and paraffin. They were added to solutions designed to simulate gastric secretions (GS) or duodenum secretions (DS) at 37°C. Paraffin, carnauba wax, and bees wax did not dissolve in either the GS or DS media. Cocoa butter, FPKO, and chocolate dissolved in the DS medium. Cocoa butter, and to a lesser extent chocolate, also dissolved in the GS medium. With chocolate, dissolution was twice as fast as that with small particles (750 μm) as compared to the larger (2.5 mm) ones. With 750 μm particle sizes, 90% dissolution of chocolate beads was attained after only 60 minutes in the DS medium, while it took 120 minutes for 70% of FPKO beads to dissolve in the same conditions. The data are discussed from the perspective of controlled release in the gastrointestinal tract of encapsulated ingredients (minerals, oils, probiotic bacteria, enzymes, vitamins, and peptides) used in the development of functional foods. PMID:26904647

Accelerating Science with Generative Adversarial Networks: An Application to 3D Particle Showers in Multilayer Calorimeters

NASA Astrophysics Data System (ADS)

Paganini, Michela; de Oliveira, Luke; Nachman, Benjamin

2018-01-01

Physicists at the Large Hadron Collider (LHC) rely on detailed simulations of particle collisions to build expectations of what experimental data may look like under different theoretical modeling assumptions. Petabytes of simulated data are needed to develop analysis techniques, though they are expensive to generate using existing algorithms and computing resources. The modeling of detectors and the precise description of particle cascades as they interact with the material in the calorimeter are the most computationally demanding steps in the simulation pipeline. We therefore introduce a deep neural network-based generative model to enable high-fidelity, fast, electromagnetic calorimeter simulation. There are still challenges for achieving precision across the entire phase space, but our current solution can reproduce a variety of particle shower properties while achieving speedup factors of up to 100 000 × . This opens the door to a new era of fast simulation that could save significant computing time and disk space, while extending the reach of physics searches and precision measurements at the LHC and beyond.

Rotating states of self-propelling particles in two dimensions.

PubMed

Chen, Hsuan-Yi; Leung, Kwan-Tai

2006-05-01

We present particle-based simulations and a continuum theory for steady rotating flocks formed by self-propelling particles (SPPs) in two-dimensional space. Our models include realistic but simple rules for the self-propelling, drag, and interparticle interactions. Among other coherent structures, in particle-based simulations we find steady rotating flocks when the velocity of the particles lacks long-range alignment. Physical characteristics of the rotating flock are measured and discussed. We construct a phenomenological continuum model and seek steady-state solutions for a rotating flock. We show that the velocity and density profiles become simple in two limits. In the limit of weak alignment, we find that all particles move with the same speed and the density of particles vanishes near the center of the flock due to the divergence of centripetal force. In the limit of strong body force, the density of particles within the flock is uniform and the velocity of the particles close to the center of the flock becomes small.

Large eddy simulation modeling of particle-laden flows in complex terrain

NASA Astrophysics Data System (ADS)

Salesky, S.; Giometto, M. G.; Chamecki, M.; Lehning, M.; Parlange, M. B.

2017-12-01

The transport, deposition, and erosion of heavy particles over complex terrain in the atmospheric boundary layer is an important process for hydrology, air quality forecasting, biology, and geomorphology. However, in situ observations can be challenging in complex terrain due to spatial heterogeneity. Furthermore, there is a need to develop numerical tools that can accurately represent the physics of these multiphase flows over complex surfaces. We present a new numerical approach to accurately model the transport and deposition of heavy particles in complex terrain using large eddy simulation (LES). Particle transport is represented through solution of the advection-diffusion equation including terms that represent gravitational settling and inertia. The particle conservation equation is discretized in a cut-cell finite volume framework in order to accurately enforce mass conservation. Simulation results will be validated with experimental data, and numerical considerations required to enforce boundary conditions at the surface will be discussed. Applications will be presented in the context of snow deposition and transport, as well as urban dispersion.

Effect of turbulence modelling to predict combustion and nanoparticle production in the flame assisted spray dryer based on computational fluid dynamics

NASA Astrophysics Data System (ADS)

Septiani, Eka Lutfi; Widiyastuti, W.; Winardi, Sugeng; Machmudah, Siti; Nurtono, Tantular; Kusdianto

2016-02-01

Flame assisted spray dryer are widely uses for large-scale production of nanoparticles because of it ability. Numerical approach is needed to predict combustion and particles production in scale up and optimization process due to difficulty in experimental observation and relatively high cost. Computational Fluid Dynamics (CFD) can provide the momentum, energy and mass transfer, so that CFD more efficient than experiment due to time and cost. Here, two turbulence models, k-ɛ and Large Eddy Simulation were compared and applied in flame assisted spray dryer system. The energy sources for particle drying was obtained from combustion between LPG as fuel and air as oxidizer and carrier gas that modelled by non-premixed combustion in simulation. Silica particles was used to particle modelling from sol silica solution precursor. From the several comparison result, i.e. flame contour, temperature distribution and particle size distribution, Large Eddy Simulation turbulence model can provide the closest data to the experimental result.

Preparation and characterisation of hydrocortisone particles using a supercritical fluids extraction process.

PubMed

Velaga, Sitaram P; Ghaderi, Raouf; Carlfors, Johan

2002-01-14

Crystallisation and subsequent milling of pharmaceutical powders by traditional methods often cause variations in physicochemical properties thereby influencing bioavailability of the formulation. Crystallisation of drug substances using supercritical fluids (SFs) offers some advantages over existing traditional methods in controlling particle characteristics. The novel particle formation method, solution enhanced dispersion by supercritical (SEDS) fluids was used for the preparation of hydrocortisone (HC) particles. The influence of processing conditions on the solid-state properties of the particles was studied. HC, an anti-inflammatory corticosteroid, particles were prepared from acetone and methanol solutions using the SEDS process. The solutions were dispersed with supercritical CO(2), acting as an anti-solvent, through a specially designed co-axial nozzle into a pressured vessel maintained at a specific constant temperature and pressure. The temperatures and pressures studied were 40-90 degrees C and 90-180 bar, respectively. The relative flow rates of drug solution to CO(2) were varied between 0.002 and 0.03. Solid-state characterisation of particles included differential scanning calorimetry (DSC), X-ray powder diffraction (XRPD), solubility studies and scanning electron microscopy (SEM) examination. The aerodynamic properties of SEDS prepared particles were determined by a multistage liquid impinger (MLI). Particles produced from acetone solutions were crystalline needles, melting at 221+/-2 degrees C. Their morphology was independent of processing conditions. With methanol solutions, particles were flakes or needles depending on the processing temperature and pressure. This material melted at 216+/-1 degrees C, indicating a different crystal structure from the original material, in agreement with observed differences in the position and intensity of the XRPD peaks. The simulated lung deposition, using the MLI, for HC powder was improved after SEDS processing. It was possible to produce and control the crystallinity, morphology, and aerodynamic properties of HC particles with the SEDS technique. This method may be useful for the processing of inhalation powders.

Size distribution spectrum of noninertial particles in turbulence

NASA Astrophysics Data System (ADS)

Saito, Izumi; Gotoh, Toshiyuki; Watanabe, Takeshi

2018-05-01

Collision-coalescence growth of noninertial particles in three-dimensional homogeneous isotropic turbulence is studied. Smoluchowski's coagulation equation describes the evolution of the size distribution of particles in this system. By applying a methodology based on turbulence theory, the equation is shown to have a steady-state solution, which corresponds to the Kolmogorov-type power-law spectrum. Direct numerical simulations of turbulence and Lagrangian particles are conducted. The result shows that the size distribution in a statistically steady state agrees accurately with the theoretical prediction.

Smoothed particle hydrodynamics model for Landau-Lifshitz-Navier-Stokes and advection-diffusion equations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kordilla, Jannes, E-mail: jkordil@gwdg.de; Pan, Wenxiao, E-mail: Wenxiao.Pan@pnnl.gov; Tartakovsky, Alexandre, E-mail: alexandre.tartakovsky@pnnl.gov

2014-12-14

We propose a novel smoothed particle hydrodynamics (SPH) discretization of the fully coupled Landau-Lifshitz-Navier-Stokes (LLNS) and stochastic advection-diffusion equations. The accuracy of the SPH solution of the LLNS equations is demonstrated by comparing the scaling of velocity variance and the self-diffusion coefficient with kinetic temperature and particle mass obtained from the SPH simulations and analytical solutions. The spatial covariance of pressure and velocity fluctuations is found to be in a good agreement with theoretical models. To validate the accuracy of the SPH method for coupled LLNS and advection-diffusion equations, we simulate the interface between two miscible fluids. We study formationmore » of the so-called “giant fluctuations” of the front between light and heavy fluids with and without gravity, where the light fluid lies on the top of the heavy fluid. We find that the power spectra of the simulated concentration field are in good agreement with the experiments and analytical solutions. In the absence of gravity, the power spectra decay as the power −4 of the wavenumber—except for small wavenumbers that diverge from this power law behavior due to the effect of finite domain size. Gravity suppresses the fluctuations, resulting in much weaker dependence of the power spectra on the wavenumber. Finally, the model is used to study the effect of thermal fluctuation on the Rayleigh-Taylor instability, an unstable dynamics of the front between a heavy fluid overlaying a light fluid. The front dynamics is shown to agree well with the analytical solutions.« less

Smoothed particle hydrodynamics model for Landau-Lifshitz-Navier-Stokes and advection-diffusion equations.

PubMed

Kordilla, Jannes; Pan, Wenxiao; Tartakovsky, Alexandre

2014-12-14

We propose a novel smoothed particle hydrodynamics (SPH) discretization of the fully coupled Landau-Lifshitz-Navier-Stokes (LLNS) and stochastic advection-diffusion equations. The accuracy of the SPH solution of the LLNS equations is demonstrated by comparing the scaling of velocity variance and the self-diffusion coefficient with kinetic temperature and particle mass obtained from the SPH simulations and analytical solutions. The spatial covariance of pressure and velocity fluctuations is found to be in a good agreement with theoretical models. To validate the accuracy of the SPH method for coupled LLNS and advection-diffusion equations, we simulate the interface between two miscible fluids. We study formation of the so-called "giant fluctuations" of the front between light and heavy fluids with and without gravity, where the light fluid lies on the top of the heavy fluid. We find that the power spectra of the simulated concentration field are in good agreement with the experiments and analytical solutions. In the absence of gravity, the power spectra decay as the power -4 of the wavenumber-except for small wavenumbers that diverge from this power law behavior due to the effect of finite domain size. Gravity suppresses the fluctuations, resulting in much weaker dependence of the power spectra on the wavenumber. Finally, the model is used to study the effect of thermal fluctuation on the Rayleigh-Taylor instability, an unstable dynamics of the front between a heavy fluid overlaying a light fluid. The front dynamics is shown to agree well with the analytical solutions.

Smoothed particle hydrodynamics model for Landau-Lifshitz Navier-Stokes and advection-diffusion equations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kordilla, Jannes; Pan, Wenxiao; Tartakovsky, Alexandre M.

2014-12-14

We propose a novel Smoothed Particle Hydrodynamics (SPH) discretization of the fully-coupled Landau-Lifshitz-Navier-Stokes (LLNS) and advection-diffusion equations. The accuracy of the SPH solution of the LLNS equations is demonstrated by comparing the scaling of velocity variance and self-diffusion coefficient with kinetic temperature and particle mass obtained from the SPH simulations and analytical solutions. The spatial covariance of pressure and velocity fluctuations are found to be in a good agreement with theoretical models. To validate the accuracy of the SPH method for the coupled LLNS and advection-diffusion equations, we simulate the interface between two miscible fluids. We study the formation ofmore » the so-called giant fluctuations of the front between light and heavy fluids with and without gravity, where the light fluid lays on the top of the heavy fluid. We find that the power spectra of the simulated concentration field is in good agreement with the experiments and analytical solutions. In the absence of gravity the the power spectra decays as the power -4 of the wave number except for small wave numbers which diverge from this power law behavior due to the effect of finite domain size. Gravity suppresses the fluctuations resulting in the much weaker dependence of the power spectra on the wave number. Finally the model is used to study the effect of thermal fluctuation on the Rayleigh-Taylor instability, an unstable dynamics of the front between a heavy fluid overlying a light fluid. The front dynamics is shown to agree well with the analytical solutions.« less

AB INITIO PULSAR MAGNETOSPHERE: THREE-DIMENSIONAL PARTICLE-IN-CELL SIMULATIONS OF OBLIQUE PULSARS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Philippov, Alexander A.; Spitkovsky, Anatoly; Cerutti, Benoit, E-mail: sashaph@princeton.edu

2015-03-01

We present “first-principles” relativistic particle-in-cell simulations of the oblique pulsar magnetosphere with pair formation. The magnetosphere starts to form with particles extracted from the surface of the neutron star. These particles are accelerated by surface electric fields and emit photons capable of producing electron–positron pairs. We inject secondary pairs at the locations of primary energetic particles whose energy exceeds the threshold for pair formation. We find solutions that are close to the ideal force-free magnetosphere with the Y-point and current sheet. Solutions with obliquities ≤40° do not show pair production in the open field line region because the local currentmore » density along the magnetic field is below the Goldreich–Julian value. The bulk outflow in these solutions is charge-separated, and pair formation happens in the current sheet and return current layer only. Solutions with higher inclinations show pair production in the open field line region, with high multiplicity of the bulk flow and the size of the pair-producing region increasing with inclination. We observe the spin-down of the star to be comparable to MHD model predictions. The magnetic dissipation in the current sheet ranges between 20% for the aligned rotator and 3% for the orthogonal rotator. Our results suggest that for low obliquity neutron stars with suppressed pair formation at the light cylinder, the presence of phenomena related to pair activity in the bulk of the polar region, e.g., radio emission, may crucially depend on the physics beyond our simplified model, such as the effects of curved spacetime or multipolar surface fields.« less

A Kernel-based Lagrangian method for imperfectly-mixed chemical reactions

NASA Astrophysics Data System (ADS)

Schmidt, Michael J.; Pankavich, Stephen; Benson, David A.

2017-05-01

Current Lagrangian (particle-tracking) algorithms used to simulate diffusion-reaction equations must employ a certain number of particles to properly emulate the system dynamics-particularly for imperfectly-mixed systems. The number of particles is tied to the statistics of the initial concentration fields of the system at hand. Systems with shorter-range correlation and/or smaller concentration variance require more particles, potentially limiting the computational feasibility of the method. For the well-known problem of bimolecular reaction, we show that using kernel-based, rather than Dirac delta, particles can significantly reduce the required number of particles. We derive the fixed width of a Gaussian kernel for a given reduced number of particles that analytically eliminates the error between kernel and Dirac solutions at any specified time. We also show how to solve for the fixed kernel size by minimizing the squared differences between solutions over any given time interval. Numerical results show that the width of the kernel should be kept below about 12% of the domain size, and that the analytic equations used to derive kernel width suffer significantly from the neglect of higher-order moments. The simulations with a kernel width given by least squares minimization perform better than those made to match at one specific time. A heuristic time-variable kernel size, based on the previous results, performs on par with the least squares fixed kernel size.

Numerical Simulations of Particle Deposition in Metal Foam Heat Exchangers

NASA Astrophysics Data System (ADS)

Sauret, Emilie; Saha, Suvash C.; Gu, Yuantong

2013-01-01

Australia is a high-potential country for geothermal power with reserves currently estimated in the tens of millions of petajoules, enough to power the nation for at least 1000 years at current usage. However, these resources are mainly located in isolated arid regions where water is scarce. Therefore, wet cooling systems for geothermal plants in Australia are the least attractive solution and thus air-cooled heat exchangers are preferred. In order to increase the efficiency of such heat exchangers, metal foams have been used. One issue raised by this solution is the fouling caused by dust deposition. In this case, the heat transfer characteristics of the metal foam heat exchanger can dramatically deteriorate. Exploring the particle deposition property in the metal foam exchanger becomes crucial. This paper is a numerical investigation aimed to address this issue. Two-dimensional (2D) numerical simulations of a standard one-row tube bundle wrapped with metal foam in cross-flow are performed and highlight preferential particle deposition areas.

Parameterization of aerosol scavenging due to atmospheric ionization under varying relative humidity

NASA Astrophysics Data System (ADS)

Zhang, Liang; Tinsley, Brian A.

2017-05-01

Simulations and parameterizations of the modulation of aerosol scavenging by electric charges on particles and droplets for different relative humidities have been made for 3 μm radii droplets and a wide range of particle radii. For droplets and particles with opposite-sign charges, the attractive Coulomb force increases the collision rate coefficients above values due to other forces. With same-sign charges, the repulsive Coulomb force decreases the rate coefficients, and the short-range attractive image forces become important. The phoretic forces are attractive for relative humidity less than 100% and repulsive for relative humidity greater than 100% and have increasing overall effect for particle radii up to about 1 μm. There is an analytic solution for rate coefficients if only inverse square forces are present, but due to the presence of image forces, and for larger particles the intercept, weight, and the flow around the particle affecting the droplet trajectory, the simulated results usually depart far from the analytic solution. We give simple empirical parameterization formulas for some cases and more complex parameterizations for more exact fits to the simulated results. The results can be used in cloud models with growing droplets, as in updrafts, as well as with evaporating droplets in downdrafts. There is considered to be little scavenging of uncharged ice-forming nuclei in updrafts, but with charged ice-forming nuclei it is possible for scavenging in updrafts in cold clouds to produce contact ice nucleation. Scavenging in updrafts below the freezing level produces immersion nuclei that promote enhanced freezing as droplets rise above it.

Establishing conditions for simulating hydrophobic solutes in electric fields by molecular dynamics: effects of the long-range van der Waals treatment on the apparent particle mobility.

PubMed

Miličević, Zoran; Marrink, Siewert J; Smith, Ana-Sunčana; Smith, David M

2014-08-01

Despite considerable effort over the last decade, the interactions between solutes and solvents in the presence of electric fields have not yet been fully understood. A very useful manner in which to study these systems is through the application of molecular dynamics (MD) simulations. However, a number of MD studies have shown a tremendous sensitivity of the migration rate of a hydrophobic solute to the treatment of the long range part of the van der Waals interactions. While the origin of this sensitivity was never explained, the mobility is currently regarded as an artifact of an improper simulation setup. We explain the spread in observed mobilites by performing extensive molecular dynamics simulations using the GROMACS software package on a system consisting of a model hydrophobic object (Lennard-Jones particle) immersed in water both in the presence and absence of a static electric field. We retrieve a unidirectional field-induced mobility of the hydrophobic object when the forces are simply truncated. Careful analysis of the data shows that, only in the specific case of truncated forces, a non-zero van der Waals force acts, on average, on the Lennard-Jones particle. Using the Stokes law we demonstrate that this force yields quantitative agreement with the field-induced mobility found within this setup. In contrast, when the treatment of forces is continuous, no net force is observed. In this manner, we provide a simple explanation for the previously controversial reports.

A new time domain random walk method for solute transport in 1-D heterogeneous media

DOE Office of Scientific and Technical Information (OSTI.GOV)

Banton, O.; Delay, F.; Porel, G.

A new method to simulate solute transport in 1-D heterogeneous media is presented. This time domain random walk method (TDRW), similar in concept to the classical random walk method, calculates the arrival time of a particle cloud at a given location (directly providing the solute breakthrough curve). The main advantage of the method is that the restrictions on the space increments and the time steps which exist with the finite differences and random walk methods are avoided. In a homogeneous zone, the breakthrough curve (BTC) can be calculated directly at a given distance using a few hundred particles or directlymore » at the boundary of the zone. Comparisons with analytical solutions and with the classical random walk method show the reliability of this method. The velocity and dispersivity calculated from the simulated results agree within two percent with the values used as input in the model. For contrasted heterogeneous media, the random walk can generate high numerical dispersion, while the time domain approach does not.« less

Effective photon mass and exact translating quantum relativistic structures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Haas, Fernando, E-mail: fernando.haas@ufrgs.br; Manrique, Marcos Antonio Albarracin, E-mail: sagret10@hotmail.com

2016-04-15

Using a variation of the celebrated Volkov solution, the Klein-Gordon equation for a charged particle is reduced to a set of ordinary differential equations, exactly solvable in specific cases. The new quantum relativistic structures can reveal a localization in the radial direction perpendicular to the wave packet propagation, thanks to a non-vanishing scalar potential. The external electromagnetic field, the particle current density, and the charge density are determined. The stability analysis of the solutions is performed by means of numerical simulations. The results are useful for the description of a charged quantum test particle in the relativistic regime, provided spinmore » effects are not decisive.« less

Atmospheric-pressure electric discharge as an instrument of chemical activation of water solutions

NASA Astrophysics Data System (ADS)

Rybkin, V. V.; Shutov, D. A.

2017-11-01

Results of experimental studies and numerical simulations of physicochemical characteristics of plasmas generated in different types of atmospheric-pressure discharges (pulsed streamer corona, gliding electric arc, dielectric barrier discharge, glow-discharge electrolysis, diaphragmatic discharge, and dc glow discharge) used to initiate various chemical processes in water solutions are analyzed. Typical reactor designs are considered. Data on the power supply characteristics, plasma electron parameters, gas temperatures, and densities of active particles in different types of discharges excited in different gases and their dependences on the external parameters of discharges are presented. The chemical composition of active particles formed in water is described. Possible mechanisms of production and loss of plasma particles are discussed.

Particle tracking approach for transport in three-dimensional discrete fracture networks: Particle tracking in 3-D DFNs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Makedonska, Nataliia; Painter, Scott L.; Bui, Quan M.

The discrete fracture network (DFN) model is a method to mimic discrete pathways for fluid flow through a fractured low-permeable rock mass, and may be combined with particle tracking simulations to address solute transport. However, experience has shown that it is challenging to obtain accurate transport results in three-dimensional DFNs because of the high computational burden and difficulty in constructing a high-quality unstructured computational mesh on simulated fractures. We present a new particle tracking capability, which is adapted to control volume (Voronoi polygons) flow solutions on unstructured grids (Delaunay triangulations) on three-dimensional DFNs. The locally mass-conserving finite-volume approach eliminates massmore » balance-related problems during particle tracking. The scalar fluxes calculated for each control volume face by the flow solver are used to reconstruct a Darcy velocity at each control volume centroid. The groundwater velocities can then be continuously interpolated to any point in the domain of interest. The control volumes at fracture intersections are split into four pieces, and the velocity is reconstructed independently on each piece, which results in multiple groundwater velocities at the intersection, one for each fracture on each side of the intersection line. This technique enables detailed particle transport representation through a complex DFN structure. Verified for small DFNs, the new simulation capability enables numerical experiments on advective transport in large DFNs to be performed. As a result, we demonstrate this particle transport approach on a DFN model using parameters similar to those of crystalline rock at a proposed geologic repository for spent nuclear fuel in Forsmark, Sweden.« less

Particle tracking approach for transport in three-dimensional discrete fracture networks: Particle tracking in 3-D DFNs

DOE PAGES

Makedonska, Nataliia; Painter, Scott L.; Bui, Quan M.; ...

2015-09-16

The discrete fracture network (DFN) model is a method to mimic discrete pathways for fluid flow through a fractured low-permeable rock mass, and may be combined with particle tracking simulations to address solute transport. However, experience has shown that it is challenging to obtain accurate transport results in three-dimensional DFNs because of the high computational burden and difficulty in constructing a high-quality unstructured computational mesh on simulated fractures. We present a new particle tracking capability, which is adapted to control volume (Voronoi polygons) flow solutions on unstructured grids (Delaunay triangulations) on three-dimensional DFNs. The locally mass-conserving finite-volume approach eliminates massmore » balance-related problems during particle tracking. The scalar fluxes calculated for each control volume face by the flow solver are used to reconstruct a Darcy velocity at each control volume centroid. The groundwater velocities can then be continuously interpolated to any point in the domain of interest. The control volumes at fracture intersections are split into four pieces, and the velocity is reconstructed independently on each piece, which results in multiple groundwater velocities at the intersection, one for each fracture on each side of the intersection line. This technique enables detailed particle transport representation through a complex DFN structure. Verified for small DFNs, the new simulation capability enables numerical experiments on advective transport in large DFNs to be performed. As a result, we demonstrate this particle transport approach on a DFN model using parameters similar to those of crystalline rock at a proposed geologic repository for spent nuclear fuel in Forsmark, Sweden.« less

A Kernel-Free Particle-Finite Element Method for Hypervelocity Impact Simulation. Chapter 4

NASA Technical Reports Server (NTRS)

Park, Young-Keun; Fahrenthold, Eric P.

2004-01-01

An improved hybrid particle-finite element method has been developed for the simulation of hypervelocity impact problems. Unlike alternative methods, the revised formulation computes the density without reference to any kernel or interpolation functions, for either the density or the rate of dilatation. This simplifies the state space model and leads to a significant reduction in computational cost. The improved method introduces internal energy variables as generalized coordinates in a new formulation of the thermomechanical Lagrange equations. Example problems show good agreement with exact solutions in one dimension and good agreement with experimental data in a three dimensional simulation.

Dynamic load balance scheme for the DSMC algorithm

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Jin; Geng, Xiangren; Jiang, Dingwu

The direct simulation Monte Carlo (DSMC) algorithm, devised by Bird, has been used over a wide range of various rarified flow problems in the past 40 years. While the DSMC is suitable for the parallel implementation on powerful multi-processor architecture, it also introduces a large load imbalance across the processor array, even for small examples. The load imposed on a processor by a DSMC calculation is determined to a large extent by the total of simulator particles upon it. Since most flows are impulsively started with initial distribution of particles which is surely quite different from the steady state, themore » total of simulator particles will change dramatically. The load balance based upon an initial distribution of particles will break down as the steady state of flow is reached. The load imbalance and huge computational cost of DSMC has limited its application to rarefied or simple transitional flows. In this paper, by taking advantage of METIS, a software for partitioning unstructured graphs, and taking the total of simulator particles in each cell as a weight information, the repartitioning based upon the principle that each processor handles approximately the equal total of simulator particles has been achieved. The computation must pause several times to renew the total of simulator particles in each processor and repartition the whole domain again. Thus the load balance across the processors array holds in the duration of computation. The parallel efficiency can be improved effectively. The benchmark solution of a cylinder submerged in hypersonic flow has been simulated numerically. Besides, hypersonic flow past around a complex wing-body configuration has also been simulated. The results have displayed that, for both of cases, the computational time can be reduced by about 50%.« less

Diffusion of Small Solute Particles in Viscous Liquids: Cage Diffusion, a Result of Decoupling of Solute-Solvent Dynamics, Leads to Amplification of Solute Diffusion.

PubMed

Acharya, Sayantan; Nandi, Manoj K; Mandal, Arkajit; Sarkar, Sucharita; Bhattacharyya, Sarika Maitra

2015-08-27

We study the diffusion of small solute particles through solvent by keeping the solute-solvent interaction repulsive and varying the solvent properties. The study involves computer simulations, development of a new model to describe diffusion of small solutes in a solvent, and also mode coupling theory (MCT) calculations. In a viscous solvent, a small solute diffuses via coupling to the solvent hydrodynamic modes and also through the transient cages formed by the solvent. The model developed can estimate the independent contributions from these two different channels of diffusion. Although the solute diffusion in all the systems shows an amplification, the degree of it increases with solvent viscosity. The model correctly predicts that when the solvent viscosity is high, the solute primarily diffuses by exploiting the solvent cages. In such a scenario the MCT diffusion performed for a static solvent provides a correct estimation of the cage diffusion.

Modeling and simulation of dust behaviors behind a moving vehicle

NASA Astrophysics Data System (ADS)

Wang, Jingfang

Simulation of physically realistic complex dust behaviors is a difficult and attractive problem in computer graphics. A fast, interactive and visually convincing model of dust behaviors behind moving vehicles is very useful in computer simulation, training, education, art, advertising, and entertainment. In my dissertation, an experimental interactive system has been implemented for the simulation of dust behaviors behind moving vehicles. The system includes physically-based models, particle systems, rendering engines and graphical user interface (GUI). I have employed several vehicle models including tanks, cars, and jeeps to test and simulate in different scenarios and conditions. Calm weather, winding condition, vehicle turning left or right, and vehicle simulation controlled by users from the GUI are all included. I have also tested the factors which play against the physical behaviors and graphics appearances of the dust particles through GUI or off-line scripts. The simulations are done on a Silicon Graphics Octane station. The animation of dust behaviors is achieved by physically-based modeling and simulation. The flow around a moving vehicle is modeled using computational fluid dynamics (CFD) techniques. I implement a primitive variable and pressure-correction approach to solve the three dimensional incompressible Navier Stokes equations in a volume covering the moving vehicle. An alternating- direction implicit (ADI) method is used for the solution of the momentum equations, with a successive-over- relaxation (SOR) method for the solution of the Poisson pressure equation. Boundary conditions are defined and simplified according to their dynamic properties. The dust particle dynamics is modeled using particle systems, statistics, and procedure modeling techniques. Graphics and real-time simulation techniques, such as dynamics synchronization, motion blur, blending, and clipping have been employed in the rendering to achieve realistic appearing dust behaviors. In addition, I introduce a temporal smoothing technique to eliminate the jagged effect caused by large simulation time. Several algorithms are used to speed up the simulation. For example, pre-calculated tables and display lists are created to replace some of the most commonly used functions, scripts and processes. The performance study shows that both time and space costs of the algorithms are linear in the number of particles in the system. On a Silicon Graphics Octane, three vehicles with 20,000 particles run at 6-8 frames per second on average. This speed does not include the extra calculations of convergence of the numerical integration for fluid dynamics which usually takes about 4-5 minutes to achieve steady state.

Bulbous head formation in bidisperse shallow granular flows over inclined planes

NASA Astrophysics Data System (ADS)

Denissen, I.; Thornton, A.; Weinhart, T.; Luding, S.

2017-12-01

Predicting the behaviour of hazardous natural granular flows (e.g. debris-flows and pyroclastic flows) is vital for an accurate assessment of the risks posed by such events. In these situations, an inversely graded vertical particle-size distribution develops, with larger particles on top of smaller particles. As the surface velocity of such flows is larger than the mean velocity, the larger material is then transported to the flow front. This creates a downstream size-segregation structure, resulting in a flow front composed purely of large particles, that are generally more frictional in geophysical flows. Thus, this segregation process reduces the mobility of the flow front, resulting in the formation of, a so-called, bulbous head. One of the main challenges of simulating these hazardous natural granular flows is the enormous number of particles they contain, which makes discrete particle simulations too computationally expensive to be practically useful. Continuum methods are able to simulate the bulk flow- and segregation behaviour of such flows, but have to make averaging approximations that reduce the huge number of degrees of freedom to a few continuum fields. Small-scale periodic discrete particle simulations can be used to determine the material parameters needed for the continuum model. In this presentation, we use a depth-averaged model to predict the flow profile for particulate chute flows, based on flow height, depth-averaged velocity and particle-size distribution [1], and show that the bulbous head structure naturally emerges from this model. The long-time behaviour of this solution of the depth-averaged continuum model converges to a novel travelling wave solution [2]. Furthermore, we validate this framework against computationally expensive 3D particle simulations, where we see surprisingly good agreement between both approaches, considering the approximations made in the continuum model. We conclude by showing that the travelling distance and height of a bidisperse granular avalanche can be well predicted by our continuum model. REFERENCES [1] M. J. Woodhouse, A. R. Thornton, C. G. Johnson, B. P. Kokelaar, J. M. N. T. Gray, J. Fluid Mech., 709, 543-580 (2012) [2] I.F.C. Denissen, T. Weinhart, A. Te Voortwis, S. Luding, J. M. N. T. Gray, A. R. Thornton, under review with J. Fluid Mech. (2017)

Numerical Simulation of the Perrin-Like Experiments

ERIC Educational Resources Information Center

Mazur, Zygmunt; Grech, Dariusz

2008-01-01

A simple model of the random Brownian walk of a spherical mesoscopic particle in viscous liquids is proposed. The model can be solved analytically and simulated numerically. The analytic solution gives the known Einstein-Smoluchowski diffusion law r[superscript 2] = 2Dt, where the diffusion constant D is expressed by the mass and geometry of a…

Flow and particle deposition in the Turbuhaler: a CFD simulation.

PubMed

Milenkovic, J; Alexopoulos, A H; Kiparissides, C

2013-05-01

In this work the steady-state flow in a commercial dry powder inhaler device, DPI (i.e., Turbuhaler) is described using computational fluid dynamics. The Navier-Stokes equations are solved using commercial CFD software considering different flow models, i.e., laminar, k-ε, k-ε RNG, and k-ω SST as well as large Eddy simulation. Particle motion and deposition are described using a Eulerian-fluid/Lagrangian-particle approach. Particle collisions with the DPI walls are taken to result in deposition when the normal collision velocity is less than a critical capture velocity. Flow and particle deposition, for a range of mouthpiece pressure drops (i.e., 800-8800 Pa), as well as particle sizes corresponding to single particles and aggregates (i.e., 0.5-20 μm), are examined. The total volumetric outflow rate, the overall particle deposition as well as the spatial distribution of deposition sites in the DPI are determined. The transitional k-ω SST model for turbulent flow was found to produce results most similar to a reference solution obtained with LES, as well as experimental results for the pressure drop in the DPI. Overall, the simulation results are found to be in agreement with the available experimental data for local and total particle deposition. Copyright © 2013 Elsevier B.V. All rights reserved.

Discrete bivariate population balance modelling of heteroaggregation processes.

PubMed

Rollié, Sascha; Briesen, Heiko; Sundmacher, Kai

2009-08-15

Heteroaggregation in binary particle mixtures was simulated with a discrete population balance model in terms of two internal coordinates describing the particle properties. The considered particle species are of different size and zeta-potential. Property space is reduced with a semi-heuristic approach to enable an efficient solution. Aggregation rates are based on deterministic models for Brownian motion and stability, under consideration of DLVO interaction potentials. A charge-balance kernel is presented, relating the electrostatic surface potential to the property space by a simple charge balance. Parameter sensitivity with respect to the fractal dimension, aggregate size, hydrodynamic correction, ionic strength and absolute particle concentration was assessed. Results were compared to simulations with the literature kernel based on geometric coverage effects for clusters with heterogeneous surface properties. In both cases electrostatic phenomena, which dominate the aggregation process, show identical trends: impeded cluster-cluster aggregation at low particle mixing ratio (1:1), restabilisation at high mixing ratios (100:1) and formation of complex clusters for intermediate ratios (10:1). The particle mixing ratio controls the surface coverage extent of the larger particle species. Simulation results are compared to experimental flow cytometric data and show very satisfactory agreement.

Computational chemistry

NASA Technical Reports Server (NTRS)

Arnold, J. O.

1987-01-01

With the advent of supercomputers, modern computational chemistry algorithms and codes, a powerful tool was created to help fill NASA's continuing need for information on the properties of matter in hostile or unusual environments. Computational resources provided under the National Aerodynamics Simulator (NAS) program were a cornerstone for recent advancements in this field. Properties of gases, materials, and their interactions can be determined from solutions of the governing equations. In the case of gases, for example, radiative transition probabilites per particle, bond-dissociation energies, and rates of simple chemical reactions can be determined computationally as reliably as from experiment. The data are proving to be quite valuable in providing inputs to real-gas flow simulation codes used to compute aerothermodynamic loads on NASA's aeroassist orbital transfer vehicles and a host of problems related to the National Aerospace Plane Program. Although more approximate, similar solutions can be obtained for ensembles of atoms simulating small particles of materials with and without the presence of gases. Computational chemistry has application in studying catalysis, properties of polymers, all of interest to various NASA missions, including those previously mentioned. In addition to discussing these applications of computational chemistry within NASA, the governing equations and the need for supercomputers for their solution is outlined.

Monte Carlo shock-like solutions to the Boltzmann equation with collective scattering

NASA Technical Reports Server (NTRS)

Ellison, D. C.; Eichler, D.

1984-01-01

The results of Monte Carlo simulations of steady state shocks generated by a collision operator that isotropizes the particles by means of elastic scattering in some locally defined frame of reference are presented. The simulations include both the back reaction of accelerated particles on the inflowing plasma and the free escape of high-energy particles from finite shocks. Energetic particles are found to be naturally extracted out of the background plasma by the shock process with an efficiency in good quantitative agreement with an earlier analytic approximation (Eichler, 1983 and 1984) and observations (Gosling et al., 1981) of the entire particle spectrum at a quasi-parallel interplanetary shock. The analytic approximation, which allows a self-consistent determination of the effective adiabatic index of the shocked gas, is used to calculate the overall acceleration efficiency and particle spectrum for cases where ultrarelativistic energies are obtained. It is found that shocks of the strength necessary to produce galactic cosmic rays put approximately 15 percent of the shock energy into relativistic particles.

Speed-limited particle-in-cell (SLPIC) simulation

NASA Astrophysics Data System (ADS)

Werner, Gregory; Cary, John; Jenkins, Thomas

2016-10-01

Speed-limited particle-in-cell (SLPIC) simulation is a new method for particle-based plasma simulation that allows increased timesteps in cases where the timestep is determined (e.g., in standard PIC) not by the smallest timescale of interest, but rather by an even smaller physical timescale that affects numerical stability. For example, SLPIC need not resolve the plasma frequency if plasma oscillations do not play a significant role in the simulation; in contrast, standard PIC must usually resolve the plasma frequency to avoid instability. Unlike fluid approaches, SLPIC retains a fully-kinetic description of plasma particles and includes all the same physical phenomena as PIC; in fact, if SLPIC is run with a PIC-compatible timestep, it is identical to PIC. However, unlike PIC, SLPIC can run stably with larger timesteps. SLPIC has been shown to be effective for finding steady-state solutions for 1D collisionless sheath problems, greatly speeding up computation despite a large ion/electron mass ratio. SLPIC is a relatively small modification of standard PIC, with no complexities that might degrade parallel efficiency (compared to PIC), and is similarly compatible with PIC field solvers and boundary conditions.

Accelerating population balance-Monte Carlo simulation for coagulation dynamics from the Markov jump model, stochastic algorithm and GPU parallel computing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Zuwei; Zhao, Haibo, E-mail: klinsmannzhb@163.com; Zheng, Chuguang

2015-01-15

This paper proposes a comprehensive framework for accelerating population balance-Monte Carlo (PBMC) simulation of particle coagulation dynamics. By combining Markov jump model, weighted majorant kernel and GPU (graphics processing unit) parallel computing, a significant gain in computational efficiency is achieved. The Markov jump model constructs a coagulation-rule matrix of differentially-weighted simulation particles, so as to capture the time evolution of particle size distribution with low statistical noise over the full size range and as far as possible to reduce the number of time loopings. Here three coagulation rules are highlighted and it is found that constructing appropriate coagulation rule providesmore » a route to attain the compromise between accuracy and cost of PBMC methods. Further, in order to avoid double looping over all simulation particles when considering the two-particle events (typically, particle coagulation), the weighted majorant kernel is introduced to estimate the maximum coagulation rates being used for acceptance–rejection processes by single-looping over all particles, and meanwhile the mean time-step of coagulation event is estimated by summing the coagulation kernels of rejected and accepted particle pairs. The computational load of these fast differentially-weighted PBMC simulations (based on the Markov jump model) is reduced greatly to be proportional to the number of simulation particles in a zero-dimensional system (single cell). Finally, for a spatially inhomogeneous multi-dimensional (multi-cell) simulation, the proposed fast PBMC is performed in each cell, and multiple cells are parallel processed by multi-cores on a GPU that can implement the massively threaded data-parallel tasks to obtain remarkable speedup ratio (comparing with CPU computation, the speedup ratio of GPU parallel computing is as high as 200 in a case of 100 cells with 10 000 simulation particles per cell). These accelerating approaches of PBMC are demonstrated in a physically realistic Brownian coagulation case. The computational accuracy is validated with benchmark solution of discrete-sectional method. The simulation results show that the comprehensive approach can attain very favorable improvement in cost without sacrificing computational accuracy.« less

Cirrus Parcel Model Comparison Project. Phase 1: The Critical Components to Simulate Cirrus Initiation Explicitly.

NASA Astrophysics Data System (ADS)

Lin, Ruei-Fong; O'C. Starr, David; Demott, Paul J.; Cotton, Richard; Sassen, Kenneth; Jensen, Eric; Kärcher, Bernd; Liu, Xiaohong

2002-08-01

The Cirrus Parcel Model Comparison Project, a project of the GCSS [Global Energy and Water Cycle Experiment (GEWEX) Cloud System Studies] Working Group on Cirrus Cloud Systems, involves the systematic comparison of current models of ice crystal nucleation and growth for specified, typical, cirrus cloud environments. In Phase 1 of the project reported here, simulated cirrus cloud microphysical properties from seven models are compared for `warm' (40°C) and `cold' (60°C) cirrus, each subject to updrafts of 0.04, 0.2, and 1 m s1. The models employ explicit microphysical schemes wherein the size distribution of each class of particles (aerosols and ice crystals) is resolved into bins or the evolution of each individual particle is traced. Simulations are made including both homogeneous and heterogeneous ice nucleation mechanisms (all-mode simulations). A single initial aerosol population of sulfuric acid particles is prescribed for all simulations. Heterogeneous nucleation is disabled for a second parallel set of simulations in order to isolate the treatment of the homogeneous freezing (of haze droplets) nucleation process. Analysis of these latter simulations is the primary focus of this paper.Qualitative agreement is found for the homogeneous-nucleation-only simulations; for example, the number density of nucleated ice crystals increases with the strength of the prescribed updraft. However, significant quantitative differences are found. Detailed analysis reveals that the homogeneous nucleation rate, haze particle solution concentration, and water vapor uptake rate by ice crystal growth (particularly as controlled by the deposition coefficient) are critical components that lead to differences in the predicted microphysics.Systematic differences exist between results based on a modified classical theory approach and models using an effective freezing temperature approach to the treatment of nucleation. Each method is constrained by critical freezing data from laboratory studies, but each includes assumptions that can only be justified by further laboratory research. Consequently, it is not yet clear if the two approaches can be made consistent. Large haze particles may deviate considerably from equilibrium size in moderate to strong updrafts (0.2-1 m s1) at 60°C. The equilibrium assumption is commonly invoked in cirrus parcel models. The resulting difference in particle-size-dependent solution concentration of haze particles may significantly affect the ice particle formation rate during the initial nucleation interval. The uptake rate for water vapor excess by ice crystals is another key component regulating the total number of nucleated ice crystals. This rate, the product of particle number concentration and ice crystal diffusional growth rate, which is particularly sensitive to the deposition coefficient when ice particles are small, modulates the peak particle formation rate achieved in an air parcel and the duration of the active nucleation time period. The consequent differences in cloud microphysical properties, and thus cloud optical properties, between state-of-the-art models of ice crystal initiation are significant.Intermodel differences in the case of all-mode simulations are correspondingly greater than in the case of homogeneous nucleation acting alone. Definitive laboratory and atmospheric benchmark data are needed to improve the treatment of heterogeneous nucleation processes.

Stationary swarming motion of active Brownian particles in parabolic external potential

NASA Astrophysics Data System (ADS)

Zhu, Wei Qiu; Deng, Mao Lin

2005-08-01

We investigate the stationary swarming motion of active Brownian particles in parabolic external potential and coupled to its mass center. Using Monte Carlo simulation we first show that the mass center approaches to rest after a sufficient long period of time. Thus, all the particles of a swarm have identical stationary motion relative to the mass center. Then the stationary probability density obtained by using the stochastic averaging method for quasi integrable Hamiltonian systems in our previous paper for the motion in 4-dimensional phase space of single active Brownian particle with Rayleigh friction model in parabolic potential is used to describe the relative stationary motion of each particle of the swarm and to obtain more probability densities including that for the total energy of the swarm. The analytical results are confirmed by comparing with those from simulation and also shown to be consistent with the existing deterministic exact steady-state solution.

A point particle model of lightly bound skyrmions

NASA Astrophysics Data System (ADS)

Gillard, Mike; Harland, Derek; Kirk, Elliot; Maybee, Ben; Speight, Martin

2017-04-01

A simple model of the dynamics of lightly bound skyrmions is developed in which skyrmions are replaced by point particles, each carrying an internal orientation. The model accounts well for the static energy minimizers of baryon number 1 ≤ B ≤ 8 obtained by numerical simulation of the full field theory. For 9 ≤ B ≤ 23, a large number of static solutions of the point particle model are found, all closely resembling size B subsets of a face centred cubic lattice, with the particle orientations dictated by a simple colouring rule. Rigid body quantization of these solutions is performed, and the spin and isospin of the corresponding ground states extracted. As part of the quantization scheme, an algorithm to compute the symmetry group of an oriented point cloud, and to determine its corresponding Finkelstein-Rubinstein constraints, is devised.

Vectorization of a particle simulation method for hypersonic rarefied flow

NASA Technical Reports Server (NTRS)

Mcdonald, Jeffrey D.; Baganoff, Donald

1988-01-01

An efficient particle simulation technique for hypersonic rarefied flows is presented at an algorithmic and implementation level. The implementation is for a vector computer architecture, specifically the Cray-2. The method models an ideal diatomic Maxwell molecule with three translational and two rotational degrees of freedom. Algorithms are designed specifically for compatibility with fine grain parallelism by reducing the number of data dependencies in the computation. By insisting on this compatibility, the method is capable of performing simulation on a much larger scale than previously possible. A two-dimensional simulation of supersonic flow over a wedge is carried out for the near-continuum limit where the gas is in equilibrium and the ideal solution can be used as a check on the accuracy of the gas model employed in the method. Also, a three-dimensional, Mach 8, rarefied flow about a finite-span flat plate at a 45 degree angle of attack was simulated. It utilized over 10 to the 7th particles carried through 400 discrete time steps in less than one hour of Cray-2 CPU time. This problem was chosen to exhibit the capability of the method in handling a large number of particles and a true three-dimensional geometry.

CaloGAN: Simulating 3D high energy particle showers in multilayer electromagnetic calorimeters with generative adversarial networks

NASA Astrophysics Data System (ADS)

Paganini, Michela; de Oliveira, Luke; Nachman, Benjamin

2018-01-01

The precise modeling of subatomic particle interactions and propagation through matter is paramount for the advancement of nuclear and particle physics searches and precision measurements. The most computationally expensive step in the simulation pipeline of a typical experiment at the Large Hadron Collider (LHC) is the detailed modeling of the full complexity of physics processes that govern the motion and evolution of particle showers inside calorimeters. We introduce CaloGAN, a new fast simulation technique based on generative adversarial networks (GANs). We apply these neural networks to the modeling of electromagnetic showers in a longitudinally segmented calorimeter and achieve speedup factors comparable to or better than existing full simulation techniques on CPU (100 ×-1000 × ) and even faster on GPU (up to ˜105× ). There are still challenges for achieving precision across the entire phase space, but our solution can reproduce a variety of geometric shower shape properties of photons, positrons, and charged pions. This represents a significant stepping stone toward a full neural network-based detector simulation that could save significant computing time and enable many analyses now and in the future.

Mechanical and electrochemical response of a LiCoO 2 cathode using reconstructed microstructures

DOE PAGES

Mendoza, Hector; Roberts, Scott Alan; Brunini, Victor; ...

2016-01-01

As LiCoO 2 cathodes are charged, delithiation of the LiCoO 2 active material leads to an increase in the lattice spacing, causing swelling of the particles. When these particles are packed into a bicontinuous, percolated network, as is the case in a battery electrode, this swelling leads to the generation of significant mechanical stress. In this study we performed coupled electrochemical-mechanical simulations of the charging of a LiCoO 2 cathode in order to elucidate the mechanisms of stress generation and the effect of charge rate and microstructure on these stresses. Energy dispersive spectroscopy combined with scanning electron microscopy imaging wasmore » used to create 3D reconstructions of a LiCoO 2 cathode, and the Conformal Decomposition Finite Element Method is used to automatically generate computational meshes on this reconstructed microstructure. Replacement of the ideal solution Fickian diffusion model, typically used in battery simulations, with a more general non-ideal solution model shows substantially smaller gradients of lithium within particles than is typically observed in the literature. Using this more general model, lithium gradients only appear at states of charge where the open-circuit voltage is relatively constant. While lithium gradients do affect the mechanical stress state in the particles, the maximum stresses are always found in the fully-charged state and are strongly affected by the local details of the microstructure and particle-to-particle contacts. These coupled electrochemical-mechanical simulations begin to yield insight into the partitioning of volume change between reducing pore space and macroscopically swelling the electrode. Lastly, preliminary studies that include the presence of the polymeric binder suggest that it can greatly impact stress generation and that it is an important area for future research.« less

Coarse-grained computation for particle coagulation and sintering processes by linking Quadrature Method of Moments with Monte-Carlo

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zou Yu, E-mail: yzou@Princeton.ED; Kavousanakis, Michail E., E-mail: mkavousa@Princeton.ED; Kevrekidis, Ioannis G., E-mail: yannis@Princeton.ED

2010-07-20

The study of particle coagulation and sintering processes is important in a variety of research studies ranging from cell fusion and dust motion to aerosol formation applications. These processes are traditionally simulated using either Monte-Carlo methods or integro-differential equations for particle number density functions. In this paper, we present a computational technique for cases where we believe that accurate closed evolution equations for a finite number of moments of the density function exist in principle, but are not explicitly available. The so-called equation-free computational framework is then employed to numerically obtain the solution of these unavailable closed moment equations bymore » exploiting (through intelligent design of computational experiments) the corresponding fine-scale (here, Monte-Carlo) simulation. We illustrate the use of this method by accelerating the computation of evolving moments of uni- and bivariate particle coagulation and sintering through short simulation bursts of a constant-number Monte-Carlo scheme.« less

Study on effective thermal conductivity of silicone/phosphor composite and its size effect by Lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Li, Lan; Zheng, Huai; Yuan, Chao; Hu, Run; Luo, Xiaobing

2016-12-01

The silicone/phosphor composite is widely used in light emitting diode (LED) packaging. The composite thermal properties, especially the effective thermal conductivity, strongly influence the LED performance. In this paper, a lattice Boltzmann model was presented to predict the silicone/phosphor composite effective thermal conductivity. Based on the present lattice Boltzmann model, a random generation method was established to describe the phosphor particle distribution in composite. Benchmarks were conducted by comparing the simulation results with theoretical solutions for simple cases. Then the model was applied to analyze the effective thermal conductivity of the silicone/phosphor composite and its size effect. The deviations between simulation and experimental results are <7 %, when the phosphor volume fraction varies from 0.038 to 0.45. The simulation results also indicate that effective thermal conductivity of the composite with larger particles is higher than that with small particles at the same volume fraction. While mixing these two sizes of phosphor particles provides an extra enhancement for the effective thermal conductivity.

DEM GPU studies of industrial scale particle simulations for granular flow civil engineering applications

NASA Astrophysics Data System (ADS)

Pizette, Patrick; Govender, Nicolin; Wilke, Daniel N.; Abriak, Nor-Edine

2017-06-01

The use of the Discrete Element Method (DEM) for industrial civil engineering industrial applications is currently limited due to the computational demands when large numbers of particles are considered. The graphics processing unit (GPU) with its highly parallelized hardware architecture shows potential to enable solution of civil engineering problems using discrete granular approaches. We demonstrate in this study the pratical utility of a validated GPU-enabled DEM modeling environment to simulate industrial scale granular problems. As illustration, the flow discharge of storage silos using 8 and 17 million particles is considered. DEM simulations have been performed to investigate the influence of particle size (equivalent size for the 20/40-mesh gravel) and induced shear stress for two hopper shapes. The preliminary results indicate that the shape of the hopper significantly influences the discharge rates for the same material. Specifically, this work shows that GPU-enabled DEM modeling environments can model industrial scale problems on a single portable computer within a day for 30 seconds of process time.

Numerical simulation of the hydrodynamic instabilities of Richtmyer-Meshkov and Rayleigh-Taylor

NASA Astrophysics Data System (ADS)

Fortova, S. V.; Shepelev, V. V.; Troshkin, O. V.; Kozlov, S. A.

2017-09-01

The paper presents the results of numerical simulation of the development of hydrodynamic instabilities of Richtmyer-Meshkov and Rayleigh-Taylor encountered in experiments [1-3]. For the numerical solution used the TPS software package (Turbulence Problem Solver) that implements a generalized approach to constructing computer programs for a wide range of problems of hydrodynamics, described by the system of equations of hyperbolic type. As numerical methods are used the method of large particles and ENO-scheme of the second order with Roe solver for the approximate solution of the Riemann problem.

SINERGIA laparoscopic virtual reality simulator: didactic design and technical development.

PubMed

Lamata, Pablo; Gómez, Enrique J; Sánchez-Margallo, Francisco M; López, Oscar; Monserrat, Carlos; García, Verónica; Alberola, Carlos; Florido, Miguel Angel Rodríguez; Ruiz, Juan; Usón, Jesús

2007-03-01

VR laparoscopic simulators have demonstrated its validity in recent studies, and research should be directed towards a high training effectiveness and efficacy. In this direction, an insight into simulators' didactic design and technical development is provided, by describing the methodology followed in the building of the SINERGIA simulator. It departs from a clear analysis of training needs driven by a surgical training curriculum. Existing solutions and validation studies are an important reference for the definition of specifications, which are described with a suitable use of simulation technologies. Five new didactic exercises are proposed to train some of the basic laparoscopic skills. Simulator construction has required existing algorithms and the development of a particle-based biomechanical model, called PARSYS, and a collision handling solution based in a multi-point strategy. The resulting VR laparoscopic simulator includes new exercises and enhanced simulation technologies, and is finding a very good acceptance among surgeons.

Electron–Positron Pair Flow and Current Composition in the Pulsar Magnetosphere

NASA Astrophysics Data System (ADS)

Brambilla, Gabriele; Kalapotharakos, Constantinos; Timokhin, Andrey N.; Harding, Alice K.; Kazanas, Demosthenes

2018-05-01

We perform ab initio particle-in-cell (PIC) simulations of a pulsar magnetosphere with electron–positron plasma produced only in the regions close to the neutron star surface. We study how the magnetosphere transitions from the vacuum to a nearly force-free configuration. We compare the resulting force-free-like configuration with those obtained in a PIC simulation where particles are injected everywhere as well as with macroscopic force-free simulations. We find that, although both PIC solutions have similar structure of electromagnetic fields and current density distributions, they have different particle density distributions. In fact, in the injection from the surface solution, electrons and positrons counterstream only along parts of the return current regions and most of the particles leave the magnetosphere without returning to the star. We also find that pair production in the outer magnetosphere is not critical for filling the whole magnetosphere with plasma. We study how the current density distribution supporting the global electromagnetic configuration is formed by analyzing particle trajectories. We find that electrons precipitate to the return current layer inside the light cylinder and positrons precipitate to the current sheet outside the light cylinder by crossing magnetic field lines, contributing to the charge density distribution required by the global electrodynamics. Moreover, there is a population of electrons trapped in the region close to the Y-point. On the other hand, the most energetic positrons are accelerated close to the Y-point. These processes can have observational signatures that, with further modeling effort, would help to distinguish this particular magnetosphere configuration from others.

A smoothed particle hydrodynamics model for electrostatic transport of charged lunar dust on the moon surface

NASA Astrophysics Data System (ADS)

Mao, Zirui; Liu, G. R.

2018-02-01

The behavior of lunar dust on the Moon surface is quite complicated compared to that on the Earth surface due to the small lunar gravity and the significant influence of the complicated electrostatic filed in the Universe. Understanding such behavior is critical for the exploration of the Moon. This work develops a smoothed particle hydrodynamics (SPH) model with the elastic-perfectly plastic constitutive equation and Drucker-Prager yield criterion to simulate the electrostatic transporting of multiple charged lunar dust particles. The initial electric field is generated based on the particle-in-cell method and then is superposed with the additional electric field from the charged dust particles to obtain the resultant electric field in the following process. Simulations of cohesive soil's natural failure and electrostatic transport of charged soil under the given electric force and gravity were carried out using the SPH model. Results obtained in this paper show that the negatively charged dust particles levitate and transport to the shadow area with a higher potential from the light area with a lower potential. The motion of soil particles finally comes to a stable state. The numerical result for final distribution of soil particles and potential profile above planar surface by the SPH method matches well with the experimental result, and the SPH solution looks sound in the maximum levitation height prediction of lunar dust under an uniform electric field compared to theoretical solution, which prove that SPH is a reliable method in describing the behavior of soil particles under a complicated electric field and small gravity field with the consideration of interactions among soil particles.

Dynamical stability of slip-stacking particles

DOE Office of Scientific and Technical Information (OSTI.GOV)

Eldred, Jeffrey; Zwaska, Robert

2014-09-01

We study the stability of particles in slip-stacking configuration, used to nearly double proton beam intensity at Fermilab. We introduce universal area factors to calculate the available phase space area for any set of beam parameters without individual simulation. We find perturbative solutions for stable particle trajectories. We establish Booster beam quality requirements to achieve 97% slip-stacking efficiency. We show that slip-stacking dynamics directly correspond to the driven pendulum and to the system of two standing-wave traps moving with respect to each other.

A numerical method for shock driven multiphase flow with evaporating particles

NASA Astrophysics Data System (ADS)

Dahal, Jeevan; McFarland, Jacob A.

2017-09-01

A numerical method for predicting the interaction of active, phase changing particles in a shock driven flow is presented in this paper. The Particle-in-Cell (PIC) technique was used to couple particles in a Lagrangian coordinate system with a fluid in an Eulerian coordinate system. The Piecewise Parabolic Method (PPM) hydrodynamics solver was used for solving the conservation equations and was modified with mass, momentum, and energy source terms from the particle phase. The method was implemented in the open source hydrodynamics software FLASH, developed at the University of Chicago. A simple validation of the methods is accomplished by comparing velocity and temperature histories from a single particle simulation with the analytical solution. Furthermore, simple single particle parcel simulations were run at two different sizes to study the effect of particle size on vorticity deposition in a shock-driven multiphase instability. Large particles were found to have lower enstrophy production at early times and higher enstrophy dissipation at late times due to the advection of the particle vorticity source term through the carrier gas. A 2D shock-driven instability of a circular perturbation is studied in simulations and compared to previous experimental data as further validation of the numerical methods. The effect of the particle size distribution and particle evaporation is examined further for this case. The results show that larger particles reduce the vorticity deposition, while particle evaporation increases it. It is also shown that for a distribution of particles sizes the vorticity deposition is decreased compared to single particle size case at the mean diameter.

Cluster growth mechanisms in Lennard-Jones fluids: A comparison between molecular dynamics and Brownian dynamics simulations

NASA Astrophysics Data System (ADS)

Jung, Jiyun; Lee, Jumin; Kim, Jun Soo

2015-03-01

We present a simulation study on the mechanisms of a phase separation in dilute fluids of Lennard-Jones (LJ) particles as a model of self-interacting molecules. Molecular dynamics (MD) and Brownian dynamics (BD) simulations of the LJ fluids are employed to model the condensation of a liquid droplet in the vapor phase and the mesoscopic aggregation in the solution phase, respectively. With emphasis on the cluster growth at late times well beyond the nucleation stage, we find that the growth mechanisms can be qualitatively different: cluster diffusion and coalescence in the MD simulations and Ostwald ripening in the BD simulations. We also show that the rates of the cluster growth have distinct scaling behaviors during cluster growth. This work suggests that in the solution phase the random Brownian nature of the solute dynamics may lead to the Ostwald ripening that is qualitatively different from the cluster coalescence in the vapor phase.

Seakeeping with the semi-Lagrangian particle finite element method

NASA Astrophysics Data System (ADS)

Nadukandi, Prashanth; Servan-Camas, Borja; Becker, Pablo Agustín; Garcia-Espinosa, Julio

2017-07-01

The application of the semi-Lagrangian particle finite element method (SL-PFEM) for the seakeeping simulation of the wave adaptive modular vehicle under spray generating conditions is presented. The time integration of the Lagrangian advection is done using the explicit integration of the velocity and acceleration along the streamlines (X-IVAS). Despite the suitability of the SL-PFEM for the considered seakeeping application, small time steps were needed in the X-IVAS scheme to control the solution accuracy. A preliminary proposal to overcome this limitation of the X-IVAS scheme for seakeeping simulations is presented.

Monte-Carlo Simulations of Drug Delivery on Biofilms

NASA Astrophysics Data System (ADS)

Buldum, Alper; Simpson, Andrew

2013-03-01

The focus of this work is on biofilms that grow in the lungs of cystic fibrosis (CF) patients. A discrete model which describes the nutrient and biomass as discrete particles is created. Diffusion of the nutrient, consumption of the nutrient by microbial particles, and growth and decay of microbial particles are simulated using stochastic processes. Our model extends the complexity of the biofilm system by including the conversion and reversion of living bacteria into a hibernated state, known as persister bacteria. Another new contribution is the inclusion of antimicrobial in two forms: an aqueous solution and encapsulated in biodegradable nanoparticles. The bacteria population growth and spatial variation of drugs and their effectiveness are investigated in this work. Supported by NIH

An efficient quasi-3D particle tracking-based approach for transport through fractures with application to dynamic dispersion calculation.

PubMed

Wang, Lichun; Cardenas, M Bayani

2015-08-01

The quantitative study of transport through fractured media has continued for many decades, but has often been constrained by observational and computational challenges. Here, we developed an efficient quasi-3D random walk particle tracking (RWPT) algorithm to simulate solute transport through natural fractures based on a 2D flow field generated from the modified local cubic law (MLCL). As a reference, we also modeled the actual breakthrough curves (BTCs) through direct simulations with the 3D advection-diffusion equation (ADE) and Navier-Stokes equations. The RWPT algorithm along with the MLCL accurately reproduced the actual BTCs calculated with the 3D ADE. The BTCs exhibited non-Fickian behavior, including early arrival and long tails. Using the spatial information of particle trajectories, we further analyzed the dynamic dispersion process through moment analysis. From this, asymptotic time scales were determined for solute dispersion to distinguish non-Fickian from Fickian regimes. This analysis illustrates the advantage and benefit of using an efficient combination of flow modeling and RWPT. Copyright © 2015 Elsevier B.V. All rights reserved.

GPU accelerated simulations of 3D deterministic particle transport using discrete ordinates method

NASA Astrophysics Data System (ADS)

Gong, Chunye; Liu, Jie; Chi, Lihua; Huang, Haowei; Fang, Jingyue; Gong, Zhenghu

2011-07-01

Graphics Processing Unit (GPU), originally developed for real-time, high-definition 3D graphics in computer games, now provides great faculty in solving scientific applications. The basis of particle transport simulation is the time-dependent, multi-group, inhomogeneous Boltzmann transport equation. The numerical solution to the Boltzmann equation involves the discrete ordinates ( Sn) method and the procedure of source iteration. In this paper, we present a GPU accelerated simulation of one energy group time-independent deterministic discrete ordinates particle transport in 3D Cartesian geometry (Sweep3D). The performance of the GPU simulations are reported with the simulations of vacuum boundary condition. The discussion of the relative advantages and disadvantages of the GPU implementation, the simulation on multi GPUs, the programming effort and code portability are also reported. The results show that the overall performance speedup of one NVIDIA Tesla M2050 GPU ranges from 2.56 compared with one Intel Xeon X5670 chip to 8.14 compared with one Intel Core Q6600 chip for no flux fixup. The simulation with flux fixup on one M2050 is 1.23 times faster than on one X5670.

An efficient approach for treating composition-dependent diffusion within organic particles

DOE PAGES

O'Meara, Simon; Topping, David O.; Zaveri, Rahul A.; ...

2017-09-07

Mounting evidence demonstrates that under certain conditions the rate of component partitioning between the gas and particle phase in atmospheric organic aerosol is limited by particle-phase diffusion. To date, however, particle-phase diffusion has not been incorporated into regional atmospheric models. An analytical rather than numerical solution to diffusion through organic particulate matter is desirable because of its comparatively small computational expense in regional models. Current analytical models assume diffusion to be independent of composition and therefore use a constant diffusion coefficient. To realistically model diffusion, however, it should be composition-dependent (e.g. due to the partitioning of components that plasticise, vitrifymore » or solidify). This study assesses the modelling capability of an analytical solution to diffusion corrected to account for composition dependence against a numerical solution. Results show reasonable agreement when the gas-phase saturation ratio of a partitioning component is constant and particle-phase diffusion limits partitioning rate (<10% discrepancy in estimated radius change). However, when the saturation ratio of the partitioning component varies, a generally applicable correction cannot be found, indicating that existing methodologies are incapable of deriving a general solution. Until such time as a general solution is found, caution should be given to sensitivity studies that assume constant diffusivity. Furthermore, the correction was implemented in the polydisperse, multi-process Model for Simulating Aerosol Interactions and Chemistry (MOSAIC) and is used to illustrate how the evolution of number size distribution may be accelerated by condensation of a plasticising component onto viscous organic particles.« less

An efficient approach for treating composition-dependent diffusion within organic particles

DOE Office of Scientific and Technical Information (OSTI.GOV)

O'Meara, Simon; Topping, David O.; Zaveri, Rahul A.

Mounting evidence demonstrates that under certain conditions the rate of component partitioning between the gas and particle phase in atmospheric organic aerosol is limited by particle-phase diffusion. To date, however, particle-phase diffusion has not been incorporated into regional atmospheric models. An analytical rather than numerical solution to diffusion through organic particulate matter is desirable because of its comparatively small computational expense in regional models. Current analytical models assume diffusion to be independent of composition and therefore use a constant diffusion coefficient. To realistically model diffusion, however, it should be composition-dependent (e.g. due to the partitioning of components that plasticise, vitrifymore » or solidify). This study assesses the modelling capability of an analytical solution to diffusion corrected to account for composition dependence against a numerical solution. Results show reasonable agreement when the gas-phase saturation ratio of a partitioning component is constant and particle-phase diffusion limits partitioning rate (<10% discrepancy in estimated radius change). However, when the saturation ratio of the partitioning component varies, a generally applicable correction cannot be found, indicating that existing methodologies are incapable of deriving a general solution. Until such time as a general solution is found, caution should be given to sensitivity studies that assume constant diffusivity. Furthermore, the correction was implemented in the polydisperse, multi-process Model for Simulating Aerosol Interactions and Chemistry (MOSAIC) and is used to illustrate how the evolution of number size distribution may be accelerated by condensation of a plasticising component onto viscous organic particles.« less

Simulation and scaling analysis of a spherical particle-laden blast wave

NASA Astrophysics Data System (ADS)

Ling, Y.; Balachandar, S.

2018-02-01

A spherical particle-laden blast wave, generated by a sudden release of a sphere of compressed gas-particle mixture, is investigated by numerical simulation. The present problem is a multiphase extension of the classic finite-source spherical blast-wave problem. The gas-particle flow can be fully determined by the initial radius of the spherical mixture and the properties of gas and particles. In many applications, the key dimensionless parameters, such as the initial pressure and density ratios between the compressed gas and the ambient air, can vary over a wide range. Parametric studies are thus performed to investigate the effects of these parameters on the characteristic time and spatial scales of the particle-laden blast wave, such as the maximum radius the contact discontinuity can reach and the time when the particle front crosses the contact discontinuity. A scaling analysis is conducted to establish a scaling relation between the characteristic scales and the controlling parameters. A length scale that incorporates the initial pressure ratio is proposed, which is able to approximately collapse the simulation results for the gas flow for a wide range of initial pressure ratios. This indicates that an approximate similarity solution for a spherical blast wave exists, which is independent of the initial pressure ratio. The approximate scaling is also valid for the particle front if the particles are small and closely follow the surrounding gas.

Simulation and scaling analysis of a spherical particle-laden blast wave

NASA Astrophysics Data System (ADS)

Ling, Y.; Balachandar, S.

2018-05-01

A spherical particle-laden blast wave, generated by a sudden release of a sphere of compressed gas-particle mixture, is investigated by numerical simulation. The present problem is a multiphase extension of the classic finite-source spherical blast-wave problem. The gas-particle flow can be fully determined by the initial radius of the spherical mixture and the properties of gas and particles. In many applications, the key dimensionless parameters, such as the initial pressure and density ratios between the compressed gas and the ambient air, can vary over a wide range. Parametric studies are thus performed to investigate the effects of these parameters on the characteristic time and spatial scales of the particle-laden blast wave, such as the maximum radius the contact discontinuity can reach and the time when the particle front crosses the contact discontinuity. A scaling analysis is conducted to establish a scaling relation between the characteristic scales and the controlling parameters. A length scale that incorporates the initial pressure ratio is proposed, which is able to approximately collapse the simulation results for the gas flow for a wide range of initial pressure ratios. This indicates that an approximate similarity solution for a spherical blast wave exists, which is independent of the initial pressure ratio. The approximate scaling is also valid for the particle front if the particles are small and closely follow the surrounding gas.

Optical properties of non-spherical desert dust particles in the terrestrial infrared - An asymptotic approximation approach

NASA Astrophysics Data System (ADS)

Klüser, Lars; Di Biagio, Claudia; Kleiber, Paul D.; Formenti, Paola; Grassian, Vicki H.

2016-07-01

Optical properties (extinction efficiency, single scattering albedo, asymmetry parameter and scattering phase function) of five different desert dust minerals have been calculated with an asymptotic approximation approach (AAA) for non-spherical particles. The AAA method combines Rayleigh-limit approximations with an asymptotic geometric optics solution in a simple and straightforward formulation. The simulated extinction spectra have been compared with classical Lorenz-Mie calculations as well as with laboratory measurements of dust extinction. This comparison has been done for single minerals and with bulk dust samples collected from desert environments. It is shown that the non-spherical asymptotic approximation improves the spectral extinction pattern, including position of the extinction peaks, compared to the Lorenz-Mie calculations for spherical particles. Squared correlation coefficients from the asymptotic approach range from 0.84 to 0.96 for the mineral components whereas the corresponding numbers for Lorenz-Mie simulations range from 0.54 to 0.85. Moreover the blue shift typically found in Lorenz-Mie results is not present in the AAA simulations. The comparison of spectra simulated with the AAA for different shape assumptions suggests that the differences mainly stem from the assumption of the particle shape and not from the formulation of the method itself. It has been shown that the choice of particle shape strongly impacts the quality of the simulations. Additionally, the comparison of simulated extinction spectra with bulk dust measurements indicates that within airborne dust the composition may be inhomogeneous over the range of dust particle sizes, making the calculation of reliable radiative properties of desert dust even more complex.

Numerical simulation of fire vortex

NASA Astrophysics Data System (ADS)

Barannikova, D. D.; Borzykh, V. E.; Obukhov, A. G.

2018-05-01

The article considers the numerical simulation of the swirling flow of air around the smoothly heated vertical cylindrical domain in the conditions of gravity and Coriolis forces action. The solutions of the complete system of Navie-Stocks equations are numerically solved at constant viscosity and heat conductivity factors. Along with the proposed initial and boundary conditions, these solutions describe the complex non-stationary 3D flows of viscous compressible heat conducting gas. For various instants of time of the initial flow formation stage using the explicit finite-difference scheme the calculations of all gas dynamics parameters, that is density, temperature, pressure and three velocity components of gas particles, have been run. The current instant lines corresponding to the trajectories of the particles movement in the emerging flow have been constructed. A negative direction of the air flow swirling occurred in the vertical cylindrical domain heating has been defined.

Ice crystallization in ultrafine water-salt aerosols: nucleation, ice-solution equilibrium, and internal structure.

PubMed

Hudait, Arpa; Molinero, Valeria

2014-06-04

Atmospheric aerosols have a strong influence on Earth's climate. Elucidating the physical state and internal structure of atmospheric aqueous aerosols is essential to predict their gas and water uptake, and the locus and rate of atmospherically important heterogeneous reactions. Ultrafine aerosols with sizes between 3 and 15 nm have been detected in large numbers in the troposphere and tropopause. Nanoscopic aerosols arising from bubble bursting of natural and artificial seawater have been identified in laboratory and field experiments. The internal structure and phase state of these aerosols, however, cannot yet be determined in experiments. Here we use molecular simulations to investigate the phase behavior and internal structure of liquid, vitrified, and crystallized water-salt ultrafine aerosols with radii from 2.5 to 9.5 nm and with up to 10% moles of ions. We find that both ice crystallization and vitrification of the nanodroplets lead to demixing of pure water from the solutions. Vitrification of aqueous nanodroplets yields nanodomains of pure low-density amorphous ice in coexistence with vitrified solute rich aqueous glass. The melting temperature of ice in the aerosols decreases monotonically with an increase of solute fraction and decrease of radius. The simulations reveal that nucleation of ice occurs homogeneously at the subsurface of the water-salt nanoparticles. Subsequent ice growth yields phase-segregated, internally mixed, aerosols with two phases in equilibrium: a concentrated water-salt amorphous mixture and a spherical cap-like ice nanophase. The surface of the crystallized aerosols is heterogeneous, with ice and solution exposed to the vapor. Free energy calculations indicate that as the concentration of salt in the particles, the advance of the crystallization, or the size of the particles increase, the stability of the spherical cap structure increases with respect to the alternative structure in which a core of ice is fully surrounded by solution. We predict that micrometer-sized particles and nanoparticles have the same equilibrium internal structure. The variation of liquid-vapor surface tension with solute concentration is a key factor in determining whether a solution-embedded ice core or vapor-exposed ice cap is the equilibrium structure of the aerosols. In agreement with experiments, we predict that the structure of mixed-phase HNO3-water particles, representative of polar stratospheric clouds, consists of an ice core surrounded by freeze-concentrated solution. The results of this work are important to determine the phase state and internal structure of sea spray ultrafine aerosols and other mixed-phase particles under atmospherically relevant conditions.

Geological and technological evaluation of gold-bearing mineral material after photo-electrochemical activation leaching

NASA Astrophysics Data System (ADS)

Manzyrev, DV

2017-02-01

The paper reports the lab test results on simulation of heap leaching of unoxidized rebellious ore extracted from deep levels of Pogromnoe open pit mine, with different flowsheets and photo-electrochemically activated solutions. It has been found that pre-treatment of rebellious ore particles -10 mm in size by photo-electrochemically activated solutions at the stage preceding agglomeration with the use of rich cyanide solutions enhances gold recovery by 6%.

Particle Simulations in Magnetospheric Plasmas

DTIC Science & Technology

1989-12-18

Foreshock As an application of the simulation method used in the proposed research (Broadband electrostatic noise), the beam instability in the... foreshock has been investigated. Electrons backstreaming into the Earth’s foreshock generate waves near the plasma frequency by the beam instability. Two...results and numerical solutions of the dispersion equation indicate that the center frequency of the intense narrowband waves near the foreshock boundary

Coarse-graining to the meso and continuum scales with molecular-dynamics-like models

NASA Astrophysics Data System (ADS)

Plimpton, Steve

Many engineering-scale problems that industry or the national labs try to address with particle-based simulations occur at length and time scales well beyond the most optimistic hopes of traditional coarse-graining methods for molecular dynamics (MD), which typically start at the atomic scale and build upward. However classical MD can be viewed as an engine for simulating particles at literally any length or time scale, depending on the models used for individual particles and their interactions. To illustrate I'll highlight several coarse-grained (CG) materials models, some of which are likely familiar to molecular-scale modelers, but others probably not. These include models for water droplet freezing on surfaces, dissipative particle dynamics (DPD) models of explosives where particles have internal state, CG models of nano or colloidal particles in solution, models for aspherical particles, Peridynamics models for fracture, and models of granular materials at the scale of industrial processing. All of these can be implemented as MD-style models for either soft or hard materials; in fact they are all part of our LAMMPS MD package, added either by our group or contributed by collaborators. Unlike most all-atom MD simulations, CG simulations at these scales often involve highly non-uniform particle densities. So I'll also discuss a load-balancing method we've implemented for these kinds of models, which can improve parallel efficiencies. From the physics point-of-view, these models may be viewed as non-traditional or ad hoc. But because they are MD-style simulations, there's an opportunity for physicists to add statistical mechanics rigor to individual models. Or, in keeping with a theme of this session, to devise methods that more accurately bridge models from one scale to the next.

Erosion in radial inflow turbines. Volume 1: Erosive particle trajectory similarity

NASA Technical Reports Server (NTRS)

Clevenger, W. B., Jr.; Tabakoff, W.

1974-01-01

Similarity parameters from the equations of motion of particles immersed in a gas flow are derived. These parameters relate the particles which follow a certain trajectory in an equivalent cold gas turbine to particles that will follow the same trajectory in a real hot gas turbine. Numerical solutions of the trajectories that particles follow in the vortex and rotor regions of a radial inflow turbine are used to verify the range of Reynolds numbers in which the derived similarity parameters are applicable. In addition, an example is presented of typical particle sizes that can be observed in high speed photographic data collection and at the same time simulate the trajectories of particles in a real hot gas turbine.

Many-body matter-wave dark soliton.

PubMed

Delande, Dominique; Sacha, Krzysztof

2014-01-31

The Gross-Pitaevskii equation--which describes interacting bosons in the mean-field approximation--possesses solitonic solutions in dimension one. For repulsively interacting particles, the stationary soliton is dark, i.e., is represented by a local density minimum. Many-body effects may lead to filling of the dark soliton. Using quasiexact many-body simulations, we show that, in single realizations, the soliton appears totally dark although the single particle density tends to be uniform.

Particle transport through hydrogels is charge asymmetric.

PubMed

Zhang, Xiaolu; Hansing, Johann; Netz, Roland R; DeRouchey, Jason E

2015-02-03

Transport processes within biological polymer networks, including mucus and the extracellular matrix, play an important role in the human body, where they serve as a filter for the exchange of molecules and nanoparticles. Such polymer networks are complex and heterogeneous hydrogel environments that regulate diffusive processes through finely tuned particle-network interactions. In this work, we present experimental and theoretical studies to examine the role of electrostatics on the basic mechanisms governing the diffusion of charged probe molecules inside model polymer networks. Translational diffusion coefficients are determined by fluorescence correlation spectroscopy measurements for probe molecules in uncharged as well as cationic and anionic polymer solutions. We show that particle transport in the charged hydrogels is highly asymmetric, with diffusion slowed down much more by electrostatic attraction than by repulsion, and that the filtering capability of the gel is sensitive to the solution ionic strength. Brownian dynamics simulations of a simple model are used to examine key parameters, including interaction strength and interaction range within the model networks. Simulations, which are in quantitative agreement with our experiments, reveal the charge asymmetry to be due to the sticking of particles at the vertices of the oppositely charged polymer networks. Copyright © 2015 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Effects of Hot Streak and Phantom Cooling on Heat Transfer in a Cooled Turbine Stage Including Particulate Deposition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bons, Jeffrey; Ameri, Ali

2016-01-08

The objective of this research effort was to develop a validated computational modeling capability for the characterization of the effects of hot streaks and particulate deposition on the heat load of modern gas turbines. This was accomplished with a multi-faceted approach including analytical, experimental, and computational components. A 1-year no cost extension request was approved for this effort, so the total duration was 4 years. The research effort succeeded in its ultimate objective by leveraging extensive experimental deposition studies complemented by computational modeling. Experiments were conducted with hot streaks, vane cooling, and combinations of hot streaks with vane cooling. Thesemore » studies contributed to a significant body of corporate knowledge of deposition, in combination with particle rebound and deposition studies funded by other agencies, to provide suitable conditions for the development of a new model. The model includes the following physical phenomena: elastic deformation, plastic deformation, adhesion, and shear removal. It also incorporates material property sensitivity to temperature and tangential-normal velocity rebound cross-dependencies observed in experiments. The model is well-suited for incorporation in CFD simulations of complex gas turbine flows due to its algebraic (explicit) formulation. This report contains model predictions compared to coefficient of restitution data available in the open literature as well as deposition results from two different high temperature turbine deposition facilities. While the model comparisons with experiments are in many cases promising, several key aspects of particle deposition remain elusive. The simple phenomenological nature of the model allows for parametric dependencies to be evaluated in a straightforward manner. This effort also included the first-ever full turbine stage deposition model published in the open literature. The simulations included hot streaks and simulated vane cooling. The new deposition model was implemented into the CFD model as a wall boundary condition, with various particle sizes investigated in the simulation. Simulations utilizing a steady mixing plane formulation and an unsteady sliding mesh were conducted and the flow solution of each was validated against experimental data. Results from each of these simulations, including impact and capture distributions and efficiencies, were compared and potential reasons for differences discussed in detail. The inclusion of a large range of particle sizes allowed investigation of trends with particle size, such as increased radial migration and reduced sticking efficiency at the larger particle sizes. The unsteady simulation predicted lower sticking efficiencies on the rotor blades than the mixing plane simulation for the majority of particle sizes. This is postulated to be due to the preservation of the hot streak and cool vane wake through the vane-rotor interface (which are smeared out circumferentially in the mixing-plane simulation). The results reported here represent the successful implementation of a novel deposition model into validated vane-rotor flow solutions that include a non-uniform inlet temperature profile and simulated vane cooling.« less

Dynamics and Solubility of He and CO 2 in Brine

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ho, Tuan Anh; Tenney, Craig M.

2016-09-01

Molecular dynamics simulation was implemented using LAMMPS simulation package (1) to study the diffusivity of He 3 and CO 2 in NaCl aqueous solution. To simulate at infinite dilute gas concentration, we placed one He 3 or CO 2 molecule in an initial simulation box of 24x24x33Å 3 containing 512 water molecules and a certain number of NaCl molecules depending on the concentration. Initial configuration was set up by placing water, NaCl, and gas molecules into different regions in the simulation box. Calculating diffusion coefficient for one He or CO 2 molecule consistently yields poor results. To overcome this, formore » each simulation at specific conditions (i.e., temperature, pressure, and NaCl concentration), we conducted 50 simulations initiated from 50 different configurations. These configurations are obtained by performing the simulation starting from the initial configuration mentioned above in the NVE ensemble (i.e., constant number of particles, volume, and energy). for 100,000 time steps and collecting one configuration every 2,000 times step. The output temperature of this simulation is about 500K. The collected configurations were then equilibrated for 2ns in the NPT ensemble (i.e., constant number of particles, pressure, and temperature) followed by 9ns simulations in the NVT ensemble (i.e., constant number of particles, volume, and temperature). The time step is 1fs for all simulations.« less

Harnessing Thermoresponsive Aptamers and Gels To Trap and Release Nanoparticles

NASA Astrophysics Data System (ADS)

Liu, Ya; Kuksenok, Olga; He, Ximin; Aizenberg, Michael; Aizenberg, Joanna; Balazs, Anna

We use computational modeling to design a device that can controllably trap and release particles in solution in response to variations in temperature. The system exploits the thermoresponsive properties of end-grafted fibers and the underlying gel substrate. The fibers mimic the temperature-dependent behavior of biological aptamers, which form a hairpin structure at low temperatures (T) and unfold at higher T, consequently losing their binding affinity. The gel substrate exhibits a lower critical solution temperature and thus, expands at low tempertures and contracts at higher T. By developing a new dissipative particle dynamics simulation, we examine the behavior of this hybrid system in a flowing fluid that contains buoyant nanoparticles. Our findings provide guidelines for creating fluidic devices that are effective at purifying contaminated solutions or trapping cells for biological assays.

Direct simulation of electroosmosis around a spherical particle with inhomogeneously acquired surface charge.

PubMed

Alizadeh, Amer; Wang, Moran

2017-03-01

Uncovering electroosmosis around an inhomogeneously acquired charge spherical particle in a confined space could provide detailed insights into its broad applications from biology to geology. In the present study, we developed a direct simulation method with the effects of inhomogeneously acquired charges on the particle surface considered, which has been validated by the available analytical and experimental data. Modeling results reveal that the surface charge and zeta potential, which are acquired through chemical interactions, strongly depend on the local solution properties and the particle size. The surface charge and zeta potential of the particle would significantly vary with the tangential positions on the particle surface by increasing the particle radius. Moreover, regarding the streaming potential for a particle-fluid tube system, our results uncover that the streaming potential has a reverse relation with the particle size in a micro or nanotube. To explain this phenomenon, we present a simple relation that bridges the streaming potential with the particle size and tube radius, zeta potential, bulk and surface conductivity. This relation could predict good results specifically for higher ion concentrations and provide deeper understanding of the particle size effects on the streaming potential measurements of the particle fluid tube system. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Kinetic simulations and reduced modeling of longitudinal sideband instabilities in non-linear electron plasma waves

DOE PAGES

Brunner, S.; Berger, R. L.; Cohen, B. I.; ...

2014-10-01

Kinetic Vlasov simulations of one-dimensional finite amplitude Electron Plasma Waves are performed in a multi-wavelength long system. A systematic study of the most unstable linear sideband mode, in particular its growth rate γ and quasi- wavenumber δk, is carried out by scanning the amplitude and wavenumber of the initial wave. Simulation results are successfully compared against numerical and analytical solutions to the reduced model by Kruer et al. [Phys. Rev. Lett. 23, 838 (1969)] for the Trapped Particle Instability (TPI). A model recently suggested by Dodin et al. [Phys. Rev. Lett. 110, 215006 (2013)], which in addition to the TPImore » accounts for the so-called Negative Mass Instability because of a more detailed representation of the trapped particle dynamics, is also studied and compared with simulations.« less

High-resolution structure, interactions, and dynamics of self-assembled virus-like partilces

NASA Astrophysics Data System (ADS)

Raviv, Uri; Asor, R.; Ben-Shaul, O.; Oppenheim, A.; Schlicksup, L. C.; Seltzer, L.; Jarrold, M. F.; Zlotnick, A.

Using SAXS, in combination with Monte Carlo simulations, and our unique solution x-ray scattering data analysis program, we resolved at high spatial resolution, the manner by which wtSV40 packages its 5.2kb circular DNA about 20 histone octamers in the virus capsid (Figure 1). This structure, known as a mini-chromosome, is highly dynamic and could not be resolved by microscopy methods. Using time-resolved solution SAXS, stopped-flow, and flow-through setups the assembly process of VP1, the major caspid protein of the SV40 virus, with RNA or DNA to form virus-like particles (VLPs) was studied in msec temporal resolution. By mixing the nucleotides and the capsid protein, virus-like particles formed within 35 msec, in the case of RNA that formed T =1 particles, and within 15 seconds in the case of DNA that formed T =7 particles, similar to wt SV40. The structural changes leading to the particle formation were followed in detail. More recently, we have extended this work to study the assembly of HBV virus-like particles.

IMPLEMENTATION OF SINK PARTICLES IN THE ATHENA CODE

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gong Hao; Ostriker, Eve C., E-mail: hgong@astro.umd.edu, E-mail: eco@astro.princeton.edu

2013-01-15

We describe the implementation and tests of sink particle algorithms in the Eulerian grid-based code Athena. The introduction of sink particles enables the long-term evolution of systems in which localized collapse occurs, and it is impractical (or unnecessary) to resolve the accretion shocks at the centers of collapsing regions. We discuss the similarities and differences of our methods compared to other implementations of sink particles. Our criteria for sink creation are motivated by the properties of the Larson-Penston collapse solution. We use standard particle-mesh methods to compute particle and gas gravity together. Accretion of mass and momenta onto sinks ismore » computed using fluxes returned by the Riemann solver. A series of tests based on previous analytic and numerical collapse solutions is used to validate our method and implementation. We demonstrate use of our code for applications with a simulation of planar converging supersonic turbulent flow, in which multiple cores form and collapse to create sinks; these sinks continue to interact and accrete from their surroundings over several Myr.« less

Comparison of three-dimensional poisson solution methods for particle-based simulation and inhomogeneous dielectrics.

PubMed

Berti, Claudio; Gillespie, Dirk; Bardhan, Jaydeep P; Eisenberg, Robert S; Fiegna, Claudio

2012-07-01

Particle-based simulation represents a powerful approach to modeling physical systems in electronics, molecular biology, and chemical physics. Accounting for the interactions occurring among charged particles requires an accurate and efficient solution of Poisson's equation. For a system of discrete charges with inhomogeneous dielectrics, i.e., a system with discontinuities in the permittivity, the boundary element method (BEM) is frequently adopted. It provides the solution of Poisson's equation, accounting for polarization effects due to the discontinuity in the permittivity by computing the induced charges at the dielectric boundaries. In this framework, the total electrostatic potential is then found by superimposing the elemental contributions from both source and induced charges. In this paper, we present a comparison between two BEMs to solve a boundary-integral formulation of Poisson's equation, with emphasis on the BEMs' suitability for particle-based simulations in terms of solution accuracy and computation speed. The two approaches are the collocation and qualocation methods. Collocation is implemented following the induced-charge computation method of D. Boda et al. [J. Chem. Phys. 125, 034901 (2006)]. The qualocation method is described by J. Tausch et al. [IEEE Transactions on Computer-Aided Design of Integrated Circuits and Systems 20, 1398 (2001)]. These approaches are studied using both flat and curved surface elements to discretize the dielectric boundary, using two challenging test cases: a dielectric sphere embedded in a different dielectric medium and a toy model of an ion channel. Earlier comparisons of the two BEM approaches did not address curved surface elements or semiatomistic models of ion channels. Our results support the earlier findings that for flat-element calculations, qualocation is always significantly more accurate than collocation. On the other hand, when the dielectric boundary is discretized with curved surface elements, the two methods are essentially equivalent; i.e., they have comparable accuracies for the same number of elements. We find that ions in water--charges embedded in a high-dielectric medium--are harder to compute accurately than charges in a low-dielectric medium.

Greening Solutions Applicable in the Tailing Ponds Tăusani and Bosneag from Moldova Nouă

NASA Astrophysics Data System (ADS)

Burlacu, I. F.; Deak, G.; Raischi, M. C.; Daescu, A.; Zamfir, S.; Uritescu, B.; Cirstinoiu, C.; Olteanu, M. V.

2017-06-01

This study aims to propose solutions for greening of the tailings ponds resulted from mining activities with transboundary impacts. As case study, are proposed for greening the Boşneag and Tăuşani tailing ponds because they pollute Moldova Nouă, Danube and towns on the Serbian side of the Danube with particles in suspension. We analyzed four scenarios of modeling dispersion of particles in suspension (copper and other heavy metals) from the Tăuşani and Boşneag tailing ponds in the theoretical background where pollution has cross-border nature and require studying the transport of pollutants over a long distance from the source and modeling dispersion of particles in suspension in the atmosphere, these were performed using TAPM model, able to simulate the aspects mentioned. After running the software for modeling the dispersion of particles, was revealed that the pollution generated from the pollution sources taked into consideration is very high and significantly affects quality of life on considerable areas both in Romania and Serbia, thus amplifying the need to implement greening solutions of the analyzed area. Following the results obtained are presented three alternatives solutions for greening the area studied, aiming at minimizing the impact on the environmental and population.

A Novel Particle Swarm Optimization Approach for Grid Job Scheduling

NASA Astrophysics Data System (ADS)

Izakian, Hesam; Tork Ladani, Behrouz; Zamanifar, Kamran; Abraham, Ajith

This paper represents a Particle Swarm Optimization (PSO) algorithm, for grid job scheduling. PSO is a population-based search algorithm based on the simulation of the social behavior of bird flocking and fish schooling. Particles fly in problem search space to find optimal or near-optimal solutions. In this paper we used a PSO approach for grid job scheduling. The scheduler aims at minimizing makespan and flowtime simultaneously. Experimental studies show that the proposed novel approach is more efficient than the PSO approach reported in the literature.

Impact of source collinearity in simulated PM 2.5 data on the PMF receptor model solution

NASA Astrophysics Data System (ADS)

Habre, Rima; Coull, Brent; Koutrakis, Petros

2011-12-01

Positive Matrix Factorization (PMF) is a factor analytic model used to identify particle sources and to estimate their contributions to PM 2.5 concentrations observed at receptor sites. Collinearity in source contributions due to meteorological conditions introduces uncertainty in the PMF solution. We simulated datasets of speciated PM 2.5 concentrations associated with three ambient particle sources: "Motor Vehicle" (MV), "Sodium Chloride" (NaCl), and "Sulfur" (S), and we varied the correlation structure between their mass contributions to simulate collinearity. We analyzed the datasets in PMF using the ME-2 multilinear engine. The Pearson correlation coefficients between the simulated and PMF-predicted source contributions and profiles are denoted by " G correlation" and " F correlation", respectively. In sensitivity analyses, we examined how the means or variances of the source contributions affected the stability of the PMF solution with collinearity. The % errors in predicting the average source contributions were 23, 80 and 23% for MV, NaCl, and S, respectively. On average, the NaCl contribution was overestimated, while MV and S contributions were underestimated. The ability of PMF to predict the contributions and profiles of the three sources deteriorated significantly as collinearity in their contributions increased. When the mean of NaCl or variance of NaCl and MV source contributions was increased, the deterioration in G correlation with increasing collinearity became less significant, and the ability of PMF to predict the NaCl and MV loading profiles improved. When the three factor profiles were simulated to share more elements, the decrease in G and F correlations became non-significant. Our findings agree with previous simulation studies reporting that correlated sources are predicted with higher error and bias. Consequently, the power to detect significant concentration-response estimates in health effect analyses weakens.

Multi-Objective Bidding Strategy for Genco Using Non-Dominated Sorting Particle Swarm Optimization

NASA Astrophysics Data System (ADS)

Saksinchai, Apinat; Boonchuay, Chanwit; Ongsakul, Weerakorn

2010-06-01

This paper proposes a multi-objective bidding strategy for a generation company (GenCo) in uniform price spot market using non-dominated sorting particle swarm optimization (NSPSO). Instead of using a tradeoff technique, NSPSO is introduced to solve the multi-objective strategic bidding problem considering expected profit maximization and risk (profit variation) minimization. Monte Carlo simulation is employed to simulate rivals' bidding behavior. Test results indicate that the proposed approach can provide the efficient non-dominated solution front effectively. In addition, it can be used as a decision making tool for a GenCo compromising between expected profit and price risk in spot market.

Monte Carlo simulation of portal dosimetry on a rectilinear voxel geometry: a variable gantry angle solution.

PubMed

Chin, P W; Spezi, E; Lewis, D G

2003-08-21

A software solution has been developed to carry out Monte Carlo simulations of portal dosimetry using the BEAMnrc/DOSXYZnrc code at oblique gantry angles. The solution is based on an integrated phantom, whereby the effect of incident beam obliquity was included using geometric transformations. Geometric transformations are accurate within +/- 1 mm and +/- 1 degrees with respect to exact values calculated using trigonometry. An application in portal image prediction of an inhomogeneous phantom demonstrated good agreement with measured data, where the root-mean-square of the difference was under 2% within the field. Thus, we achieved a dose model framework capable of handling arbitrary gantry angles, voxel-by-voxel phantom description and realistic particle transport throughout the geometry.

A Laboratory Study on the Phase Transition for Polar Stratospheric Cloud Particles

NASA Technical Reports Server (NTRS)

Teets, Edward H., Jr.

1997-01-01

The nucleation and growth of different phases of simulated polar stratospheric cloud (PSC) particles were investigated in the laboratory. Solutions and mixtures of solutions at concentrations 1 to 5 m (molality) of ammonium sulfate, ammonium bisulfate, sodium chloride, sulfuric acid, and nitric acid were supercooled to prescribed temperatures below their equilibrium melting point. These solutions were contained in small diameter glass tubing of volumes ranging from 2.6 to 0.04 ml. Samples were nucleated by insertion of an ice crystal, or in some cases by a liquid nitrogen cooled wire. Crystallization velocities were determined by timing the crystal growth front passages along the glass tubing. Solution mixtures containing aircraft exhaust (soot) were also examined. Crystallization rates increased as deltaT2, where deltaT is the supercooling for weak solutions (2 m or less). The higher concentrated solutions (greater than 3 m) showed rates significantly less than deltaT2. This reduced rate suggested an onset of a glass phase. Results were applied to the nucleation of highly concentrated solutions at various stages of polar stratospheric cloud development within the polar stratosphere.

Intercomparison of 3D pore-scale flow and solute transport simulation methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Xiaofan; Mehmani, Yashar; Perkins, William A.

2016-09-01

Multiple numerical approaches have been developed to simulate porous media fluid flow and solute transport at the pore scale. These include methods that 1) explicitly model the three-dimensional geometry of pore spaces and 2) those that conceptualize the pore space as a topologically consistent set of stylized pore bodies and pore throats. In previous work we validated a model of class 1, based on direct numerical simulation using computational fluid dynamics (CFD) codes, against magnetic resonance velocimetry (MRV) measurements of pore-scale velocities. Here we expand that validation to include additional models of class 1 based on the immersed-boundary method (IMB),more » lattice Boltzmann method (LBM), smoothed particle hydrodynamics (SPH), as well as a model of class 2 (a pore-network model or PNM). The PNM approach used in the current study was recently improved and demonstrated to accurately simulate solute transport in a two-dimensional experiment. While the PNM approach is computationally much less demanding than direct numerical simulation methods, the effect of conceptualizing complex three-dimensional pore geometries on solute transport in the manner of PNMs has not been fully determined. We apply all four approaches (CFD, LBM, SPH and PNM) to simulate pore-scale velocity distributions and nonreactive solute transport, and intercompare the model results with previously reported experimental observations. Experimental observations are limited to measured pore-scale velocities, so solute transport comparisons are made only among the various models. Comparisons are drawn both in terms of macroscopic variables (e.g., permeability, solute breakthrough curves) and microscopic variables (e.g., local velocities and concentrations).« less

Anisotropy and probe-medium interactions in the microrheology of nematic fluids.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cordoba, Andres; Stieger, Tillmann; Mazza, Marco G.

2016-01-01

A theoretical formalism is presented to analyze and interpret microrheology experiments in anisotropic fluids with nematic order. The predictions of that approach are examined in the context of a simple coarse-grained molecular model which is simulated using nonequilibrium molecular dynamics calculations. The proposed formalism is used to study the effect of confinement, the type of anchoring at the probe-particle surface, and the strength of the nematic field on the rheological response functions obtained from probe-particle active microrheology. As expected, a stronger nematic field leads to increased anisotropy in the rheological response of the material. It is also found that themore » defect structures that arise around the probe particle, which are determined by the type of anchoring and the particle size, have a significant effect on the rheological response observed in microrheology simulations. Independent estimates of the bulk dynamic modulus of the model nematic fluid considered here are obtained from small-amplitude oscillatory shear simulations with Lees Edwards boundary conditions. The results of simulations indicate that the dynamic modulus extracted from particle-probe microrheology is different from that obtained in the absence of the particle, but that the differences decrease as the size of the defect also decreases. Importantly, the results of the nematic microrheology theory proposed here are in much closer agreement with simulations than those from earlier formalisms conceived for isotropic fluids. As such, it is anticipated that the theoretical framework advanced in this study could provide a useful tool for interpretation of microrheology experiments in systems such as liquid crystals and confined macromolecular solutions or gels.« less

Combining cell-based hydrodynamics with hybrid particle-field simulations: efficient and realistic simulation of structuring dynamics.

PubMed

Sevink, G J A; Schmid, F; Kawakatsu, T; Milano, G

2017-02-22

We have extended an existing hybrid MD-SCF simulation technique that employs a coarsening step to enhance the computational efficiency of evaluating non-bonded particle interactions. This technique is conceptually equivalent to the single chain in mean-field (SCMF) method in polymer physics, in the sense that non-bonded interactions are derived from the non-ideal chemical potential in self-consistent field (SCF) theory, after a particle-to-field projection. In contrast to SCMF, however, MD-SCF evolves particle coordinates by the usual Newton's equation of motion. Since collisions are seriously affected by the softening of non-bonded interactions that originates from their evaluation at the coarser continuum level, we have devised a way to reinsert the effect of collisions on the structural evolution. Merging MD-SCF with multi-particle collision dynamics (MPCD), we mimic particle collisions at the level of computational cells and at the same time properly account for the momentum transfer that is important for a realistic system evolution. The resulting hybrid MD-SCF/MPCD method was validated for a particular coarse-grained model of phospholipids in aqueous solution, against reference full-particle simulations and the original MD-SCF model. We additionally implemented and tested an alternative and more isotropic finite difference gradient. Our results show that efficiency is improved by merging MD-SCF with MPCD, as properly accounting for hydrodynamic interactions considerably speeds up the phase separation dynamics, with negligible additional computational costs compared to efficient MD-SCF. This new method enables realistic simulations of large-scale systems that are needed to investigate the applications of self-assembled structures of lipids in nanotechnologies.

Analytical solutions and particle simulations of cross-field plasma sheaths

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gerver, M.J.; Parker, S.E.; Theilhaber, K.

1989-08-30

Particles simulations have been made of an infinite plasma slab, bounded by absorbing conducting walls, with a magnetic field parallel to the walls. The simulations have been either 1-D, or 2-D, with the magnetic field normal to the simulation plane. Initially, the plasma has a uniform density between the walls, and there is a uniform source of ions and electrons to replace particles lost to the walls. In the 1-D case, there is no diffusion of the particle guiding centers, and the plasma remains uniform in density and potential over most of the slab, with sheaths about a Debye lengthmore » wide where the potential rises to the wall potential. In the 2-D case, the density profile becomes parabolic, going almost to zero at the walls, and there is a quasineutral presheath in the bulk of the plasma, in addition to sheaths near the walls. Analytic expressions are found for the density and potential profiles in both cases, including, in the 2-D case, the magnetic presheath due to finite ion Larmor radius, and the effects of the guiding center diffusion rate being either much less than or much grater than the energy diffusion rate. These analytic expressions are shown to agree with the simulations. A 1-D simulation with Monte Carlo guiding center diffusion included gives results that are good agreement with the much more expensive 2-D simulation. 17 refs., 10 figs.« less

Simulating variable source problems via post processing of individual particle tallies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bleuel, D.L.; Donahue, R.J.; Ludewigt, B.A.

2000-10-20

Monte Carlo is an extremely powerful method of simulating complex, three dimensional environments without excessive problem simplification. However, it is often time consuming to simulate models in which the source can be highly varied. Similarly difficult are optimization studies involving sources in which many input parameters are variable, such as particle energy, angle, and spatial distribution. Such studies are often approached using brute force methods or intelligent guesswork. One field in which these problems are often encountered is accelerator-driven Boron Neutron Capture Therapy (BNCT) for the treatment of cancers. Solving the reverse problem of determining the best neutron source formore » optimal BNCT treatment can be accomplished by separating the time-consuming particle-tracking process of a full Monte Carlo simulation from the calculation of the source weighting factors which is typically performed at the beginning of a Monte Carlo simulation. By post-processing these weighting factors on a recorded file of individual particle tally information, the effect of changing source variables can be realized in a matter of seconds, instead of requiring hours or days for additional complete simulations. By intelligent source biasing, any number of different source distributions can be calculated quickly from a single Monte Carlo simulation. The source description can be treated as variable and the effect of changing multiple interdependent source variables on the problem's solution can be determined. Though the focus of this study is on BNCT applications, this procedure may be applicable to any problem that involves a variable source.« less

A dissipative particle dynamics method for arbitrarily complex geometries

NASA Astrophysics Data System (ADS)

Li, Zhen; Bian, Xin; Tang, Yu-Hang; Karniadakis, George Em

2018-02-01

Dissipative particle dynamics (DPD) is an effective Lagrangian method for modeling complex fluids in the mesoscale regime but so far it has been limited to relatively simple geometries. Here, we formulate a local detection method for DPD involving arbitrarily shaped geometric three-dimensional domains. By introducing an indicator variable of boundary volume fraction (BVF) for each fluid particle, the boundary of arbitrary-shape objects is detected on-the-fly for the moving fluid particles using only the local particle configuration. Therefore, this approach eliminates the need of an analytical description of the boundary and geometry of objects in DPD simulations and makes it possible to load the geometry of a system directly from experimental images or computer-aided designs/drawings. More specifically, the BVF of a fluid particle is defined by the weighted summation over its neighboring particles within a cutoff distance. Wall penetration is inferred from the value of the BVF and prevented by a predictor-corrector algorithm. The no-slip boundary condition is achieved by employing effective dissipative coefficients for liquid-solid interactions. Quantitative evaluations of the new method are performed for the plane Poiseuille flow, the plane Couette flow and the Wannier flow in a cylindrical domain and compared with their corresponding analytical solutions and (high-order) spectral element solution of the Navier-Stokes equations. We verify that the proposed method yields correct no-slip boundary conditions for velocity and generates negligible fluctuations of density and temperature in the vicinity of the wall surface. Moreover, we construct a very complex 3D geometry - the "Brown Pacman" microfluidic device - to explicitly demonstrate how to construct a DPD system with complex geometry directly from loading a graphical image. Subsequently, we simulate the flow of a surfactant solution through this complex microfluidic device using the new method. Its effectiveness is demonstrated by examining the rich dynamics of surfactant micelles, which are flowing around multiple small cylinders and stenotic regions in the microfluidic device without wall penetration. In addition to stationary arbitrary-shape objects, the new method is particularly useful for problems involving moving and deformable boundaries, because it only uses local information of neighboring particles and satisfies the desired boundary conditions on-the-fly.

Planar Multipol-Resonance-Probe: A Spectral Kinetic Approach

NASA Astrophysics Data System (ADS)

Friedrichs, Michael; Gong, Junbo; Brinkmann, Ralf Peter; Oberrath, Jens; Wilczek, Sebastian

2016-09-01

Measuring plasma parameters, e.g. electron density and electron temperature, is an important procedure to verify the stability and behavior of a plasma process. For this purpose the multipole resonance probe (MRP) represents a satisfying solution to measure the electron density. However the influence of the probe on the plasma through its physical presence makes it unattractive for some processes in industrial application. A solution to combine the benefits of the spherical MRP with the ability to integrate the probe into the plasma reactor is introduced by the planar model of the MRP (pMRP). Introducing the spectral kinetic formalism leads to a reduced simulation-circle compared to particle-in-cell simulations. The model of the pMRP is implemented and first simulation results are presented.

Fully dynamical simulation of central nuclear collisions.

PubMed

van der Schee, Wilke; Romatschke, Paul; Pratt, Scott

2013-11-27

We present a fully dynamical simulation of central nuclear collisions around midrapidity at LHC energies. Unlike previous treatments, we simulate all phases of the collision, including the equilibration of the system. For the simulation, we use numerical relativity solutions to anti-de Sitter space/conformal field theory for the preequilibrium stage, viscous hydrodynamics for the plasma equilibrium stage, and kinetic theory for the low-density hadronic stage. Our preequilibrium stage provides initial conditions for hydrodynamics, resulting in sizable radial flow. The resulting light particle spectra reproduce the measurements from the ALICE experiment at all transverse momenta.

Point-particle method to compute diffusion-limited cellular uptake.

PubMed

Sozza, A; Piazza, F; Cencini, M; De Lillo, F; Boffetta, G

2018-02-01

We present an efficient point-particle approach to simulate reaction-diffusion processes of spherical absorbing particles in the diffusion-limited regime, as simple models of cellular uptake. The exact solution for a single absorber is used to calibrate the method, linking the numerical parameters to the physical particle radius and uptake rate. We study the configurations of multiple absorbers of increasing complexity to examine the performance of the method by comparing our simulations with available exact analytical or numerical results. We demonstrate the potential of the method to resolve the complex diffusive interactions, here quantified by the Sherwood number, measuring the uptake rate in terms of that of isolated absorbers. We implement the method in a pseudospectral solver that can be generalized to include fluid motion and fluid-particle interactions. As a test case of the presence of a flow, we consider the uptake rate by a particle in a linear shear flow. Overall, our method represents a powerful and flexible computational tool that can be employed to investigate many complex situations in biology, chemistry, and related sciences.

Lagrangian simulation of mixing and reactions in complex geochemical systems

NASA Astrophysics Data System (ADS)

Engdahl, Nicholas B.; Benson, David A.; Bolster, Diogo

2017-04-01

Simulations of detailed geochemical systems have traditionally been restricted to Eulerian reactive transport algorithms. This note introduces a Lagrangian method for modeling multicomponent reaction systems. The approach uses standard random walk-based methods for the particle motion steps but allows the particles to interact with each other by exchanging mass of their various chemical species. The colocation density of each particle pair is used to calculate the mass transfer rate, which creates a local disequilibrium that is then relaxed back toward equilibrium using the reaction engine PhreeqcRM. The mass exchange is the only step where the particles interact and the remaining transport and reaction steps are entirely independent for each particle. Several validation examples are presented, which reproduce well-known analytical solutions. These are followed by two demonstration examples of a competitive decay chain and an acid-mine drainage system. The source code, entitled Complex Reaction on Particles (CRP), and files needed to run these examples are hosted openly on GitHub (https://github.com/nbengdahl/CRP), so as to enable interested readers to readily apply this approach with minimal modifications.

Spatially dependent diffusion coefficient as a model for pH sensitive microgel particles in microchannels

PubMed Central

Pieprzyk, S.; Heyes, D. M.; Brańka, A. C.

2016-01-01

Solute transport and intermixing in microfluidic devices is strongly dependent on diffusional processes. Brownian Dynamics simulations of pressure-driven flow of model microgel particles in microchannels have been carried out to explore these processes and the factors that influence them. The effects of a pH-field that induces a spatial dependence of particle size and consequently the self-diffusion coefficient and system thermodynamic state were focused on. Simulations were carried out in 1D to represent some of the cross flow dependencies, and in 2D and 3D to include the effects of flow and particle concentration, with typical stripe-like diffusion coefficient spatial variations. In 1D, the mean square displacement and particle displacement probability distribution function agreed well with an analytically solvable model consisting of infinitely repulsive walls and a discontinuous pH-profile in the middle of the channel. Skew category Brownian motion and non-Gaussian dynamics were observed, which follows from correlations of step lengths in the system, and can be considered to be an example of so-called “diffusing diffusivity.” In Poiseuille flow simulations, the particles accumulated in regions of larger diffusivity and the largest particle concentration throughput was found when this region was in the middle of the channel. The trends in the calculated cross-channel diffusional behavior were found to be very similar in 2D and 3D. PMID:27795750

Simulating Pre-Asymptotic, Non-Fickian Transport Although Doing Simple Random Walks - Supported By Empirical Pore-Scale Velocity Distributions and Memory Effects

NASA Astrophysics Data System (ADS)

Most, S.; Jia, N.; Bijeljic, B.; Nowak, W.

2016-12-01

Pre-asymptotic characteristics are almost ubiquitous when analyzing solute transport processes in porous media. These pre-asymptotic aspects are caused by spatial coherence in the velocity field and by its heterogeneity. For the Lagrangian perspective of particle displacements, the causes of pre-asymptotic, non-Fickian transport are skewed velocity distribution, statistical dependencies between subsequent increments of particle positions (memory) and dependence between the x, y and z-components of particle increments. Valid simulation frameworks should account for these factors. We propose a particle tracking random walk (PTRW) simulation technique that can use empirical pore-space velocity distributions as input, enforces memory between subsequent random walk steps, and considers cross dependence. Thus, it is able to simulate pre-asymptotic non-Fickian transport phenomena. Our PTRW framework contains an advection/dispersion term plus a diffusion term. The advection/dispersion term produces time-series of particle increments from the velocity CDFs. These time series are equipped with memory by enforcing that the CDF values of subsequent velocities change only slightly. The latter is achieved through a random walk on the axis of CDF values between 0 and 1. The virtual diffusion coefficient for that random walk is our only fitting parameter. Cross-dependence can be enforced by constraining the random walk to certain combinations of CDF values between the three velocity components in x, y and z. We will show that this modelling framework is capable of simulating non-Fickian transport by comparison with a pore-scale transport simulation and we analyze the approach to asymptotic behavior.

Computational study of nonlinear plasma waves. [plasma simulation model applied to electrostatic waves in collisionless plasma

NASA Technical Reports Server (NTRS)

Matsuda, Y.

1974-01-01

A low-noise plasma simulation model is developed and applied to a series of linear and nonlinear problems associated with electrostatic wave propagation in a one-dimensional, collisionless, Maxwellian plasma, in the absence of magnetic field. It is demonstrated that use of the hybrid simulation model allows economical studies to be carried out in both the linear and nonlinear regimes with better quantitative results, for comparable computing time, than can be obtained by conventional particle simulation models, or direct solution of the Vlasov equation. The characteristics of the hybrid simulation model itself are first investigated, and it is shown to be capable of verifying the theoretical linear dispersion relation at wave energy levels as low as .000001 of the plasma thermal energy. Having established the validity of the hybrid simulation model, it is then used to study the nonlinear dynamics of monochromatic wave, sideband instability due to trapped particles, and satellite growth.

Hybrid particle-field molecular dynamics simulation for polyelectrolyte systems.

PubMed

Zhu, You-Liang; Lu, Zhong-Yuan; Milano, Giuseppe; Shi, An-Chang; Sun, Zhao-Yan

2016-04-14

To achieve simulations on large spatial and temporal scales with high molecular chemical specificity, a hybrid particle-field method was proposed recently. This method is developed by combining molecular dynamics and self-consistent field theory (MD-SCF). The MD-SCF method has been validated by successfully predicting the experimentally observable properties of several systems. Here we propose an efficient scheme for the inclusion of electrostatic interactions in the MD-SCF framework. In this scheme, charged molecules are interacting with the external fields that are self-consistently determined from the charge densities. This method is validated by comparing the structural properties of polyelectrolytes in solution obtained from the MD-SCF and particle-based simulations. Moreover, taking PMMA-b-PEO and LiCF3SO3 as examples, the enhancement of immiscibility between the ion-dissolving block and the inert block by doping lithium salts into the copolymer is examined by using the MD-SCF method. By employing GPU-acceleration, the high performance of the MD-SCF method with explicit treatment of electrostatics facilitates the simulation study of many problems involving polyelectrolytes.

Hydroxyapatite Reinforced Coatings with Incorporated Detonationally Generated Nanodiamonds

NASA Astrophysics Data System (ADS)

Pramatarova, L.; Pecheva, E.; Dimitrova, R.; Spassov, T.; Krasteva, N.; Hikov, T.; Fingarova, D.; Mitev, D.

2010-01-01

We studied the effect of the substrate chemistry on the morphology of hydroxyapatite-detonational nanodiamond composite coatings grown by a biomimetic approach (immersion in a supersaturated simulated body fluid). When detonational nanodiamond particles were added to the solution, the morphology of the grown for 2 h composite particles was porous but more compact then that of pure hydroxyapatite particles. The nanodiamond particles stimulated the hydroxyapatite growth with different morphology on the various substrates (Ti, Ti alloys, glasses, Si, opal). Biocompatibility assay with MG63 osteoblast cells revealed that the detonational nanodiamond water suspension with low and average concentration of the detonational nanodiamond powder is not toxic to living cells.

Potential of mean force between two hydrophobic solutes in water.

PubMed

Southall, Noel T; Dill, Ken A

2002-12-10

We study the potential of mean force between two nonpolar solutes in the Mercedes Benz model of water. Using NPT Monte Carlo simulations, we find that the solute size determines the relative preference of two solute molecules to come into contact ('contact minimum') or to be separated by a single layer of water ('solvent-separated minimum'). Larger solutes more strongly prefer the contacting state, while smaller solutes have more tendency to become solvent-separated, particularly in cold water. The thermal driving forces oscillate with solute separation. Contacts are stabilized by entropy, whereas solvent-separated solute pairing is stabilized by enthalpy. The free energy of interaction for small solutes is well-approximated by scaled-particle theory. Copyright 2002 Elsevier Science B.V.

Effects of pressure drop and superficial velocity on the bubbling fluidized bed incinerator.

PubMed

Wang, Feng-Jehng; Chen, Suming; Lei, Perng-Kwei; Wu, Chung-Hsing

2007-12-01

Since performance and operational conditions, such as superficial velocity, pressure drop, particles viodage, and terminal velocity, are difficult to measure on an incinerator, this study used computational fluid dynamics (CFD) to determine numerical solutions. The effects of pressure drop and superficial velocity on a bubbling fluidized bed incinerator (BFBI) were evaluated. Analytical results indicated that simulation models were able to effectively predict the relationship between superficial velocity and pressure drop over bed height in the BFBI. Second, the models in BFBI were simplified to simulate scale-up beds without excessive computation time. Moreover, simulation and experimental results showed that minimum fluidization velocity of the BFBI must be controlled in at 0.188-3.684 m/s and pressure drop was mainly caused by bed particles.

Particle/Continuum Hybrid Simulation in a Parallel Computing Environment

NASA Technical Reports Server (NTRS)

Baganoff, Donald

1996-01-01

The objective of this study was to modify an existing parallel particle code based on the direct simulation Monte Carlo (DSMC) method to include a Navier-Stokes (NS) calculation so that a hybrid solution could be developed. In carrying out this work, it was determined that the following five issues had to be addressed before extensive program development of a three dimensional capability was pursued: (1) find a set of one-sided kinetic fluxes that are fully compatible with the DSMC method, (2) develop a finite volume scheme to make use of these one-sided kinetic fluxes, (3) make use of the one-sided kinetic fluxes together with DSMC type boundary conditions at a material surface so that velocity slip and temperature slip arise naturally for near-continuum conditions, (4) find a suitable sampling scheme so that the values of the one-sided fluxes predicted by the NS solution at an interface between the two domains can be converted into the correct distribution of particles to be introduced into the DSMC domain, (5) carry out a suitable number of tests to confirm that the developed concepts are valid, individually and in concert for a hybrid scheme.

Aqueous alteration of VHTR fuels particles under simulated geological conditions

NASA Astrophysics Data System (ADS)

Ait Chaou, Abdelouahed; Abdelouas, Abdesselam; Karakurt, Gökhan; Grambow, Bernd

2014-05-01

Very High Temperature Reactor (VHTR) fuels consist of the bistructural-isotropic (BISO) or tristructural-isotropic (TRISO)-coated particles embedded in a graphite matrix. Management of the spent fuel generated during VHTR operation would most likely be through deep geological disposal. In this framework we investigated the alteration of BISO (with pyrolytic carbon) and TRISO (with SiC) particles under geological conditions simulated by temperatures of 50 and 90 °C and in the presence of synthetic groundwater. Solid state (scanning electron microscopy (SEM), micro-Raman spectroscopy, electron probe microanalyses (EPMA) and X-ray photoelectron spectroscopy (XPS)) and solution analyses (ICP-MS, ionique chromatography (IC)) showed oxidation of both pyrolytic carbon and SiC at 90 °C. Under air this led to the formation of SiO2 and a clay-like Mg-silicate, while under reducing conditions (H2/N2 atmosphere) SiC and pyrolytic carbon were highly stable after a few months of alteration. At 50 °C, in the presence and absence of air, the alteration of the coatings was minor. In conclusion, due to their high stability in reducing conditions, HTR fuel disposal in reducing deep geological environments may constitute a viable solution for their long-term management.

MPPhys—A many-particle simulation package for computational physics education

NASA Astrophysics Data System (ADS)

Müller, Thomas

2014-03-01

In a first course to classical mechanics elementary physical processes like elastic two-body collisions, the mass-spring model, or the gravitational two-body problem are discussed in detail. The continuation to many-body systems, however, is deferred to graduate courses although the underlying equations of motion are essentially the same and although there is a strong motivation for high-school students in particular because of the use of particle systems in computer games. The missing link between the simple and the more complex problem is a basic introduction to solve the equations of motion numerically which could be illustrated, however, by means of the Euler method. The many-particle physics simulation package MPPhys offers a platform to experiment with simple particle simulations. The aim is to give a principle idea how to implement many-particle simulations and how simulation and visualization can be combined for interactive visual explorations. Catalogue identifier: AERR_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AERR_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 111327 No. of bytes in distributed program, including test data, etc.: 608411 Distribution format: tar.gz Programming language: C++, OpenGL, GLSL, OpenCL. Computer: Linux and Windows platforms with OpenGL support. Operating system: Linux and Windows. RAM: Source Code 4.5 MB Complete package 242 MB Classification: 14, 16.9. External routines: OpenGL, OpenCL Nature of problem: Integrate N-body simulations, mass-spring models Solution method: Numerical integration of N-body-simulations, 3D-Rendering via OpenGL. Running time: Problem dependent

Formation of Plasma Around a Small Meteoroid: Simulation and Theory

NASA Astrophysics Data System (ADS)

Sugar, G.; Oppenheim, M. M.; Dimant, Y. S.; Close, S.

2018-05-01

High-power large-aperture radars detect meteors by reflecting radio waves off dense plasma that surrounds a hypersonic meteoroid as it ablates in the Earth's atmosphere. If the plasma density profile around the meteoroid is known, the plasma's radar cross section can be used to estimate meteoroid properties such as mass, density, and composition. This paper presents head echo plasma density distributions obtained via two numerical simulations of a small ablating meteoroid and compares the results to an analytical solution found in Dimant and Oppenheim (2017a, https://doi.org/10.1002/2017JA023960, 2017b, https://doi.org/10.1002/2017JA023963). The first simulation allows ablated meteoroid particles to experience only a single collision to match an assumption in the analytical solution, while the second is a more realistic simulation by allowing multiple collisions. The simulation and analytical results exhibit similar plasma density distributions. At distances much less than λT, the average distance an ablated particle travels from the meteoroid before a collision with an atmospheric particle, the plasma density falls off as 1/R, where R is the distance from the meteoroid center. At distances substantially greater than λT, the plasma density profile has an angular dependence, falling off as 1/R2 directly behind the meteoroid, 1/R3 in a plane perpendicular to the meteoroid's path that contains the meteoroid center, and exp[-1.5(R/λT2/3)]/R in front of the meteoroid. When used for calculating meteoroid masses, this new plasma density model can give masses that are orders of magnitude different than masses calculated from a spherically symmetric Gaussian distribution, which has been used to calculate masses in the past.

Flow and Transport in Highly Heterogeneous Porous Formations: Numerical Experiments Performed Using the Analytic Element Method

NASA Astrophysics Data System (ADS)

Jankovic, I.

2002-05-01

Flow and transport in porous formations are analyzed using numerical simulations. Hydraulic conductivity is treated as a spatial random function characterized by a probability density function and a two-point covariance function. Simulations are performed for a multi-indicator conductivity structure developed by Gedeon Dagan (personal communication). This conductivity structure contains inhomogeneities (inclusions) of elliptical and ellipsoidal geometry that are embedded in a homogeneous background. By varying the distribution of sizes and conductivities of inclusions, any probability density function and two-point covariance may be reproduced. The multi-indicator structure is selected since it yields simple approximate transport solutions (Aldo Fiori, personal communication) and accurate numerical solutions (based on the Analytic Element Method). The dispersion is examined for two conceptual models. Both models are based on the multi-indicator conductivity structure. The first model is designed to examine dispersion in aquifers with continuously varying conductivity. The inclusions in this model cover as much area/volume of the porous formation as possible. The second model is designed for aquifers that contain clay/sand/gravel lenses embedded in otherwise homogeneous background. The dispersion in both aquifer types is simulated numerically. Simulation results are compared to those obtained using simple approximate solutions. In order to infer transport statistics that are representative of an infinite domain using the numerical experiments, the inclusions are placed in a domain that was shaped as a large ellipse (2D) and a large spheroid (3D) that were submerged in an unbounded homogeneous medium. On a large scale, the large body of inclusions behaves like a single large inhomogeneity. The analytic solution for a uniform flow past the single inhomogeneity of such geometry yields uniform velocity inside the domain. The velocity differs from that at infinity and can be used to infer the effective conductivity of the medium. As many as 100,000 inhomogeneities are placed inside the domain for 2D simulations. Simulations in 3D were limited to 50,000 inclusions. A large number of simulations was conducted on a massively parallel supercomputer cluster at the Center for Computational Research, University at Buffalo. Simulations range from mildly heterogeneous formations to highly heterogeneous formations (variance of the logarithm of conductivity equal to 10) and from sparsely populated systems to systems where inhomogeneities cover 95% of the volume. Particles are released and tracked inside the core of constant mean velocity. Following the particle tracking, various medium, flow, and transport statistics are computed. These include: spatial moments of particle positions, probability density function of hydraulic conductivity and each component of velocity, their two-point covariance function in the direction of flow and normal to it, covariance of Lagrangean velocities, and probability density function of travel times to various break-through locations. Following the analytic nature of the flow solution, all the results are presented in dimensionless forms. For example, the dispersion coefficients are made dimensionless with respect to the mean velocity and size of inhomogeneities. Detailed results will be presented and compared to well known first-order results and the results that are based on simple approximate transport solutions of Aldo Fiori.

Combined Experimental and Numerical Simulations of Thermal Barrier Coated Turbine Blades Erosion

NASA Technical Reports Server (NTRS)

Hamed, Awate; Tabakoff, Widen; Swar, Rohan; Shin, Dongyun; Woggon, Nthanial; Miller, Robert

2013-01-01

A combined experimental and computational study was conducted to investigate the erosion of thermal barrier coated (TBC) blade surfaces by alumina particles ingestion in a single stage turbine. In the experimental investigation, tests of particle surface interactions were performed in specially designed tunnels to determine the erosion rates and particle restitution characteristics under different impact conditions. The experimental results show that the erosion rates increase with increased impingement angle, impact velocity and temperature. In the computational simulations, an Euler-Lagrangian two stage approach is used in obtaining numerical solutions to the three-dimensional compressible Reynolds Averaged Navier-Stokes equations and the particles equations of motion in each blade passage reference frame. User defined functions (UDF) were developed to represent experimentally-based correlations for particle surface interaction models which were employed in the three-dimensional particle trajectory simulations to determine the particle rebound characteristics after each surface impact. The experimentally based erosion UDF model was used to predict the TBC erosion rates on the turbine blade surfaces based on the computed statistical data of the particles impact locations, velocities and angles relative to the blade surface. Computational results are presented for the predicted TBC blade erosion in a single stage commercial APU turbine, for a NASA designed automotive turbine, and for the NASA turbine scaled for modern rotorcraft operating conditions. The erosion patterns in the turbines are discussed for uniform particle ingestion and for particle ingestion concentrated in the inner and outer 5 percent of the stator blade span representing the flow cooling the combustor liner.

Event-chain Monte Carlo algorithms for three- and many-particle interactions

NASA Astrophysics Data System (ADS)

Harland, J.; Michel, M.; Kampmann, T. A.; Kierfeld, J.

2017-02-01

We generalize the rejection-free event-chain Monte Carlo algorithm from many-particle systems with pairwise interactions to systems with arbitrary three- or many-particle interactions. We introduce generalized lifting probabilities between particles and obtain a general set of equations for lifting probabilities, the solution of which guarantees maximal global balance. We validate the resulting three-particle event-chain Monte Carlo algorithms on three different systems by comparison with conventional local Monte Carlo simulations: i) a test system of three particles with a three-particle interaction that depends on the enclosed triangle area; ii) a hard-needle system in two dimensions, where needle interactions constitute three-particle interactions of the needle end points; iii) a semiflexible polymer chain with a bending energy, which constitutes a three-particle interaction of neighboring chain beads. The examples demonstrate that the generalization to many-particle interactions broadens the applicability of event-chain algorithms considerably.

Research on particle swarm optimization algorithm based on optimal movement probability

NASA Astrophysics Data System (ADS)

Ma, Jianhong; Zhang, Han; He, Baofeng

2017-01-01

The particle swarm optimization algorithm to improve the control precision, and has great application value training neural network and fuzzy system control fields etc.The traditional particle swarm algorithm is used for the training of feed forward neural networks,the search efficiency is low, and easy to fall into local convergence.An improved particle swarm optimization algorithm is proposed based on error back propagation gradient descent. Particle swarm optimization for Solving Least Squares Problems to meme group, the particles in the fitness ranking, optimization problem of the overall consideration, the error back propagation gradient descent training BP neural network, particle to update the velocity and position according to their individual optimal and global optimization, make the particles more to the social optimal learning and less to its optimal learning, it can avoid the particles fall into local optimum, by using gradient information can accelerate the PSO local search ability, improve the multi beam particle swarm depth zero less trajectory information search efficiency, the realization of improved particle swarm optimization algorithm. Simulation results show that the algorithm in the initial stage of rapid convergence to the global optimal solution can be near to the global optimal solution and keep close to the trend, the algorithm has faster convergence speed and search performance in the same running time, it can improve the convergence speed of the algorithm, especially the later search efficiency.

Simulation of charge transport in ion channels and nanopores with anisotropic permittivity

PubMed Central

Mashl, R. Jay; Lee, Kyu Il; Jakobsson, Eric; Ravaioli, Umberto

2010-01-01

Ion channels are part of nature's solution for regulating biological environments. Every ion channel consists of a chain of amino acids carrying a strong and sharply varying permanent charge, folded in such a way that it creates a nanoscopic aqueous pore spanning the otherwise mostly impermeable membranes of biological cells. These naturally occurring proteins are particularly interesting to device engineers seeking to understand how such nanoscale systems realize device-like functions. Availability of high-resolution structural information from X-ray crystallography, as well as large-scale computational resources, makes it possible to conduct realistic ion channel simulations. In general, a hierarchy of simulation methodologies is needed to study different aspects of a biological system like ion channels. Biology Monte Carlo (BioMOCA), a three-dimensional coarse-grained particle ion channel simulator, offers a powerful and general approach to study ion channel permeation. BioMOCA is based on the Boltzmann Transport Monte Carlo (BTMC) and Particle-Particle-Particle-Mesh (P3M) methodologies developed at the University of Illinois at Urbana-Champaign. In this paper we briefly discuss the various approaches to simulating ion flow in channel systems that are currently being pursued by the biophysics and engineering communities, and present the effect of having anisotropic dielectric constants on ion flow through a number of nanopores with different effective diameters. PMID:20445807

Numerical evaluation of a single ellipsoid motion in Newtonian and power-law fluids

NASA Astrophysics Data System (ADS)

Férec, Julien; Ausias, Gilles; Natale, Giovanniantonio

2018-05-01

A computational model is developed for simulating the motion of a single ellipsoid suspended in a Newtonian and power-law fluid, respectively. Based on a finite element method (FEM), the approach consists in seeking solutions for the linear and angular particle velocities using a minimization algorithm, such that the net hydrodynamic force and torque acting on the ellipsoid are zero. For a Newtonian fluid subjected to a simple shear flow, the Jeffery's predictions are recovered at any aspect ratios. The motion of a single ellipsoidal fiber is found to be slightly disturbed by the shear-thinning character of the suspending fluid, when compared with the Jeffery's solutions. Surprisingly, the perturbation can be completely neglected for a particle with a large aspect ratio. Furthermore, the particle centroid is also found to translate with the same linear velocity as the undisturbed simple shear flow evaluated at particle centroid. This is confirmed by recent works based on experimental investigations and modeling approach (1-2).

Acceleration of low-energy ions at parallel shocks with a focused transport model

DOE PAGES

Zuo, Pingbing; Zhang, Ming; Rassoul, Hamid K.

2013-04-10

Here, we present a test particle simulation on the injection and acceleration of low-energy suprathermal particles by parallel shocks with a focused transport model. The focused transport equation contains all necessary physics of shock acceleration, but avoids the limitation of diffusive shock acceleration (DSA) that requires a small pitch angle anisotropy. This simulation verifies that the particles with speeds of a fraction of to a few times the shock speed can indeed be directly injected and accelerated into the DSA regime by parallel shocks. At higher energies starting from a few times the shock speed, the energy spectrum of acceleratedmore » particles is a power law with the same spectral index as the solution of standard DSA theory, although the particles are highly anisotropic in the upstream region. The intensity, however, is different from that predicted by DSA theory, indicating a different level of injection efficiency. It is found that the shock strength, the injection speed, and the intensity of an electric cross-shock potential (CSP) jump can affect the injection efficiency of the low-energy particles. A stronger shock has a higher injection efficiency. In addition, if the speed of injected particles is above a few times the shock speed, the produced power-law spectrum is consistent with the prediction of standard DSA theory in both its intensity and spectrum index with an injection efficiency of 1. CSP can increase the injection efficiency through direct particle reflection back upstream, but it has little effect on the energetic particle acceleration once the speed of injected particles is beyond a few times the shock speed. This test particle simulation proves that the focused transport theory is an extension of DSA theory with the capability of predicting the efficiency of particle injection.« less

Pentium Pro inside. 1; A treecode at 430 Gigaflops on ASCI Red

NASA Technical Reports Server (NTRS)

Warren, M. S.; Becker, D. J.; Sterling, T.; Salmon, J. K.; Goda, M. P.

1997-01-01

As an entry for the 1997 Gordon Bell performance prize, we present results from two methods of solving the gravitational N-body problem on the Intel Teraflops system at Sandia National Laboratory (ASCI Red). The first method, an O(N2) algorithm, obtained 635 Gigaflops for a 1 million particle problem on 6800 Pentium Pro processors. The second solution method, a tree-code which scales as O(N log N), sustained 170 Gigaflops over a continuous 9.4 hour period on 4096 processors, integrating the motion of 322 million mutually interacting particles in a cosmology simulation, while saving over 100 Gigabytes of raw data. Additionally, the tree-code sustained 430 Gigaflops on 6800 processors for the first 5 time-steps of that simulation. This tree-code solution is approximately 105 times more efficient than the O(N2) algorithm for this problem. As an entry for the 1997 Gordon Bell price/performance prize, we present two calculations from the disciplines of astrophysics and fluid dynamics. The simulations were performed on two 16 Pentium Pro processor Beowulf-class computers (Loki and Hyglac) constructed entirely from commodity personal computer technology, at a cost of roughly $50k each in September, 1996. The price of an equivalent system in August 1997 is less than $30. At Los Alamos, Loki performed a gravitational tree-code N-body simulation of galaxy formation using 9.75 million particles, which sustained an average of 879 Mflops over a ten day period, and produced roughly 10 Gbytes of raw data.

Methods to Prescribe Particle Motion to Minimize Quadrature Error in Meshfree Methods

NASA Astrophysics Data System (ADS)

Templeton, Jeremy; Erickson, Lindsay; Morris, Karla; Poliakoff, David

2015-11-01

Meshfree methods are an attractive approach for simulating material systems undergoing large-scale deformation, such as spray break up, free surface flows, and droplets. Particles, which can be easily moved, are used as nodes and/or quadrature points rather than a relying on a fixed mesh. Most methods move particles according to the local fluid velocity that allows for the convection terms in the Navier-Stokes equations to be easily accounted for. However, this is a trade-off against numerical accuracy as the flow can often move particles to configurations with high quadrature error, and artificial compressibility is often required to prevent particles from forming undesirable regions of high and low concentrations. In this work, we consider the other side of the trade-off: moving particles based on reducing numerical error. Methods derived from molecular dynamics show that particles can be moved to minimize a surrogate for the solution error, resulting in substantially more accurate simulations at a fixed cost. Sandia National Laboratories is a multiprogram laboratory operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

An Improved Co-evolutionary Particle Swarm Optimization for Wireless Sensor Networks with Dynamic Deployment

PubMed Central

Wang, Xue; Wang, Sheng; Ma, Jun-Jie

2007-01-01

The effectiveness of wireless sensor networks (WSNs) depends on the coverage and target detection probability provided by dynamic deployment, which is usually supported by the virtual force (VF) algorithm. However, in the VF algorithm, the virtual force exerted by stationary sensor nodes will hinder the movement of mobile sensor nodes. Particle swarm optimization (PSO) is introduced as another dynamic deployment algorithm, but in this case the computation time required is the big bottleneck. This paper proposes a dynamic deployment algorithm which is named “virtual force directed co-evolutionary particle swarm optimization” (VFCPSO), since this algorithm combines the co-evolutionary particle swarm optimization (CPSO) with the VF algorithm, whereby the CPSO uses multiple swarms to optimize different components of the solution vectors for dynamic deployment cooperatively and the velocity of each particle is updated according to not only the historical local and global optimal solutions, but also the virtual forces of sensor nodes. Simulation results demonstrate that the proposed VFCPSO is competent for dynamic deployment in WSNs and has better performance with respect to computation time and effectiveness than the VF, PSO and VFPSO algorithms.

Dynamic simulation of concentrated macromolecular solutions with screened long-range hydrodynamic interactions: Algorithm and limitations

PubMed Central

Ando, Tadashi; Chow, Edmond; Skolnick, Jeffrey

2013-01-01

Hydrodynamic interactions exert a critical effect on the dynamics of macromolecules. As the concentration of macromolecules increases, by analogy to the behavior of semidilute polymer solutions or the flow in porous media, one might expect hydrodynamic screening to occur. Hydrodynamic screening would have implications both for the understanding of macromolecular dynamics as well as practical implications for the simulation of concentrated macromolecular solutions, e.g., in cells. Stokesian dynamics (SD) is one of the most accurate methods for simulating the motions of N particles suspended in a viscous fluid at low Reynolds number, in that it considers both far-field and near-field hydrodynamic interactions. This algorithm traditionally involves an O(N3) operation to compute Brownian forces at each time step, although asymptotically faster but more complex SD methods are now available. Motivated by the idea of hydrodynamic screening, the far-field part of the hydrodynamic matrix in SD may be approximated by a diagonal matrix, which is equivalent to assuming that long range hydrodynamic interactions are completely screened. This approximation allows sparse matrix methods to be used, which can reduce the apparent computational scaling to O(N). Previously there were several simulation studies using this approximation for monodisperse suspensions. Here, we employ newly designed preconditioned iterative methods for both the computation of Brownian forces and the solution of linear systems, and consider the validity of this approximation in polydisperse suspensions. We evaluate the accuracy of the diagonal approximation method using an intracellular-like suspension. The diffusivities of particles obtained with this approximation are close to those with the original method. However, this approximation underestimates intermolecular correlated motions, which is a trade-off between accuracy and computing efficiency. The new method makes it possible to perform large-scale and long-time simulation with an approximate accounting of hydrodynamic interactions. PMID:24089734

Exergy optimization in a steady moving bed heat exchanger.

PubMed

Soria-Verdugo, A; Almendros-Ibáñez, J A; Ruiz-Rivas, U; Santana, D

2009-04-01

This work provides an energy and exergy optimization analysis of a moving bed heat exchanger (MBHE). The exchanger is studied as a cross-flow heat exchanger where one of the phases is a moving granular medium. The optimal MBHE dimensions and the optimal particle diameter are obtained for a range of incoming fluid flow rates. The analyses are carried out over operation data of the exchanger obtained in two ways: a numerical simulation of the steady-state problem and an analytical solution of the simplified equations, neglecting the conduction terms. The numerical simulation considers, for the solid, the convection heat transfer to the fluid and the diffusion term in both directions, and for the fluid only the convection heat transfer to the solid. The results are compared with a well-known analytical solution (neglecting conduction effects) for the temperature distribution in the exchanger. Next, the analytical solution is used to derive an expression for the exergy destruction. The optimal length of the MBHE depends mainly on the flow rate and does not depend on particle diameter unless they become very small (thus increasing sharply the pressure drop). The exergy optimal length is always smaller than the thermal one, although the difference is itself small.

Rare event simulation in radiation transport

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kollman, Craig

1993-10-01

This dissertation studies methods for estimating extremely small probabilities by Monte Carlo simulation. Problems in radiation transport typically involve estimating very rare events or the expected value of a random variable which is with overwhelming probability equal to zero. These problems often have high dimensional state spaces and irregular geometries so that analytic solutions are not possible. Monte Carlo simulation must be used to estimate the radiation dosage being transported to a particular location. If the area is well shielded the probability of any one particular particle getting through is very small. Because of the large number of particles involved,more » even a tiny fraction penetrating the shield may represent an unacceptable level of radiation. It therefore becomes critical to be able to accurately estimate this extremely small probability. Importance sampling is a well known technique for improving the efficiency of rare event calculations. Here, a new set of probabilities is used in the simulation runs. The results are multiple by the likelihood ratio between the true and simulated probabilities so as to keep the estimator unbiased. The variance of the resulting estimator is very sensitive to which new set of transition probabilities are chosen. It is shown that a zero variance estimator does exist, but that its computation requires exact knowledge of the solution. A simple random walk with an associated killing model for the scatter of neutrons is introduced. Large deviation results for optimal importance sampling in random walks are extended to the case where killing is present. An adaptive ``learning`` algorithm for implementing importance sampling is given for more general Markov chain models of neutron scatter. For finite state spaces this algorithm is shown to give with probability one, a sequence of estimates converging exponentially fast to the true solution.« less

Numerical Simulation of Droplet Breakup and Collision in the Solution Precursor Plasma Spraying

NASA Astrophysics Data System (ADS)

Shan, Y.; Coyle, T. W.; Mostaghimi, J.

2007-12-01

Finely structured ceramic coatings can be obtained by solution precursor plasma spraying. The final structure of the coating highly depends on the droplet size and velocity distribution at the injection, the evolution of the spray in the jet, and droplet breakup and collision within the spray. This article describes a 3D model to simulate the transport phenomena and the trajectory and heating of the solution spray in the process. O’Rourke’s droplet collision model is used to take into account the influence of droplet collision. The influence of droplet breakup is also considered by implementing TAB droplet breakup models into the plasma jet model. The effects of droplet collisions and breakup on the droplet size, velocity, and temperature distribution of the solution spray are investigated. The results indicate that droplet breakup and collision play an important role in determining the final particle size and velocity distributions on the substrate.

a Comparison of Simulated Annealing, Genetic Algorithm and Particle Swarm Optimization in Optimal First-Order Design of Indoor Tls Networks

NASA Astrophysics Data System (ADS)

Jia, F.; Lichti, D.

2017-09-01

The optimal network design problem has been well addressed in geodesy and photogrammetry but has not received the same attention for terrestrial laser scanner (TLS) networks. The goal of this research is to develop a complete design system that can automatically provide an optimal plan for high-accuracy, large-volume scanning networks. The aim in this paper is to use three heuristic optimization methods, simulated annealing (SA), genetic algorithm (GA) and particle swarm optimization (PSO), to solve the first-order design (FOD) problem for a small-volume indoor network and make a comparison of their performances. The room is simplified as discretized wall segments and possible viewpoints. Each possible viewpoint is evaluated with a score table representing the wall segments visible from each viewpoint based on scanning geometry constraints. The goal is to find a minimum number of viewpoints that can obtain complete coverage of all wall segments with a minimal sum of incidence angles. The different methods have been implemented and compared in terms of the quality of the solutions, runtime and repeatability. The experiment environment was simulated from a room located on University of Calgary campus where multiple scans are required due to occlusions from interior walls. The results obtained in this research show that PSO and GA provide similar solutions while SA doesn't guarantee an optimal solution within limited iterations. Overall, GA is considered as the best choice for this problem based on its capability of providing an optimal solution and fewer parameters to tune.

Simulation of hydrodynamics and solute transport in the Pamlico River estuary, North Carolina

USGS Publications Warehouse

Bales, Jerad; Robbins, Jeanne C.

1995-01-01

An investigation was conducted to characterize flow, circulation, and solute transport in the Pamlico River estuary, North Carolina. The study included a detailed field-measurement program and the calibration, validation, and application of a physically realistic numerical model of hydro- dynamics and transport. Water level, salinity, water temperature, wind speed and direction, and current data were collected during March 1988 through September 1992, and were used to characterize physical conditions in the estuary. Data from pre- existing streamflow gaging stations and meteoro- logical stations were also used. A two-dimensional vertically averaged hydrodynamic and solute transport model was applied to the 48-kilometer study reach. The model domain was discretized into 5,620 separate 200- by 200-meter computational cells. Model calibration was achieved through adjustment of parameters for June 14-30, 1991. Data from selected periods in 1989 and 1991 were used for model validation. Water levels used for model calibration and validation ranged from -0.052 to 0.698 meter; salinities ranged from 0.1 to 13.1 parts per thousand; and wind speeds ranged from calm to 22 meters per second. The model was tested for stratified and unstratified conditions. Simulated and observed data were used to evaluate model performance. The calibrated model was applied for selected periods in 1989 and 1991. Instantaneous flows were simulated at each boundary and at mid- estuary. Circulation patterns were characterized using vector plots, particle tracking, and solute transport. Particle tracks showed that materials released at mid-estuary may remain in the system for 25 days or longer.

Multiscale modeling of interfacial flow in particle-solidification front dynamics

NASA Astrophysics Data System (ADS)

Garvin, Justin

2005-11-01

Particle-solidification front interactions are important in many applications, such as metal-matrix composite manufacture, frost heaving in soils and cryopreservation. The typical length scale of the particles and the solidification fronts are of the order of microns. However, the force of interaction between the particle and the front typically arises when the gap between them is of the order of tens of nanometers. Thus, a multiscale approach is necessary to analyze particle-front interactions. Solving the Navier-Stokes equations to simulate the dynamics by including the nano-scale gap between the particle and the front would be impossible. Therefore, the microscale dynamics is solved using a level-set based Eulerian technique, while an embedded model is developed for solution in the nano-scale (but continuum) gap region. The embedded model takes the form of a lubrication equation with disjoining pressure acting as a body force and is coupled to the outer solution. A particle is pushed by the front when the disjoining pressure is balanced by the viscous drag. The results obtained show that this balance can only occur when the thermal conductivity ratio of the particle to the melt is less than 1.0. The velocity of the front at which the particle pushing/engulfment transition occurs is predicted. In addition, this novel method allows for an in-depth analysis of the flow physics that cause particle pushing/engulfment.

Results from the OH-PT model: a Kinetic-MHD Model of the Outer Heliosphere within SWMF

NASA Astrophysics Data System (ADS)

Michael, A.; Opher, M.; Tenishev, V.; Borovikov, D.; Toth, G.

2017-12-01

We present an update of the OH-PT model, a kinetic-MHD model of the outer heliosphere. The OH-PT model couples the Outer Heliosphere (OH) and Particle Tracker (PT) components within the Space Weather Modeling Framework (SWMF). The OH component utilizes the Block-Adaptive Tree Solarwind Roe-type Upwind Scheme (BATS-R-US) MHD code, a highly parallel, 3D, and block-adaptive solver. As a stand-alone model, the OH component solves the ideal MHD equations for the plasma and a separate set of Euler's equations for the different populations of neutral atoms. The neutrals and plasma in the outer heliosphere are coupled through charge-exchange. While this provides an accurate solution for the plasma, it is an inaccurate description of the neutrals. The charge-exchange mean free path is on the order of the size of the heliosphere; therefore the neutrals cannot be described as a fluid. The PT component is based on the Adaptive Mesh Particle Simulator (AMPS) model, a 3D, direct simulation Monte Carlo model that solves the Boltzmann equation for the motion and interaction of multi-species plasma and is used to model the neutral distribution functions throughout the domain. The charge-exchange process occurs within AMPS, which handles each event on a particle-by-particle basis and calculates the resulting source terms to the MHD equations. The OH-PT model combines the MHD solution for the plasma with the kinetic solution for the neutrals to form a self-consistent model of the heliosphere. In this work, we present verification and validation of the model as well as demonstrate the codes capabilities. Furthermore we provide a comparison of the OH-PT model to our multi-fluid approximation and detail the differences between the models in both the plasma solution and neutral distribution functions.

Confined active Brownian particles: theoretical description of propulsion-induced accumulation

NASA Astrophysics Data System (ADS)

Das, Shibananda; Gompper, Gerhard; Winkler, Roland G.

2018-01-01

The stationary-state distribution function of confined active Brownian particles (ABPs) is analyzed by computer simulations and analytical calculations. We consider a radial harmonic as well as an anharmonic confinement potential. In the simulations, the ABP is propelled with a prescribed velocity along a body-fixed direction, which is changing in a diffusive manner. For the analytical approach, the Cartesian components of the propulsion velocity are assumed to change independently; active Ornstein-Uhlenbeck particle (AOUP). This results in very different velocity distribution functions. The analytical solution of the Fokker-Planck equation for an AOUP in a harmonic potential is presented and a conditional distribution function is provided for the radial particle distribution at a given magnitude of the propulsion velocity. This conditional probability distribution facilitates the description of the coupling of the spatial coordinate and propulsion, which yields activity-induced accumulation of particles. For the anharmonic potential, a probability distribution function is derived within the unified colored noise approximation. The comparison of the simulation results with theoretical predictions yields good agreement for large rotational diffusion coefficients, e.g. due to tumbling, even for large propulsion velocities (Péclet numbers). However, we find significant deviations already for moderate Péclet number, when the rotational diffusion coefficient is on the order of the thermal one.

DYNAMICS OF SOLIDS IN THE MIDPLANE OF PROTOPLANETARY DISKS: IMPLICATIONS FOR PLANETESIMAL FORMATION

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bai Xuening; Stone, James M., E-mail: xbai@astro.princeton.ed, E-mail: jstone@astro.princeton.ed

2010-10-20

We present local two-dimensional and three-dimensional hybrid numerical simulations of particles and gas in the midplane of protoplanetary disks (PPDs) using the Athena code. The particles are coupled to gas aerodynamically, with particle-to-gas feedback included. Magnetorotational turbulence is ignored as an approximation for the dead zone of PPDs, and we ignore particle self-gravity to study the precursor of planetesimal formation. Our simulations include a wide size distribution of particles, ranging from strongly coupled particles with dimensionless stopping time {tau}{sub s} {identical_to} {Omega}t{sub stop} = 10{sup -4} (where {Omega} is the orbital frequency, t{sub stop} is the particle friction time) tomore » marginally coupled ones with {tau}{sub s} = 1, and a wide range of solid abundances. Our main results are as follows. (1) Particles with {tau}{sub s} {approx}> 10{sup -2} actively participate in the streaming instability (SI), generate turbulence, and maintain the height of the particle layer before Kelvin-Helmholtz instability is triggered. (2) Strong particle clumping as a consequence of the SI occurs when a substantial fraction of the solids are large ({tau}{sub s} {approx}> 10{sup -2}) and when height-integrated solid-to-gas mass ratio Z is super-solar. We construct a toy model to offer an explanation. (3) The radial drift velocity is reduced relative to the conventional Nakagawa-Sekiya-Hayashi (NSH) model, especially at high Z. Small particles may drift outward. We derive a generalized NSH equilibrium solution for multiple particle species which fits our results very well. (4) Collision velocity between particles with {tau}{sub s} {approx}> 10{sup -2} is dominated by differential radial drift, and is strongly reduced at larger Z. This is also captured by the multi-species NSH solution. Various implications for planetesimal formation are discussed. In particular, we show that there exist two positive feedback loops with respect to the enrichment of local disk solid abundance and grain growth. All these effects promote planetesimal formation.« less

Three-dimensional implementation of the Low Diffusion method for continuum flow simulations

NASA Astrophysics Data System (ADS)

Mirza, A.; Nizenkov, P.; Pfeiffer, M.; Fasoulas, S.

2017-11-01

Concepts of a particle-based continuum method have existed for many years. The ultimate goal is to couple such a method with the Direct Simulation Monte Carlo (DSMC) in order to bridge the gap of numerical tools in the treatment of the transitional flow regime between near-equilibrium and rarefied gas flows. For this purpose, the Low Diffusion (LD) method, introduced first by Burt and Boyd, offers a promising solution. In this paper, the LD method is revisited and the implementation in a modern particle solver named PICLas is given. The modifications of the LD routines enable three-dimensional continuum flow simulations. The implementation is successfully verified through a series of test cases: simple stationary shock, oblique shock simulation and thermal Couette flow. Additionally, the capability of this method is demonstrated by the simulation of a hypersonic nitrogen flow around a 70°-blunted cone. Overall results are in very good agreement with experimental data. Finally, the scalability of PICLas using LD on a high performance cluster is presented.

AP-Cloud: Adaptive particle-in-cloud method for optimal solutions to Vlasov–Poisson equation

DOE PAGES

Wang, Xingyu; Samulyak, Roman; Jiao, Xiangmin; ...

2016-04-19

We propose a new adaptive Particle-in-Cloud (AP-Cloud) method for obtaining optimal numerical solutions to the Vlasov–Poisson equation. Unlike the traditional particle-in-cell (PIC) method, which is commonly used for solving this problem, the AP-Cloud adaptively selects computational nodes or particles to deliver higher accuracy and efficiency when the particle distribution is highly non-uniform. Unlike other adaptive techniques for PIC, our method balances the errors in PDE discretization and Monte Carlo integration, and discretizes the differential operators using a generalized finite difference (GFD) method based on a weighted least square formulation. As a result, AP-Cloud is independent of the geometric shapes ofmore » computational domains and is free of artificial parameters. Efficient and robust implementation is achieved through an octree data structure with 2:1 balance. We analyze the accuracy and convergence order of AP-Cloud theoretically, and verify the method using an electrostatic problem of a particle beam with halo. Here, simulation results show that the AP-Cloud method is substantially more accurate and faster than the traditional PIC, and it is free of artificial forces that are typical for some adaptive PIC techniques.« less

AP-Cloud: Adaptive Particle-in-Cloud method for optimal solutions to Vlasov–Poisson equation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Xingyu; Samulyak, Roman, E-mail: roman.samulyak@stonybrook.edu; Computational Science Initiative, Brookhaven National Laboratory, Upton, NY 11973

We propose a new adaptive Particle-in-Cloud (AP-Cloud) method for obtaining optimal numerical solutions to the Vlasov–Poisson equation. Unlike the traditional particle-in-cell (PIC) method, which is commonly used for solving this problem, the AP-Cloud adaptively selects computational nodes or particles to deliver higher accuracy and efficiency when the particle distribution is highly non-uniform. Unlike other adaptive techniques for PIC, our method balances the errors in PDE discretization and Monte Carlo integration, and discretizes the differential operators using a generalized finite difference (GFD) method based on a weighted least square formulation. As a result, AP-Cloud is independent of the geometric shapes ofmore » computational domains and is free of artificial parameters. Efficient and robust implementation is achieved through an octree data structure with 2:1 balance. We analyze the accuracy and convergence order of AP-Cloud theoretically, and verify the method using an electrostatic problem of a particle beam with halo. Simulation results show that the AP-Cloud method is substantially more accurate and faster than the traditional PIC, and it is free of artificial forces that are typical for some adaptive PIC techniques.« less

AP-Cloud: Adaptive particle-in-cloud method for optimal solutions to Vlasov–Poisson equation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Xingyu; Samulyak, Roman; Jiao, Xiangmin

We propose a new adaptive Particle-in-Cloud (AP-Cloud) method for obtaining optimal numerical solutions to the Vlasov–Poisson equation. Unlike the traditional particle-in-cell (PIC) method, which is commonly used for solving this problem, the AP-Cloud adaptively selects computational nodes or particles to deliver higher accuracy and efficiency when the particle distribution is highly non-uniform. Unlike other adaptive techniques for PIC, our method balances the errors in PDE discretization and Monte Carlo integration, and discretizes the differential operators using a generalized finite difference (GFD) method based on a weighted least square formulation. As a result, AP-Cloud is independent of the geometric shapes ofmore » computational domains and is free of artificial parameters. Efficient and robust implementation is achieved through an octree data structure with 2:1 balance. We analyze the accuracy and convergence order of AP-Cloud theoretically, and verify the method using an electrostatic problem of a particle beam with halo. Here, simulation results show that the AP-Cloud method is substantially more accurate and faster than the traditional PIC, and it is free of artificial forces that are typical for some adaptive PIC techniques.« less

Osmosis and thermodynamics explained by solute blocking.

PubMed

Nelson, Peter Hugo

2017-01-01

A solute-blocking model is presented that provides a kinetic explanation of osmosis and ideal solution thermodynamics. It validates a diffusive model of osmosis that is distinct from the traditional convective flow model of osmosis. Osmotic equilibrium occurs when the fraction of water molecules in solution matches the fraction of pure water molecules that have enough energy to overcome the pressure difference. Solute-blocking also provides a kinetic explanation for why Raoult's law and the other colligative properties depend on the mole fraction (but not the size) of the solute particles, resulting in a novel kinetic explanation for the entropy of mixing and chemical potential of ideal solutions. Some of its novel predictions have been confirmed; others can be tested experimentally or by simulation.

Osmosis and thermodynamics explained by solute blocking

PubMed Central

Nelson, Peter Hugo

2016-01-01

A solute-blocking model is presented that provides a kinetic explanation of osmosis and ideal solution thermodynamics. It validates a diffusive model of osmosis that is distinct from the traditional convective flow model of osmosis. Osmotic equilibrium occurs when the fraction of water molecules in solution matches the fraction of pure water molecules that have enough energy to overcome the pressure difference. Solute-blocking also provides a kinetic explanation for why Raoult’s law and the other colligative properties depend on the mole fraction (but not the size) of the solute particles, resulting in a novel kinetic explanation for the entropy of mixing and chemical potential of ideal solutions. Some of its novel predictions have been confirmed, others can be tested experimentally or by simulation. PMID:27225298

A one-dimensional sectional model to simulate multicomponent aerosol dynamics in the marine boundary layer 3. Numerical methods and comparisons with exact solutions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gelbard, F.; Fitzgerald, J.W.; Hoppel, W.A.

1998-07-01

We present the theoretical framework and computational methods that were used by {ital Fitzgerald} {ital et al.} [this issue (a), (b)] describing a one-dimensional sectional model to simulate multicomponent aerosol dynamics in the marine boundary layer. The concepts and limitations of modeling spatially varying multicomponent aerosols are elucidated. New numerical sectional techniques are presented for simulating multicomponent aerosol growth, settling, and eddy transport, coupled to time-dependent and spatially varying condensing vapor concentrations. Comparisons are presented with new exact solutions for settling and particle growth by simultaneous dynamic condensation of one vapor and by instantaneous equilibration with a spatially varying secondmore » vapor. {copyright} 1998 American Geophysical Union« less

Hydrodynamically Coupled Brownian Dynamics: A coarse-grain particle-based Brownian dynamics technique with hydrodynamic interactions for modeling self-developing flow of polymer solutions

NASA Astrophysics Data System (ADS)

Ahuja, V. R.; van der Gucht, J.; Briels, W. J.

2018-01-01

We present a novel coarse-grain particle-based simulation technique for modeling self-developing flow of dilute and semi-dilute polymer solutions. The central idea in this paper is the two-way coupling between a mesoscopic polymer model and a phenomenological fluid model. As our polymer model, we choose Responsive Particle Dynamics (RaPiD), a Brownian dynamics method, which formulates the so-called "conservative" and "transient" pair-potentials through which the polymers interact besides experiencing random forces in accordance with the fluctuation dissipation theorem. In addition to these interactions, our polymer blobs are also influenced by the background solvent velocity field, which we calculate by solving the Navier-Stokes equation discretized on a moving grid of fluid blobs using the Smoothed Particle Hydrodynamics (SPH) technique. While the polymers experience this frictional force opposing their motion relative to the background flow field, our fluid blobs also in turn are influenced by the motion of the polymers through an interaction term. This makes our technique a two-way coupling algorithm. We have constructed this interaction term in such a way that momentum is conserved locally, thereby preserving long range hydrodynamics. Furthermore, we have derived pairwise fluctuation terms for the velocities of the fluid blobs using the Fokker-Planck equation, which have been alternatively derived using the General Equation for the Non-Equilibrium Reversible-Irreversible Coupling (GENERIC) approach in Smoothed Dissipative Particle Dynamics (SDPD) literature. These velocity fluctuations for the fluid may be incorporated into the velocity updates for our fluid blobs to obtain a thermodynamically consistent distribution of velocities. In cases where these fluctuations are insignificant, however, these additional terms may well be dropped out as they are in a standard SPH simulation. We have applied our technique to study the rheology of two different concentrations of our model linear polymer solutions. The results show that the polymers and the fluid are coupled very well with each other, showing no lag between their velocities. Furthermore, our results show non-Newtonian shear thinning and the characteristic flattening of the Poiseuille flow profile typically observed for polymer solutions.

Hydrodynamically Coupled Brownian Dynamics: A coarse-grain particle-based Brownian dynamics technique with hydrodynamic interactions for modeling self-developing flow of polymer solutions.

PubMed

Ahuja, V R; van der Gucht, J; Briels, W J

2018-01-21

We present a novel coarse-grain particle-based simulation technique for modeling self-developing flow of dilute and semi-dilute polymer solutions. The central idea in this paper is the two-way coupling between a mesoscopic polymer model and a phenomenological fluid model. As our polymer model, we choose Responsive Particle Dynamics (RaPiD), a Brownian dynamics method, which formulates the so-called "conservative" and "transient" pair-potentials through which the polymers interact besides experiencing random forces in accordance with the fluctuation dissipation theorem. In addition to these interactions, our polymer blobs are also influenced by the background solvent velocity field, which we calculate by solving the Navier-Stokes equation discretized on a moving grid of fluid blobs using the Smoothed Particle Hydrodynamics (SPH) technique. While the polymers experience this frictional force opposing their motion relative to the background flow field, our fluid blobs also in turn are influenced by the motion of the polymers through an interaction term. This makes our technique a two-way coupling algorithm. We have constructed this interaction term in such a way that momentum is conserved locally, thereby preserving long range hydrodynamics. Furthermore, we have derived pairwise fluctuation terms for the velocities of the fluid blobs using the Fokker-Planck equation, which have been alternatively derived using the General Equation for the Non-Equilibrium Reversible-Irreversible Coupling (GENERIC) approach in Smoothed Dissipative Particle Dynamics (SDPD) literature. These velocity fluctuations for the fluid may be incorporated into the velocity updates for our fluid blobs to obtain a thermodynamically consistent distribution of velocities. In cases where these fluctuations are insignificant, however, these additional terms may well be dropped out as they are in a standard SPH simulation. We have applied our technique to study the rheology of two different concentrations of our model linear polymer solutions. The results show that the polymers and the fluid are coupled very well with each other, showing no lag between their velocities. Furthermore, our results show non-Newtonian shear thinning and the characteristic flattening of the Poiseuille flow profile typically observed for polymer solutions.

A novel coupling of noise reduction algorithms for particle flow simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zimoń, M.J., E-mail: malgorzata.zimon@stfc.ac.uk; James Weir Fluids Lab, Mechanical and Aerospace Engineering Department, The University of Strathclyde, Glasgow G1 1XJ; Reese, J.M.

2016-09-15

Proper orthogonal decomposition (POD) and its extension based on time-windows have been shown to greatly improve the effectiveness of recovering smooth ensemble solutions from noisy particle data. However, to successfully de-noise any molecular system, a large number of measurements still need to be provided. In order to achieve a better efficiency in processing time-dependent fields, we have combined POD with a well-established signal processing technique, wavelet-based thresholding. In this novel hybrid procedure, the wavelet filtering is applied within the POD domain and referred to as WAVinPOD. The algorithm exhibits promising results when applied to both synthetically generated signals and particlemore » data. In this work, the simulations compare the performance of our new approach with standard POD or wavelet analysis in extracting smooth profiles from noisy velocity and density fields. Numerical examples include molecular dynamics and dissipative particle dynamics simulations of unsteady force- and shear-driven liquid flows, as well as phase separation phenomenon. Simulation results confirm that WAVinPOD preserves the dimensionality reduction obtained using POD, while improving its filtering properties through the sparse representation of data in wavelet basis. This paper shows that WAVinPOD outperforms the other estimators for both synthetically generated signals and particle-based measurements, achieving a higher signal-to-noise ratio from a smaller number of samples. The new filtering methodology offers significant computational savings, particularly for multi-scale applications seeking to couple continuum informations with atomistic models. It is the first time that a rigorous analysis has compared de-noising techniques for particle-based fluid simulations.« less

Smoothed particle hydrodynamics method for evaporating multiphase flows.

PubMed

Yang, Xiufeng; Kong, Song-Charng

2017-09-01

The smoothed particle hydrodynamics (SPH) method has been increasingly used for simulating fluid flows; however, its ability to simulate evaporating flow requires significant improvements. This paper proposes an SPH method for evaporating multiphase flows. The present SPH method can simulate the heat and mass transfers across the liquid-gas interfaces. The conservation equations of mass, momentum, and energy were reformulated based on SPH, then were used to govern the fluid flow and heat transfer in both the liquid and gas phases. The continuity equation of the vapor species was employed to simulate the vapor mass fraction in the gas phase. The vapor mass fraction at the interface was predicted by the Clausius-Clapeyron correlation. An evaporation rate was derived to predict the mass transfer from the liquid phase to the gas phase at the interface. Because of the mass transfer across the liquid-gas interface, the mass of an SPH particle was allowed to change. Alternative particle splitting and merging techniques were developed to avoid large mass difference between SPH particles of the same phase. The proposed method was tested by simulating three problems, including the Stefan problem, evaporation of a static drop, and evaporation of a drop impacting a hot surface. For the Stefan problem, the SPH results of the evaporation rate at the interface agreed well with the analytical solution. For drop evaporation, the SPH result was compared with the result predicted by a level-set method from the literature. In the case of drop impact on a hot surface, the evolution of the shape of the drop, temperature, and vapor mass fraction were predicted.

Nonequilibrium flows with smooth particle applied mechanics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kum, Oyeon

1995-07-01

Smooth particle methods are relatively new methods for simulating solid and fluid flows through they have a 20-year history of solving complex hydrodynamic problems in astrophysics, such as colliding planets and stars, for which correct answers are unknown. The results presented in this thesis evaluate the adaptability or fitness of the method for typical hydrocode production problems. For finite hydrodynamic systems, boundary conditions are important. A reflective boundary condition with image particles is a good way to prevent a density anomaly at the boundary and to keep the fluxes continuous there. Boundary values of temperature and velocity can be separatelymore » controlled. The gradient algorithm, based on differentiating the smooth particle expression for (uρ) and (Tρ), does not show numerical instabilities for the stress tensor and heat flux vector quantities which require second derivatives in space when Fourier`s heat-flow law and Newton`s viscous force law are used. Smooth particle methods show an interesting parallel linking to them to molecular dynamics. For the inviscid Euler equation, with an isentropic ideal gas equation of state, the smooth particle algorithm generates trajectories isomorphic to those generated by molecular dynamics. The shear moduli were evaluated based on molecular dynamics calculations for the three weighting functions, B spline, Lucy, and Cusp functions. The accuracy and applicability of the methods were estimated by comparing a set of smooth particle Rayleigh-Benard problems, all in the laminar regime, to corresponding highly-accurate grid-based numerical solutions of continuum equations. Both transient and stationary smooth particle solutions reproduce the grid-based data with velocity errors on the order of 5%. The smooth particle method still provides robust solutions at high Rayleigh number where grid-based methods fails.« less

A new PIC noise reduction technique

NASA Astrophysics Data System (ADS)

Barnes, D. C.

2014-10-01

Numerical solution of the Vlasov equation is considered in a general situation in which there is an underlying static solution (equilibrium). There are no further assumptions about dimensionality, smallenss of orbits, or disparate time scales. The semi-characteristic (SC) method for Vlasov solution is described. The usual characteristics of the equation, which are the single particle orbits, are modified in such a way that the equilibrium phase-space flow is removed. In this way, the shot noise introduced by the usual discrete particle representation of the equilibrium is static in time and can be removed completely by subtraction. An almost exact algorithm for this is based on the observation that a (infinitesimal or) discrete time step of any equilibrium MC realization is again a realization of the equilibrium, building up strings of associated simulation particles. In this way, the only added discretization error arises from the need to extrapolate backward in time the chain end points one dt using a canonical transformation. Previously developed energy-conserving time-implicit methods are applied without modification. 1D ES examples of Landau damping and velocity-space instability are given to illustrate the method.

Statistical benchmark for BosonSampling

NASA Astrophysics Data System (ADS)

Walschaers, Mattia; Kuipers, Jack; Urbina, Juan-Diego; Mayer, Klaus; Tichy, Malte Christopher; Richter, Klaus; Buchleitner, Andreas

2016-03-01

Boson samplers—set-ups that generate complex many-particle output states through the transmission of elementary many-particle input states across a multitude of mutually coupled modes—promise the efficient quantum simulation of a classically intractable computational task, and challenge the extended Church-Turing thesis, one of the fundamental dogmas of computer science. However, as in all experimental quantum simulations of truly complex systems, one crucial problem remains: how to certify that a given experimental measurement record unambiguously results from enforcing the claimed dynamics, on bosons, fermions or distinguishable particles? Here we offer a statistical solution to the certification problem, identifying an unambiguous statistical signature of many-body quantum interference upon transmission across a multimode, random scattering device. We show that statistical analysis of only partial information on the output state allows to characterise the imparted dynamics through particle type-specific features of the emerging interference patterns. The relevant statistical quantifiers are classically computable, define a falsifiable benchmark for BosonSampling, and reveal distinctive features of many-particle quantum dynamics, which go much beyond mere bunching or anti-bunching effects.

Water uptake coefficients and deliquescence of NaCl nanoparticles at atmospheric relative humidities from molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Bahadur, Ranjit; Russell, Lynn M.

2008-09-01

Deliquescence properties of sodium chloride are size dependent for particles smaller than 100 nm. Molecular dynamics (MD) simulations are used to determine deliquescence relative humidity (DRH) for particles in this size range by modeling idealized particles in contact with humid air. Constant humidity conditions are simulated by inclusion of a liquid reservoir of NaCl solution in contact with the vapor phase, which acts as a source of water molecules as uptake by the nanoparticle proceeds. DRH is bounded between the minimum humidity at which sustained water accumulation is observed at the particle surface and the maximum humidity at which water accumulation is not observed. Complete formation of a liquid layer is not observed due to computational limitations. The DRH determined increases with decreasing particle diameter, rising to between 91% and 93% for a 2.2 nm particle and between 81% and 85% for an 11 nm particle, higher than the 75% expected for particles larger than 100 nm. The simulated size dependence of DRH agrees well with predictions from bulk thermodynamic models and appears to converge with measurements for sizes larger than 10 nm. Complete deliquescence of nanoparticles in the 2-11 nm size range requires between 1 and 100 μs, exceeding the available computational resources for this study. Water uptake coefficients are near 0.1 with a negligible contribution from diffusion effects. Planar uptake coefficients decrease from 0.41 to 0.09 with increasing fractional water coverage from 0.002 to 1, showing a linear dependence on the logarithm of the coverage fraction with a slope of -0.08+/-0.01 (representing the effect of solvation). Particle uptake coefficients increase from 0.13 at 11 nm to 0.65 at 2.2 nm, showing a linear dependence on the logarithm of the edge fraction (which is a function of diameter) with a slope of 0.74+/-0.04 (representing larger edge effects in smaller particles).

Atomistic Molecular Dynamics Simulations of Charged Latex Particle Surfaces in Aqueous Solution.

PubMed

Li, Zifeng; Van Dyk, Antony K; Fitzwater, Susan J; Fichthorn, Kristen A; Milner, Scott T

2016-01-19

Charged particles in aqueous suspension form an electrical double layer at their surfaces, which plays a key role in suspension properties. For example, binder particles in latex paint remain suspended in the can because of repulsive forces between overlapping double layers. Existing models of the double layer assume sharp interfaces bearing fixed uniform charge, and so cannot describe aqueous binder particle surfaces, which are soft and diffuse, and bear mobile charge from ionic surfactants as well as grafted multivalent oligomers. To treat this industrially important system, we use atomistic molecular dynamics simulations to investigate a structurally realistic model of commercial binder particle surfaces, informed by extensive characterization of particle synthesis and surface properties. We determine the interfacial profiles of polymer, water, bound and free ions, from which the charge density and electrostatic potential can be calculated. We extend the traditional definitions of the inner and outer Helmholtz planes to our diffuse interfaces. Beyond the Stern layer, the simulated electrostatic potential is well described by the Poisson-Boltzmann equation. The potential at the outer Helmholtz plane compares well to the experimental zeta potential. We compare particle surfaces bearing two types of charge groups, ionic surfactant and multivalent oligomers, with and without added salt. Although the bare charge density of a surface bearing multivalent oligomers is much higher than that of a surfactant-bearing surface at realistic coverage, greater counterion condensation leads to similar zeta potentials for the two systems.

Multi-scale calculation based on dual domain material point method combined with molecular dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dhakal, Tilak Raj

This dissertation combines the dual domain material point method (DDMP) with molecular dynamics (MD) in an attempt to create a multi-scale numerical method to simulate materials undergoing large deformations with high strain rates. In these types of problems, the material is often in a thermodynamically non-equilibrium state, and conventional constitutive relations are often not available. In this method, the closure quantities, such as stress, at each material point are calculated from a MD simulation of a group of atoms surrounding the material point. Rather than restricting the multi-scale simulation in a small spatial region, such as phase interfaces, or crackmore » tips, this multi-scale method can be used to consider non-equilibrium thermodynamic e ects in a macroscopic domain. This method takes advantage that the material points only communicate with mesh nodes, not among themselves; therefore MD simulations for material points can be performed independently in parallel. First, using a one-dimensional shock problem as an example, the numerical properties of the original material point method (MPM), the generalized interpolation material point (GIMP) method, the convected particle domain interpolation (CPDI) method, and the DDMP method are investigated. Among these methods, only the DDMP method converges as the number of particles increases, but the large number of particles needed for convergence makes the method very expensive especially in our multi-scale method where we calculate stress in each material point using MD simulation. To improve DDMP, the sub-point method is introduced in this dissertation, which provides high quality numerical solutions with a very small number of particles. The multi-scale method based on DDMP with sub-points is successfully implemented for a one dimensional problem of shock wave propagation in a cerium crystal. The MD simulation to calculate stress in each material point is performed in GPU using CUDA to accelerate the computation. The numerical properties of the multiscale method are investigated as well as the results from this multi-scale calculation are compared of particles needed for convergence makes the method very expensive especially in our multi-scale method where we calculate stress in each material point using MD simulation. To improve DDMP, the sub-point method is introduced in this dissertation, which provides high quality numerical solutions with a very small number of particles. The multi-scale method based on DDMP with sub-points is successfully implemented for a one dimensional problem of shock wave propagation in a cerium crystal. The MD simulation to calculate stress in each material point is performed in GPU using CUDA to accelerate the computation. The numerical properties of the multiscale method are investigated as well as the results from this multi-scale calculation are compared with direct MD simulation results to demonstrate the feasibility of the method. Also, the multi-scale method is applied for a two dimensional problem of jet formation around copper notch under a strong impact.« less

Cirrus Parcel Model Comparison Project. Phase 1; The Critical Components to Simulate Cirrus Initiation Explicitly

NASA Technical Reports Server (NTRS)

Lin, Ruei-Fong; Starr, David OC; DeMott, Paul J.; Cotton, Richard; Sassen, Kenneth; Jensen, Eric; Einaudi, Franco (Technical Monitor)

2001-01-01

The Cirrus Parcel Model Comparison Project, a project of the GCSS (GEWEX Cloud System Studies) Working Group on Cirrus Cloud Systems, involves the systematic comparison of current models of ice crystal nucleation and growth for specified, typical, cirrus cloud environments. In Phase I of the project reported here, simulated cirrus cloud microphysical properties are compared for situations of "warm" (40 C) and "cold" (-60 C) cirrus, both subject to updrafts of 4, 20 and 100 centimeters per second. Five models participated. The various models employ explicit microphysical schemes wherein the size distribution of each class of particles (aerosols and ice crystals) is resolved into bins or treated separately. Simulations are made including both the homogeneous and heterogeneous ice nucleation mechanisms. A single initial aerosol population of sulfuric acid particles is prescribed for all simulations. To isolate the treatment of the homogeneous freezing (of haze droplets) nucleation process, the heterogeneous nucleation mechanism is disabled for a second parallel set of simulations. Qualitative agreement is found for the homogeneous-nucleation- only simulations, e.g., the number density of nucleated ice crystals increases with the strength of the prescribed updraft. However, significant quantitative differences are found. Detailed analysis reveals that the homogeneous nucleation rate, haze particle solution concentration, and water vapor uptake rate by ice crystal growth (particularly as controlled by the deposition coefficient) are critical components that lead to differences in predicted microphysics. Systematic bias exists between results based on a modified classical theory approach and models using an effective freezing temperature approach to the treatment of nucleation. Each approach is constrained by critical freezing data from laboratory studies, but each includes assumptions that can only be justified by further laboratory research. Consequently, it is not yet clear if the two approaches can be made consistent. Large haze particles may deviate considerably from equilibrium size in moderate to strong updrafts (20-100 centimeters per second) at -60 C when the commonly invoked equilibrium assumption is lifted. The resulting difference in particle-size- dependent solution concentration of haze particles may significantly affect the ice particle formation rate during the initial nucleation interval. The uptake rate for water vapor excess by ice crystals is another key component regulating the total number of nucleated ice crystals. This rate, the product of particle number concentration and ice crystal diffusional growth rate, which is particularly sensitive to the deposition coefficient when ice particles are small, modulates the peak particle formation rate achieved in an air parcel and the duration of the active nucleation time period. The effects of heterogeneous nucleation are most pronounced in weak updraft situations. Vapor competition by the heterogeneously nucleated ice crystals may limit the achieved ice supersaturation and thus suppresses the contribution of homogeneous nucleation. Correspondingly, ice crystal number density is markedly reduced. Definitive laboratory and atmospheric benchmark data are needed for the heterogeneous nucleation process. Inter-model differences are correspondingly greater than in the case of the homogeneous nucleation process acting alone.

Uncertainty quantification in Eulerian-Lagrangian models for particle-laden flows

NASA Astrophysics Data System (ADS)

Fountoulakis, Vasileios; Jacobs, Gustaaf; Udaykumar, Hs

2017-11-01

A common approach to ameliorate the computational burden in simulations of particle-laden flows is to use a point-particle based Eulerian-Lagrangian model, which traces individual particles in their Lagrangian frame and models particles as mathematical points. The particle motion is determined by Stokes drag law, which is empirically corrected for Reynolds number, Mach number and other parameters. The empirical corrections are subject to uncertainty. Treating them as random variables renders the coupled system of PDEs and ODEs stochastic. An approach to quantify the propagation of this parametric uncertainty to the particle solution variables is proposed. The approach is based on averaging of the governing equations and allows for estimation of the first moments of the quantities of interest. We demonstrate the feasibility of our proposed methodology of uncertainty quantification of particle-laden flows on one-dimensional linear and nonlinear Eulerian-Lagrangian systems. This research is supported by AFOSR under Grant FA9550-16-1-0008.

Numerical simulation of disperse particle flows on a graphics processing unit

NASA Astrophysics Data System (ADS)

Sierakowski, Adam J.

In both nature and technology, we commonly encounter solid particles being carried within fluid flows, from dust storms to sediment erosion and from food processing to energy generation. The motion of uncountably many particles in highly dynamic flow environments characterizes the tremendous complexity of such phenomena. While methods exist for the full-scale numerical simulation of such systems, current computational capabilities require the simplification of the numerical task with significant approximation using closure models widely recognized as insufficient. There is therefore a fundamental need for the investigation of the underlying physical processes governing these disperse particle flows. In the present work, we develop a new tool based on the Physalis method for the first-principles numerical simulation of thousands of particles (a small fraction of an entire disperse particle flow system) in order to assist in the search for new reduced-order closure models. We discuss numerous enhancements to the efficiency and stability of the Physalis method, which introduces the influence of spherical particles to a fixed-grid incompressible Navier-Stokes flow solver using a local analytic solution to the flow equations. Our first-principles investigation demands the modeling of unresolved length and time scales associated with particle collisions. We introduce a collision model alongside Physalis, incorporating lubrication effects and proposing a new nonlinearly damped Hertzian contact model. By reproducing experimental studies from the literature, we document extensive validation of the methods. We discuss the implementation of our methods for massively parallel computation using a graphics processing unit (GPU). We combine Eulerian grid-based algorithms with Lagrangian particle-based algorithms to achieve computational throughput up to 90 times faster than the legacy implementation of Physalis for a single central processing unit. By avoiding all data communication between the GPU and the host system during the simulation, we utilize with great efficacy the GPU hardware with which many high performance computing systems are currently equipped. We conclude by looking forward to the future of Physalis with multi-GPU parallelization in order to perform resolved disperse flow simulations of more than 100,000 particles and further advance the development of reduced-order closure models.

Direct numerical simulation of gas-solid-liquid flows with capillary effects: An application to liquid bridge forces between spherical particles.

PubMed

Sun, Xiaosong; Sakai, Mikio

2016-12-01

In this study, a numerical method is developed to perform the direct numerical simulation (DNS) of gas-solid-liquid flows involving capillary effects. The volume-of-fluid method employed to track the free surface and the immersed boundary method is adopted for the fluid-particle coupling in three-phase flows. This numerical method is able to fully resolve the hydrodynamic force and capillary force as well as the particle motions arising from complicated gas-solid-liquid interactions. We present its application to liquid bridges among spherical particles in this paper. By using the DNS method, we obtain the static bridge force as a function of the liquid volume, contact angle, and separation distance. The results from the DNS are compared with theoretical equations and other solutions to examine its validity and suitability for modeling capillary bridges. Particularly, the nontrivial liquid bridges formed in triangular and tetrahedral particle clusters are calculated and some preliminary results are reported. We also perform dynamic simulations of liquid bridge ruptures subject to axial stretching and particle motions driven by liquid bridge action, for which accurate predictions are obtained with respect to the critical rupture distance and the equilibrium particle position, respectively. As shown through the simulations, the strength of the present method is the ability to predict the liquid bridge problem under general conditions, from which models of liquid bridge actions may be constructed without limitations. Therefore, it is believed that this DNS method can be a useful tool to improve the understanding and modeling of liquid bridges formed in complex gas-solid-liquid flows.

Effect of natural particles on the transport of lindane in saturated porous media: Laboratory experiments and model-based analysis

NASA Astrophysics Data System (ADS)

Ngueleu, Stéphane K.; Grathwohl, Peter; Cirpka, Olaf A.

2013-06-01

Colloidal particles can act as carriers for adsorbing pollutants, such as hydrophobic organic pollutants, and enhance their mobility in the subsurface. In this study, we investigate the influence of colloidal particles on the transport of pesticides through saturated porous media by column experiments. We also investigate the effect of particle size on this transport. The model pesticide is lindane (gamma-hexachlorocyclohexane), a representative hydrophobic insecticide which has been banned in 2009 but is still used in many developing countries. The breakthrough curves are analyzed with the help of numerical modeling, in which we examine the minimum model complexity needed to simulate such transport. The transport of lindane without particles can be described by advective-dispersive transport coupled to linear three-site sorption, one site being in local equilibrium and the others undergoing first-order kinetic sorption. In the presence of mobile particles, the total concentration of mobile lindane is increased, that is, lindane is transported not only in aqueous solution but also sorbed onto the smallest, mobile particles. The models developed to simulate separate and associated transport of lindane and the particles reproduced the measurements very well and showed that the adsorption/desorption of lindane to the particles could be expressed by a common first-order rate law, regardless whether the particles are mobile, attached, or strained.

Density-functional theory of spherical electric double layers and zeta potentials of colloidal particles in restricted-primitive-model electrolyte solutions.

PubMed

Yu, Yang-Xin; Wu, Jianzhong; Gao, Guang-Hua

2004-04-15

A density-functional theory is proposed to describe the density profiles of small ions around an isolated colloidal particle in the framework of the restricted primitive model where the small ions have uniform size and the solvent is represented by a dielectric continuum. The excess Helmholtz energy functional is derived from a modified fundamental measure theory for the hard-sphere repulsion and a quadratic functional Taylor expansion for the electrostatic interactions. The theoretical predictions are in good agreement with the results from Monte Carlo simulations and from previous investigations using integral-equation theory for the ionic density profiles and the zeta potentials of spherical particles at a variety of solution conditions. Like the integral-equation approaches, the density-functional theory is able to capture the oscillatory density profiles of small ions and the charge inversion (overcharging) phenomena for particles with elevated charge density. In particular, our density-functional theory predicts the formation of a second counterion layer near the surface of highly charged spherical particle. Conversely, the nonlinear Poisson-Boltzmann theory and its variations are unable to represent the oscillatory behavior of small ion distributions and charge inversion. Finally, our density-functional theory predicts charge inversion even in a 1:1 electrolyte solution as long as the salt concentration is sufficiently high. (c) 2004 American Institute of Physics.

A simple water model in the presence of inert Lennard-Jones obstacles II: the hydrophobic effect

NASA Astrophysics Data System (ADS)

Kurtjak, Mario; Urbic, Tomaz

2015-04-01

Using Monte Carlo computer simulations, hydrophobic effect for a non-polar particle with the diameter of a water molecule was studied in water, confined within a disordered matrix. Freely mobile two-dimensional Mercedes-Benz water was put in a disordered, but fixed, matrix of Lennard-Jones disks. Influence of temperature and matrix properties on the thermodynamic quantities of a non-polar solute solvation was studied. The hydrophobic effect is changed by the presence of the obstacles. Smaller matrix particles change the solute-water structure and thermodynamics drastically, as it was also observed for the properties of pure confined water. The study is bringing new scientific important observations in understanding the role of hydrophobic forces under confinement.

Transport, noise, and conservation properties in gyrokinetic plasmas

NASA Astrophysics Data System (ADS)

Jenkins, Thomas

2005-10-01

The relationship between various transport properties (such as particle and heat flux, entropy production, heating, and collisional dissipation) [1] is examined in electrostatic gyrokinetic simulations of ITG modes in simple geometry. The effect of the parallel velocity nonlinearity on the achievement of steady-state solutions and the transport properties of these solutions is examined; the effects of nonadiabatic electrons are also considered. We also examine the effectiveness of the electromagnetic split-weight scheme [2] in reducing the noise and improving the conservation properties (energy, momentum, particle number, etc.) of gyrokinetic plasmas. [1] W. W. Lee and W. M. Tang, Phys. Fluids 31, 612 (1988). [2] W. W. Lee, J. L. V. Lewandowski, T. S. Hahm, and Z.Lin, Phys. Plasmas 8, 4435 (2001).

Small Particle Response to Fluid Motion Using Tethered Particles to Simulate Microgravity

NASA Technical Reports Server (NTRS)

Trolinger, James; L'Esperance, Drew; Rangel, Roger; Coimbra, Carlos; Witherow, William K.; Rogers, Jan; Lal, Ravindra

2003-01-01

This paper reports on ground based work conducted to support the Spaceflight Definition project SHIVA (Spaceflight Holography Investigation in a Virtual Apparatus). SHIVA will advance our understanding of the movement of a particle in a fluid. Gravity usually dominates the equations of motion, but in microgravity as well as on earth other terms can become important. Through an innovative application of fractional differential equations, two members of our team produced the first analytical solution of a fundamental equation of motion, which had only been solved numerically or by approximation before. The general solution predicts that the usually neglected history term becomes important in particle response to a sinusoidal fluid movement when the characteristic viscous time is in the same order as the fluid oscillation period and peaks when the two times are equal. In this case three force terms, the Stokes drag, the added mass, and the history drag must all be included in predicting particle movement. We have developed diagnostic recording methods using holography to save all of the particle field data, allowing the experiment to essentially be transferred from space back to earth in what we call the virtual apparatus for on-earth microgravity experimentation. We can quantify precisely the three-dimensional motion of sets of particles, allowing us to test and apply the new analytical solutions. We are examining the response of particles up to 2 mm radius to fluid oscillation at frequencies up to 80 Hz with amplitudes up to 200 microns. Ground studies to support the flight development program have employed various schemes to simulate microgravity. One of the most reliable and meaningful methods uses spheres tethered to a fine hair suspended in the fluid. We have also investigated particles with nearly neutral buoyancy. Recordings are made at the peak amplitudes of vibration of the cell providing a measure of the ratio of fluid to particle amplitude. The experiment requires precise location of the particle to within microns during recording, and techniques for achieving this are one of the project challenges. Focused microscopic images and diffraction patterns are used. To make the experiment more versatile, the spaceflight system will record holograms both on film and electronically. A cross correlation procedure enables sub pixel accuracies for electronic recordings, partially accommodating the lower spatial resolution of CCDs. The electronic holograms can be down linked providing real time data. Results of the ground experiments, the flight experiment design, and data analysis procedures are reported.

Direct fluorescent labeling for efficient biological assessment of inhalable particles.

PubMed

Poudel, Bijay Kumar; Park, Jae Hong; Lim, Jiseok; Byeon, Jeong Hoon

2017-10-01

Labeling of aerosol particles with a radioactive, magnetic, or optical tracer has been employed to confirm particle localization in cell compartments, which has provided useful evidence for correlating toxic effects of inhaled particles. However, labeling requires several physicochemical steps to identify functionalities of the inner or outer surfaces of particles, and moreover, these steps can cause changes in size, surface charge, and bioactivity of the particles, resulting in misinterpretations regarding their toxic effects. This study addresses this challenging issue with a goal of introducing an efficient strategy for constantly supplying labeled aerosol particles in a single-pass configuration without any pre- or post-physicochemical batch treatments of aerosol particles. Carbon black (CB, simulating combustion-generated soot) or calcium carbonate (CC, simulating brake-wear fragments) particles were constantly produced via spark ablation or bubble bursting, respectively. These minute particles were incorporated with fluorescein isothiocyanate-poly(ethylene glycol) 2-aminoethyl ether acetic acid solution at the orifice of a collison atomizer to fabricate hybrid droplets. The droplets successively entered a diffusion dryer containing 254-nm UV irradiation; therefore, the droplets were dynamically stiffened by UV to form fluorescent probes on particles during solvent extraction in the dryer. Particle size distributions, morphologies, and surface charges before and after labeling were measured to confirm fluorescence labeling without significant changes in the properties. In vitro assays, including confocal imaging, were conducted to confirm the feasibility of the labeling approach without inducing significant differences in bioactivity compared with untreated CB or CC particles.

Comparison of deterministic and stochastic methods for time-dependent Wigner simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shao, Sihong, E-mail: sihong@math.pku.edu.cn; Sellier, Jean Michel, E-mail: jeanmichel.sellier@parallel.bas.bg

2015-11-01

Recently a Monte Carlo method based on signed particles for time-dependent simulations of the Wigner equation has been proposed. While it has been thoroughly validated against physical benchmarks, no technical study about its numerical accuracy has been performed. To this end, this paper presents the first step towards the construction of firm mathematical foundations for the signed particle Wigner Monte Carlo method. An initial investigation is performed by means of comparisons with a cell average spectral element method, which is a highly accurate deterministic method and utilized to provide reference solutions. Several different numerical tests involving the time-dependent evolution ofmore » a quantum wave-packet are performed and discussed in deep details. In particular, this allows us to depict a set of crucial criteria for the signed particle Wigner Monte Carlo method to achieve a satisfactory accuracy.« less

LAMMPS strong scaling performance optimization on Blue Gene/Q

DOE Office of Scientific and Technical Information (OSTI.GOV)

Coffman, Paul; Jiang, Wei; Romero, Nichols A.

2014-11-12

LAMMPS "Large-scale Atomic/Molecular Massively Parallel Simulator" is an open-source molecular dynamics package from Sandia National Laboratories. Significant performance improvements in strong-scaling and time-to-solution for this application on IBM's Blue Gene/Q have been achieved through computational optimizations of the OpenMP versions of the short-range Lennard-Jones term of the CHARMM force field and the long-range Coulombic interaction implemented with the PPPM (particle-particle-particle mesh) algorithm, enhanced by runtime parameter settings controlling thread utilization. Additionally, MPI communication performance improvements were made to the PPPM calculation by re-engineering the parallel 3D FFT to use MPICH collectives instead of point-to-point. Performance testing was done using anmore » 8.4-million atom simulation scaling up to 16 racks on the Mira system at Argonne Leadership Computing Facility (ALCF). Speedups resulting from this effort were in some cases over 2x.« less

From analytical solutions of solute transport equations to multidimensional time-domain random walk (TDRW) algorithms

NASA Astrophysics Data System (ADS)

Bodin, Jacques

2015-03-01

In this study, new multi-dimensional time-domain random walk (TDRW) algorithms are derived from approximate one-dimensional (1-D), two-dimensional (2-D), and three-dimensional (3-D) analytical solutions of the advection-dispersion equation and from exact 1-D, 2-D, and 3-D analytical solutions of the pure-diffusion equation. These algorithms enable the calculation of both the time required for a particle to travel a specified distance in a homogeneous medium and the mass recovery at the observation point, which may be incomplete due to 2-D or 3-D transverse dispersion or diffusion. The method is extended to heterogeneous media, represented as a piecewise collection of homogeneous media. The particle motion is then decomposed along a series of intermediate checkpoints located on the medium interface boundaries. The accuracy of the multi-dimensional TDRW method is verified against (i) exact analytical solutions of solute transport in homogeneous media and (ii) finite-difference simulations in a synthetic 2-D heterogeneous medium of simple geometry. The results demonstrate that the method is ideally suited to purely diffusive transport and to advection-dispersion transport problems dominated by advection. Conversely, the method is not recommended for highly dispersive transport problems because the accuracy of the advection-dispersion TDRW algorithms degrades rapidly for a low Péclet number, consistent with the accuracy limit of the approximate analytical solutions. The proposed approach provides a unified methodology for deriving multi-dimensional time-domain particle equations and may be applicable to other mathematical transport models, provided that appropriate analytical solutions are available.

In situ pH within particle beds of bioactive glasses.

PubMed

Zhang, Di; Hupa, Mikko; Hupa, Leena

2008-09-01

The in vitro behavior of three bioactive glasses with seven particle size distributions was studied by measuring the in situ pH inside the particle beds for 48h in simulated body fluid (SBF). After immersion, the surface of the particles was characterized with a field emission scanning electron microscope equipped with an energy-dispersive X-ray analyzer. In addition, the results were compared with the reactions of the same glasses formed as plates. A similar trend in pH as a function of immersion time was observed for all systems. However, the pH inside the particle beds was markedly higher than that in the bulk SBF of the plates. The pH decreased as power functions with increasing particle size, i.e. with decreasing surface area. The in vitro reactivity expressed as layer formation strongly depended on the particle size and glass composition. The average thickness of the total reaction layer decreased with the increase in sample surface area. Well-developed silica and calcium phosphate layers typically observed on glass plates could be detected only on some particles freely exposed to the solution. No distinct reaction layers were observed on the finest particles, possibly because the layers spread out on the large surface area. Differences in the properties of the bulk SBF and the solution inside the particle bed were negligible for particles larger than 800microm. The results enhance our understanding of the in vitro reactions of bioactive glasses in various product forms and sizes.

Hybrid Particle-Element Simulation of Impact on Composite Orbital Debris Shields

NASA Technical Reports Server (NTRS)

Fahrenthold, Eric P.

2004-01-01

This report describes the development of new numerical methods and new constitutive models for the simulation of hypervelocity impact effects on spacecraft. The research has included parallel implementation of the numerical methods and material models developed under the project. Validation work has included both one dimensional simulations, for comparison with exact solutions, and three dimensional simulations of published hypervelocity impact experiments. The validated formulations have been applied to simulate impact effects in a velocity and kinetic energy regime outside the capabilities of current experimental methods. The research results presented here allow for the expanded use of numerical simulation, as a complement to experimental work, in future design of spacecraft for hypervelocity impact effects.

Components for Atomistic-to-Continuum Multiscale Modeling of Flow in Micro- and Nanofluidic Systems

DOE PAGES

Adalsteinsson, Helgi; Debusschere, Bert J.; Long, Kevin R.; ...

2008-01-01

Micro- and nanofluidics pose a series of significant challenges for science-based modeling. Key among those are the wide separation of length- and timescales between interface phenomena and bulk flow and the spatially heterogeneous solution properties near solid-liquid interfaces. It is not uncommon for characteristic scales in these systems to span nine orders of magnitude from the atomic motions in particle dynamics up to evolution of mass transport at the macroscale level, making explicit particle models intractable for all but the simplest systems. Recently, atomistic-to-continuum (A2C) multiscale simulations have gained a lot of interest as an approach to rigorously handle particle-levelmore » dynamics while also tracking evolution of large-scale macroscale behavior. While these methods are clearly not applicable to all classes of simulations, they are finding traction in systems in which tight-binding, and physically important, dynamics at system interfaces have complex effects on the slower-evolving large-scale evolution of the surrounding medium. These conditions allow decomposition of the simulation into discrete domains, either spatially or temporally. In this paper, we describe how features of domain decomposed simulation systems can be harnessed to yield flexible and efficient software for multiscale simulations of electric field-driven micro- and nanofluidics.« less

CRPropa 3.1—a low energy extension based on stochastic differential equations

NASA Astrophysics Data System (ADS)

Merten, Lukas; Becker Tjus, Julia; Fichtner, Horst; Eichmann, Björn; Sigl, Günter

2017-06-01

The propagation of charged cosmic rays through the Galactic environment influences all aspects of the observation at Earth. Energy spectrum, composition and arrival directions are changed due to deflections in magnetic fields and interactions with the interstellar medium. Today the transport is simulated with different simulation methods either based on the solution of a transport equation (multi-particle picture) or a solution of an equation of motion (single-particle picture). We developed a new module for the publicly available propagation software CRPropa 3.1, where we implemented an algorithm to solve the transport equation using stochastic differential equations. This technique allows us to use a diffusion tensor which is anisotropic with respect to an arbitrary magnetic background field. The source code of CRPropa is written in C++ with python steering via SWIG which makes it easy to use and computationally fast. In this paper, we present the new low-energy propagation code together with validation procedures that are developed to proof the accuracy of the new implementation. Furthermore, we show first examples of the cosmic ray density evolution, which depends strongly on the ratio of the parallel κ∥ and perpendicular κ⊥ diffusion coefficients. This dependency is systematically examined as well the influence of the particle rigidity on the diffusion process.

Direct numerical simulation of particulate flows with an overset grid method

NASA Astrophysics Data System (ADS)

Koblitz, A. R.; Lovett, S.; Nikiforakis, N.; Henshaw, W. D.

2017-08-01

We evaluate an efficient overset grid method for two-dimensional and three-dimensional particulate flows for small numbers of particles at finite Reynolds number. The rigid particles are discretised using moving overset grids overlaid on a Cartesian background grid. This allows for strongly-enforced boundary conditions and local grid refinement at particle surfaces, thereby accurately capturing the viscous boundary layer at modest computational cost. The incompressible Navier-Stokes equations are solved with a fractional-step scheme which is second-order-accurate in space and time, while the fluid-solid coupling is achieved with a partitioned approach including multiple sub-iterations to increase stability for light, rigid bodies. Through a series of benchmark studies we demonstrate the accuracy and efficiency of this approach compared to other boundary conformal and static grid methods in the literature. In particular, we find that fully resolving boundary layers at particle surfaces is crucial to obtain accurate solutions to many common test cases. With our approach we are able to compute accurate solutions using as little as one third the number of grid points as uniform grid computations in the literature. A detailed convergence study shows a 13-fold decrease in CPU time over a uniform grid test case whilst maintaining comparable solution accuracy.

Density relaxation and particle motion characteristics in a non-ionic deep eutectic solvent (acetamide + urea): time-resolved fluorescence measurements and all-atom molecular dynamics simulations.

PubMed

Das, Anuradha; Das, Suman; Biswas, Ranjit

2015-01-21

Temperature dependent relaxation dynamics, particle motion characteristics, and heterogeneity aspects of deep eutectic solvents (DESs) made of acetamide (CH3CONH2) and urea (NH2CONH2) have been investigated by employing time-resolved fluorescence measurements and all-atom molecular dynamics simulations. Three different compositions (f) for the mixture [fCH3CONH2 + (1 - f)NH2CONH2] have been studied in a temperature range of 328-353 K which is ∼120-145 K above the measured glass transition temperatures (∼207 K) of these DESs but much lower than the individual melting temperature of either of the constituents. Steady state fluorescence emission measurements using probe solutes with sharply different lifetimes do not indicate any dependence on excitation wavelength in these metastable molten systems. Time-resolved fluorescence anisotropy measurements reveal near-hydrodynamic coupling between medium viscosity and rotation of a dissolved dipolar solute. Stokes shift dynamics have been found to be too fast to be detected by the time-resolution (∼70 ps) employed, suggesting extremely rapid medium polarization relaxation. All-atom simulations reveal Gaussian distribution for particle displacements and van Hove correlations, and significant overlap between non-Gaussian (α2) and new non-Gaussian (γ) heterogeneity parameters. In addition, no stretched exponential relaxations have been detected in the simulated wavenumber dependent acetamide dynamic structure factors. All these results are in sharp contrast to earlier observations for ionic deep eutectics with acetamide [Guchhait et al., J. Chem. Phys. 140, 104514 (2014)] and suggest a fundamental difference in interaction and dynamics between ionic and non-ionic deep eutectic solvent systems.

Density relaxation and particle motion characteristics in a non-ionic deep eutectic solvent (acetamide + urea): Time-resolved fluorescence measurements and all-atom molecular dynamics simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Das, Anuradha; Das, Suman; Biswas, Ranjit, E-mail: ranjit@bose.res.in

2015-01-21

Temperature dependent relaxation dynamics, particle motion characteristics, and heterogeneity aspects of deep eutectic solvents (DESs) made of acetamide (CH{sub 3}CONH{sub 2}) and urea (NH{sub 2}CONH{sub 2}) have been investigated by employing time-resolved fluorescence measurements and all-atom molecular dynamics simulations. Three different compositions (f) for the mixture [fCH{sub 3}CONH{sub 2} + (1 − f)NH{sub 2}CONH{sub 2}] have been studied in a temperature range of 328-353 K which is ∼120-145 K above the measured glass transition temperatures (∼207 K) of these DESs but much lower than the individual melting temperature of either of the constituents. Steady state fluorescence emission measurements using probemore » solutes with sharply different lifetimes do not indicate any dependence on excitation wavelength in these metastable molten systems. Time-resolved fluorescence anisotropy measurements reveal near-hydrodynamic coupling between medium viscosity and rotation of a dissolved dipolar solute. Stokes shift dynamics have been found to be too fast to be detected by the time-resolution (∼70 ps) employed, suggesting extremely rapid medium polarization relaxation. All-atom simulations reveal Gaussian distribution for particle displacements and van Hove correlations, and significant overlap between non-Gaussian (α{sub 2}) and new non-Gaussian (γ) heterogeneity parameters. In addition, no stretched exponential relaxations have been detected in the simulated wavenumber dependent acetamide dynamic structure factors. All these results are in sharp contrast to earlier observations for ionic deep eutectics with acetamide [Guchhait et al., J. Chem. Phys. 140, 104514 (2014)] and suggest a fundamental difference in interaction and dynamics between ionic and non-ionic deep eutectic solvent systems.« less

Density relaxation and particle motion characteristics in a non-ionic deep eutectic solvent (acetamide + urea): Time-resolved fluorescence measurements and all-atom molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Das, Anuradha; Das, Suman; Biswas, Ranjit

2015-01-01

Temperature dependent relaxation dynamics, particle motion characteristics, and heterogeneity aspects of deep eutectic solvents (DESs) made of acetamide (CH3CONH2) and urea (NH2CONH2) have been investigated by employing time-resolved fluorescence measurements and all-atom molecular dynamics simulations. Three different compositions (f) for the mixture [fCH3CONH2 + (1 - f)NH2CONH2] have been studied in a temperature range of 328-353 K which is ˜120-145 K above the measured glass transition temperatures (˜207 K) of these DESs but much lower than the individual melting temperature of either of the constituents. Steady state fluorescence emission measurements using probe solutes with sharply different lifetimes do not indicate any dependence on excitation wavelength in these metastable molten systems. Time-resolved fluorescence anisotropy measurements reveal near-hydrodynamic coupling between medium viscosity and rotation of a dissolved dipolar solute. Stokes shift dynamics have been found to be too fast to be detected by the time-resolution (˜70 ps) employed, suggesting extremely rapid medium polarization relaxation. All-atom simulations reveal Gaussian distribution for particle displacements and van Hove correlations, and significant overlap between non-Gaussian (α2) and new non-Gaussian (γ) heterogeneity parameters. In addition, no stretched exponential relaxations have been detected in the simulated wavenumber dependent acetamide dynamic structure factors. All these results are in sharp contrast to earlier observations for ionic deep eutectics with acetamide [Guchhait et al., J. Chem. Phys. 140, 104514 (2014)] and suggest a fundamental difference in interaction and dynamics between ionic and non-ionic deep eutectic solvent systems.

Clustering and propulsion of isotropic catalytic swimmers

NASA Astrophysics Data System (ADS)

Varma, Akhil; Montenegro-Johnson, Thomas D.; Michelin, Sebastien

2017-11-01

Catalytic micro-swimmers such as phoretic particles use local gradients in solute concentration for propulsion. An isolated isotropic phoretic particle generates a uniform concentration field on its surface and hence cannot propel on its own. Symmetry of this field is broken by the presence of at least another similar particle in the system, which leads to phoretic attraction or repulsion. Phoretic attraction drives the clustering of identical homogeneous particles into stable clusters of various configurations which may self-propel or rotate due to their geometric asymmetry. Using full numerical simulations and analytic approximations based on pairwise interactions of the particles, we study the cluster formation and its impact on the statistics of the propulsion properties. We finally analyze the effect of background noise on the results. European Research Council (Grant Agreement 714027).

Are there two types of pulsars?

NASA Astrophysics Data System (ADS)

Contopoulos, I.

2016-11-01

In order to investigate the importance of dissipation in the pulsar magnetosphere, we decided to combine force-free with Aristotelian electrodynamics. We obtain solutions that are ideal (non-dissipative) everywhere except in an equatorial current sheet where Poynting flux from both hemispheres converges and is dissipated into particle acceleration and radiation. We find significant dissipative losses (up to about 50 per cent of the pulsar spin-down luminosity), similar to what is found in global Particle-In-Cell simulations in which particles are provided only on the stellar surface. We conclude that there might indeed exist two types of pulsars, strongly dissipative ones with particle injection only from the stellar surface, and ideal (weakly dissipative) ones with particle injection in the outer magnetosphere and in particular at the Y-point.

Stochastic coalescence in finite systems: an algorithm for the numerical solution of the multivariate master equation.

NASA Astrophysics Data System (ADS)

Alfonso, Lester; Zamora, Jose; Cruz, Pedro

2015-04-01

The stochastic approach to coagulation considers the coalescence process going in a system of a finite number of particles enclosed in a finite volume. Within this approach, the full description of the system can be obtained from the solution of the multivariate master equation, which models the evolution of the probability distribution of the state vector for the number of particles of a given mass. Unfortunately, due to its complexity, only limited results were obtained for certain type of kernels and monodisperse initial conditions. In this work, a novel numerical algorithm for the solution of the multivariate master equation for stochastic coalescence that works for any type of kernels and initial conditions is introduced. The performance of the method was checked by comparing the numerically calculated particle mass spectrum with analytical solutions obtained for the constant and sum kernels, with an excellent correspondence between the analytical and numerical solutions. In order to increase the speedup of the algorithm, software parallelization techniques with OpenMP standard were used, along with an implementation in order to take advantage of new accelerator technologies. Simulations results show an important speedup of the parallelized algorithms. This study was funded by a grant from Consejo Nacional de Ciencia y Tecnologia de Mexico SEP-CONACYT CB-131879. The authors also thanks LUFAC® Computacion SA de CV for CPU time and all the support provided.

An image-based reaction field method for electrostatic interactions in molecular dynamics simulations of aqueous solutions

NASA Astrophysics Data System (ADS)

Lin, Yuchun; Baumketner, Andrij; Deng, Shaozhong; Xu, Zhenli; Jacobs, Donald; Cai, Wei

2009-10-01

In this paper, a new solvation model is proposed for simulations of biomolecules in aqueous solutions that combines the strengths of explicit and implicit solvent representations. Solute molecules are placed in a spherical cavity filled with explicit water, thus providing microscopic detail where it is most needed. Solvent outside of the cavity is modeled as a dielectric continuum whose effect on the solute is treated through the reaction field corrections. With this explicit/implicit model, the electrostatic potential represents a solute molecule in an infinite bath of solvent, thus avoiding unphysical interactions between periodic images of the solute commonly used in the lattice-sum explicit solvent simulations. For improved computational efficiency, our model employs an accurate and efficient multiple-image charge method to compute reaction fields together with the fast multipole method for the direct Coulomb interactions. To minimize the surface effects, periodic boundary conditions are employed for nonelectrostatic interactions. The proposed model is applied to study liquid water. The effect of model parameters, which include the size of the cavity, the number of image charges used to compute reaction field, and the thickness of the buffer layer, is investigated in comparison with the particle-mesh Ewald simulations as a reference. An optimal set of parameters is obtained that allows for a faithful representation of many structural, dielectric, and dynamic properties of the simulated water, while maintaining manageable computational cost. With controlled and adjustable accuracy of the multiple-image charge representation of the reaction field, it is concluded that the employed model achieves convergence with only one image charge in the case of pure water. Future applications to pKa calculations, conformational sampling of solvated biomolecules and electrolyte solutions are briefly discussed.

Nitration of pollen aeroallergens by nitrate ion in conditions simulating the liquid water phase of atmospheric particles.

PubMed

Ghiani, Alessandra; Bruschi, Maurizio; Citterio, Sandra; Bolzacchini, Ezio; Ferrero, Luca; Sangiorgi, Giorgia; Asero, Riccardo; Perrone, Maria Grazia

2016-12-15

Pollen aeroallergens are present in atmospheric particulate matter (PM) where they can be found in coarse biological particles such as pollen grains (aerodynamic diameter d ae >10μm), as well as fragments in the finest respirable particles (PM2.5; d ae <2.5μm). Nitration of tyrosine residues in pollen allergenic proteins can occur in polluted air, and inhalation and deposition of these nitrated proteins in the human respiratory tract may lead to adverse health effects by enhancing the allergic response in population. Previous studies investigated protein nitration by atmospheric gaseous pollutants such as nitrogen dioxide and ozone. In this work we report, for the first time, a study on protein nitration by nitrate ion in aqueous solution, at nitrate concentrations and pH conditions simulating those occurring in the atmospheric aerosol liquid water phase. Experiments have been carried out on the Bovine serum albumin (BSA) protein and the recombinant Phleum pratense allergen (Phl p 2) both in the dark and under UV-A irradiation (range 4-90Wm -2 ) to take into account thermal and/or photochemical nitration processes. For the latter protein, modifications in the allergic response after treatment with nitrate solutions have been evaluated by immunoblot analyses using sera from grass-allergic patients. Experimental results in bulk solutions showed that protein nitration in the dark occurs only in dilute nitrate solutions and under very acidic conditions (pH<3 for BSA; pH<2.2 for Phl p 2), while nitration is always observed (at pH0.5-5) under UV-A irradiation, both in dilute and concentrated nitrate solutions, being significantly enhanced at the lowest pH values. In some cases, protein nitration resulted in an increase of the allergic response. Copyright © 2016. Published by Elsevier B.V.

Numerical approach on dynamic self-assembly of colloidal particles

NASA Astrophysics Data System (ADS)

Ibrahimi, Muhamet; Ilday, Serim; Makey, Ghaith; Pavlov, Ihor; Yavuz, Özgàn; Gulseren, Oguz; Ilday, Fatih Omer

Far from equilibrium systems of artificial ensembles are crucial for understanding many intelligent features in self-organized natural systems. However, the lack of established theory underlies a need for numerical implementations. Inspired by a novel work, we simulate a solution-suspended colloidal system that dynamically self assembles due to convective forces generated in the solvent when heated by a laser. In order to incorporate with random fluctuations of particles and continuously changing flow, we exploit a random-walk based Brownian motion model and a fluid dynamics solver prepared for games, respectively. Simulation results manage to fit to experiments and show many quantitative features of a non equilibrium dynamic self assembly, including phase space compression and an ensemble-energy input feedback loop.

Modeling of the charge-state separation at ITEP experimental facility for material science based on a Bernas ion source.

PubMed

Barminova, H Y; Saratovskyh, M S

2016-02-01

The experiment automation system is supposed to be developed for experimental facility for material science at ITEP, based on a Bernas ion source. The program CAMFT is assumed to be involved into the program of the experiment automation. CAMFT is developed to simulate the intense charged particle bunch motion in the external magnetic fields with arbitrary geometry by means of the accurate solution of the particle motion equation. Program allows the consideration of the bunch intensity up to 10(10) ppb. Preliminary calculations are performed at ITEP supercomputer. The results of the simulation of the beam pre-acceleration and following turn in magnetic field are presented for different initial conditions.

Modeling of the charge-state separation at ITEP experimental facility for material science based on a Bernas ion source

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barminova, H. Y., E-mail: barminova@bk.ru; Saratovskyh, M. S.

2016-02-15

The experiment automation system is supposed to be developed for experimental facility for material science at ITEP, based on a Bernas ion source. The program CAMFT is assumed to be involved into the program of the experiment automation. CAMFT is developed to simulate the intense charged particle bunch motion in the external magnetic fields with arbitrary geometry by means of the accurate solution of the particle motion equation. Program allows the consideration of the bunch intensity up to 10{sup 10} ppb. Preliminary calculations are performed at ITEP supercomputer. The results of the simulation of the beam pre-acceleration and following turnmore » in magnetic field are presented for different initial conditions.« less

Molecular Dynamics Studies of Overbased Detergents on a Water Surface.

PubMed

Bodnarchuk, M S; Dini, D; Heyes, D M; Breakspear, A; Chahine, S

2017-07-25

Molecular dynamics (MD) simulations are reported of model overbased detergent nanoparticles on a model water surface which mimic their behavior on a Langmuir trough or large water droplet in engine oil. The simulations predict that the structure of the nanoparticle on a water surface is different to when it is immersed in a bulk hydrophobic solvent. The surfactant tails are partly directed out of the water, while the carbonate core maximizes its extent of contact with the water. Umbrella sampling calculations of the potential of mean force between two particles showed that they are associated with varying degrees with a maximum binding free energy of ca. 10 k B T for the salicylate stabilized particle, ca. 8 k B T for a sulfurized alkyl phenate stabilized particle, and ca. 5 k B T for a sulfonate stabilized particle. The differences in the strength of attraction depend on the proximity of nearest approach and the energy penalty associated with the disruption of the hydration shell of water molecules around the calcium carbonate core when the two particles approach. This is greatest for the sulfonate particle, which partially loses the surfactant ions to the solution, and least for the salicylate, which forms the weakest water "cage". The particles are separated by a water hydration layer, even at the point of closest approach.

A three-dimensional electrostatic particle-in-cell methodology on unstructured Delaunay-Voronoi grids

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gatsonis, Nikolaos A.; Spirkin, Anton

2009-06-01

The mathematical formulation and computational implementation of a three-dimensional particle-in-cell methodology on unstructured Delaunay-Voronoi tetrahedral grids is presented. The method allows simulation of plasmas in complex domains and incorporates the duality of the Delaunay-Voronoi in all aspects of the particle-in-cell cycle. Charge assignment and field interpolation weighting schemes of zero- and first-order are formulated based on the theory of long-range constraints. Electric potential and fields are derived from a finite-volume formulation of Gauss' law using the Voronoi-Delaunay dual. Boundary conditions and the algorithms for injection, particle loading, particle motion, and particle tracking are implemented for unstructured Delaunay grids. Error andmore » sensitivity analysis examines the effects of particles/cell, grid scaling, and timestep on the numerical heating, the slowing-down time, and the deflection times. The problem of current collection by cylindrical Langmuir probes in collisionless plasmas is used for validation. Numerical results compare favorably with previous numerical and analytical solutions for a wide range of probe radius to Debye length ratios, probe potentials, and electron to ion temperature ratios. The versatility of the methodology is demonstrated with the simulation of a complex plasma microsensor, a directional micro-retarding potential analyzer that includes a low transparency micro-grid.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mehta, Y.; Neal, C.; Salari, K.

Propagation of a strong shock through a bed of particles results in complex wave dynamics such as a reflected shock, a transmitted shock, and highly unsteady flow inside the particle bed. In this paper we present three-dimensional numerical simulations of shock propagation in air over a random bed of particles. We assume the flow is inviscid and governed by the Euler equations of gas dynamics. Simulations are carried out by varying the volume fraction of the particle bed at a fixed shock Mach number. We compute the unsteady inviscid streamwise and transverse drag coefficients as a function of time formore » each particle in the random bed as a function of volume fraction. We show that (i) there are significant variations in the peak drag for the particles in the bed, (ii) the mean peak drag as a function of streamwise distance through the bed decreases with a slope that increases as the volume fraction increases, and (iii) the deviation from the mean peak drag does not correlate with local volume fraction. We also present the local Mach number and pressure contours for the different volume fractions to explain the various observed complex physical mechanisms occurring during the shock-particle interactions. Since the shock interaction with the random bed of particles leads to transmitted and reflected waves, we compute the average flow properties to characterize the strength of the transmitted and reflected shock waves and quantify the energy dissipation inside the particle bed. Finally, to better understand the complex wave dynamics in a random bed, we consider a simpler approximation of a planar shock propagating in a duct with a sudden area change. We obtain Riemann solutions to this problem, which are used to compare with fully resolved numerical simulations.« less

Simulation of collisional transport processes and the stability of planetary rings

NASA Technical Reports Server (NTRS)

Brophy, Thomas G.; Esposito, Larry W.

1989-01-01

The utility of the phase-space fluid method for the study of planetary ring dynamics is presently demonstrated through the numerical solution of a model kinetic equation for a flattened Keplerian disk. Attention is given to ringlets composed of single-sized particles, as well as to ringlets composed of two different-sized particles; in the latter case, the ringlets evolve in such a way that the lighter particles are confined by the heavier ones. The results obtained indicate that some natural process may sharpen the optical depth profile of edges even without an external forcing mechanism, and that intermediate optical depths are dynamically preferred in some cases.

Identification of robust adaptation gene regulatory network parameters using an improved particle swarm optimization algorithm.

PubMed

Huang, X N; Ren, H P

2016-05-13

Robust adaptation is a critical ability of gene regulatory network (GRN) to survive in a fluctuating environment, which represents the system responding to an input stimulus rapidly and then returning to its pre-stimulus steady state timely. In this paper, the GRN is modeled using the Michaelis-Menten rate equations, which are highly nonlinear differential equations containing 12 undetermined parameters. The robust adaption is quantitatively described by two conflicting indices. To identify the parameter sets in order to confer the GRNs with robust adaptation is a multi-variable, multi-objective, and multi-peak optimization problem, which is difficult to acquire satisfactory solutions especially high-quality solutions. A new best-neighbor particle swarm optimization algorithm is proposed to implement this task. The proposed algorithm employs a Latin hypercube sampling method to generate the initial population. The particle crossover operation and elitist preservation strategy are also used in the proposed algorithm. The simulation results revealed that the proposed algorithm could identify multiple solutions in one time running. Moreover, it demonstrated a superior performance as compared to the previous methods in the sense of detecting more high-quality solutions within an acceptable time. The proposed methodology, owing to its universality and simplicity, is useful for providing the guidance to design GRN with superior robust adaptation.

Stochastic Simulation of Lagrangian Particle Transport in Turbulent Flows

NASA Astrophysics Data System (ADS)

Sun, Guangyuan

This dissertation presents the development and validation of the One Dimensional Turbulence (ODT) multiphase model in the Lagrangian reference frame. ODT is a stochastic model that captures the full range of length and time scales and provides statistical information on fine-scale turbulent-particle mixing and transport at low computational cost. The flow evolution is governed by a deterministic solution of the viscous processes and a stochastic representation of advection through stochastic domain mapping processes. The three algorithms for Lagrangian particle transport are presented within the context of the ODT approach. The Type-I and -C models consider the particle-eddy interaction as instantaneous and continuous change of the particle position and velocity, respectively. The Type-IC model combines the features of the Type-I and -C models. The models are applied to the multi-phase flows in the homogeneous decaying turbulence and turbulent round jet. Particle dispersion, dispersion coefficients, and velocity statistics are predicted and compared with experimental data. The models accurately reproduces the experimental data sets and capture particle inertial effects and trajectory crossing effect. A new adjustable particle parameter is introduced into the ODT model, and sensitivity analysis is performed to facilitate parameter estimation and selection. A novel algorithm of the two-way momentum coupling between the particle and carrier phases is developed in the ODT multiphase model. Momentum exchange between the phases is accounted for through particle source terms in the viscous diffusion. The source term is implemented in eddy events through a new kernel transformation and an iterative procedure is required for eddy selection. This model is applied to a particle-laden turbulent jet flow, and simulation results are compared with experimental measurements. The effect of particle addition on the velocities of the gas phase is investigated. The development of particle velocity and particle number distribution are illustrated. The simulation results indicate that the model qualitatively captures the turbulent modulation with the presence of difference particle classes with different solid loadings. The model is then extended to simulate temperature evolution of the particles in a nonisothermal hot jet, in which heat transfer between the particles and gas is considered. The flow is bounded by a wall on the one side of the domain. The simulations are performed over a range of particle inertia and thermal relaxation time scales and different initial particle locations. The present study investigates the post-blast-phase mixing between the particles, the environment that is intended to heat them up, and the ambient environment that dilutes the jet flow. The results indicate that the model can qualitatively predict the important particle statistics in jet flame.

An LES-PBE-PDF approach for modeling particle formation in turbulent reacting flows

NASA Astrophysics Data System (ADS)

Sewerin, Fabian; Rigopoulos, Stelios

2017-10-01

Many chemical and environmental processes involve the formation of a polydispersed particulate phase in a turbulent carrier flow. Frequently, the immersed particles are characterized by an intrinsic property such as the particle size, and the distribution of this property across a sample population is taken as an indicator for the quality of the particulate product or its environmental impact. In the present article, we propose a comprehensive model and an efficient numerical solution scheme for predicting the evolution of the property distribution associated with a polydispersed particulate phase forming in a turbulent reacting flow. Here, the particulate phase is described in terms of the particle number density whose evolution in both physical and particle property space is governed by the population balance equation (PBE). Based on the concept of large eddy simulation (LES), we augment the existing LES-transported probability density function (PDF) approach for fluid phase scalars by the particle number density and obtain a modeled evolution equation for the filtered PDF associated with the instantaneous fluid composition and particle property distribution. This LES-PBE-PDF approach allows us to predict the LES-filtered fluid composition and particle property distribution at each spatial location and point in time without any restriction on the chemical or particle formation kinetics. In view of a numerical solution, we apply the method of Eulerian stochastic fields, invoking an explicit adaptive grid technique in order to discretize the stochastic field equation for the number density in particle property space. In this way, sharp moving features of the particle property distribution can be accurately resolved at a significantly reduced computational cost. As a test case, we consider the condensation of an aerosol in a developed turbulent mixing layer. Our investigation not only demonstrates the predictive capabilities of the LES-PBE-PDF model but also indicates the computational efficiency of the numerical solution scheme.

An insight into polymerization-induced self-assembly by dissipative particle dynamics simulation.

PubMed

Huang, Feng; Lv, Yisheng; Wang, Liquan; Xu, Pengxiang; Lin, Jiaping; Lin, Shaoliang

2016-08-14

Polymerization-induced self-assembly is a one-pot route to produce concentrated dispersions of block copolymer nano-objects. Herein, dissipative particle dynamics simulations with a reaction model were employed to investigate the behaviors of polymerization-induced self-assembly. The polymerization kinetics in the polymerization-induced self-assembly were analyzed by comparing with solution polymerization. It was found that the polymerization rate enhances in the initial stage and decreases in the later stage. In addition, the effects of polymerization rate, length of macromolecular initiators, and concentration on the aggregate morphologies and formation pathway were studied. The polymerization rate and the length of the macromolecular initiators are found to have a marked influence on the pathway of the aggregate formations and the final structures. Morphology diagrams were mapped correspondingly. A comparison between simulation results and experimental findings is also made and an agreement is shown. This work can enrich our knowledge about polymerization-induced self-assembly.

Development and application of computational aerothermodynamics flowfield computer codes

NASA Technical Reports Server (NTRS)

Venkatapathy, Ethiraj

1993-01-01

Computations are presented for one-dimensional, strong shock waves that are typical of those that form in front of a reentering spacecraft. The fluid mechanics and thermochemistry are modeled using two different approaches. The first employs traditional continuum techniques in solving the Navier-Stokes equations. The second-approach employs a particle simulation technique (the direct simulation Monte Carlo method, DSMC). The thermochemical models employed in these two techniques are quite different. The present investigation presents an evaluation of thermochemical models for nitrogen under hypersonic flow conditions. Four separate cases are considered. The cases are governed, respectively, by the following: vibrational relaxation; weak dissociation; strong dissociation; and weak ionization. In near-continuum, hypersonic flow, the nonequilibrium thermochemical models employed in continuum and particle simulations produce nearly identical solutions. Further, the two approaches are evaluated successfully against available experimental data for weakly and strongly dissociating flows.

Kinetic turbulence simulations at extreme scale on leadership-class systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Bei; Ethier, Stephane; Tang, William

2013-01-01

Reliable predictive simulation capability addressing confinement properties in magnetically confined fusion plasmas is critically-important for ITER, a 20 billion dollar international burning plasma device under construction in France. The complex study of kinetic turbulence, which can severely limit the energy confinement and impact the economic viability of fusion systems, requires simulations at extreme scale for such an unprecedented device size. Our newly optimized, global, ab initio particle-in-cell code solving the nonlinear equations underlying gyrokinetic theory achieves excellent performance with respect to "time to solution" at the full capacity of the IBM Blue Gene/Q on 786,432 cores of Mira at ALCFmore » and recently of the 1,572,864 cores of Sequoia at LLNL. Recent multithreading and domain decomposition optimizations in the new GTC-P code represent critically important software advances for modern, low memory per core systems by enabling routine simulations at unprecedented size (130 million grid points ITER-scale) and resolution (65 billion particles).« less

Formalism for calculation of polymer-solvent-mediated potential

NASA Astrophysics Data System (ADS)

Zhou, Shiqi

2006-07-01

A simple theoretical approach is proposed for calculation of a solvent-mediated potential (SMP) between two colloid particles immersed in a polymer solvent bath in which the polymer is modeled as a chain with intramolecular degrees of freedom. The present recipe is only concerned with the estimation of the density profile of a polymer site around a single solute colloid particle instead of two solute colloid particles separated by a varying distance as done in existing calculational methods for polymer-SMP. Therefore the present recipe is far simpler for numerical implementation than the existing methods. The resultant predictions for the polymer-SMP and polymer solvent-mediated mean force (polymer-SMMF) are in very good agreement with available simulation data. With the present recipe, change tendencies of the contact value and second virial coefficiency of the SMP as a function of size ratio between the colloid particle and polymer site, the number of sites per chain, and the polymer concentration are investigated in detail. The metastable critical polymer concentration as a function of size ratio and the number of sites per chain is also reported for the first time. To yield the numerical solution of the present recipe at less than 1min on a personal computer, a rapid and accurate algorithm for the numerical solution of the classical density functional theory is proposed to supply rapid and accurate estimation of the density profile of the polymer site as an input into the present formalism.

Simulation of the injection of colloidal suspensions for the remediation of contaminated aquifer systems

NASA Astrophysics Data System (ADS)

Tosco, Tiziana; Gastone, Francesca; Sethi, Rajandrea

2014-05-01

Concentrated suspensions of microscale and nanoscale zerovalent iron particles (MZVI and NZVI) have been studied in recent years for the remediation of contaminated aquifers. The suspensions are injected into the subsurface to generate a reactive zone, and consequently the prediction of the particles distribution during the injection is a key aspect in the design of a field-scale injection. Colloidal dispersions of MZVI and NZVI are not stable in pure water, and shear thinning, environmentally friendly fluids (guar gum and xanthan gum solutions) were found to be effective in improving colloidal stability, thus greatly improving handling and injectability (1 - 3). Shear thinning fluids exhibit high viscosity in static conditions, improving the colloidal stability, and lower viscosity at high flow rates enabling the injection at limited pressures. Shear thinning fluids exhibit high viscosity in static conditions, improving the colloidal stability, and lower viscosity at high flow rates enabling the injection at limited pressures. In this work, co-funded by European Union project AQUAREHAB (FP7 - Grant Agreement Nr. 226565), laboratory and pilot field tests for MZVI injection in saturated porous media are reported. MZVI was dispersed in guar gum solutions, and the transport behaviour under several polymer concentrations and injection rates was assessed in column tests (4). Based on the experimental results, a modelling approach is proposed to simulate the transport in porous media of nanoscale iron slurries, implemented in E-MNM1D (www.polito.it/groundwater/software). Colloid transport mechanisms are controlled by particle-collector and particle-particle interactions, usually modelled by a non equilibrium kinetic model accounting for deposition and release processes. The key aspects included in the E-MNM1D are clogging phenomena (i.e. reduction of porosity and permeability due to particles deposition), and the rheological properties of the carrier fluid (in this project, guar gum solution). The influence of colloid transport on porosity, permeability, and fluid viscosity is explicitly lumped into the model and the shear-thinning nature of the iron slurries is described by a modified Darcy law generalized for non Newtonian fluids. Since during the injection in wells the velocity field is not constant over the distance, E-MNM1D was modified in order to account for variable colloidal transport coefficients on flow rate thus allowing the estimation of the radius of influence during a full scale intervention. The flow and transport of MZVI slurries is solved in a radial domain for the simulation of field-scale injection, incorporating the abovementioned relevant mechanisms. The governing equations and model implementation are presented and discussed, along with examples of injection simulations. References 1. Tiraferri, A.; Sethi, R. Enhanced transport of zerovalent iron nanoparticles in saturated porous media by guar gum. J Nanopart Res 2009, 11(3), 635-645. 2. Tiraferri, A.; Chen, K.L.; Sethi, R.; Elimelech, M. Reduced aggregation and sedimentation of zero-valent iron nanoparticles in the presence of guar gum. Journal of Colloid and Interface Science 2008, 324(1-2), 71-79. 3. Dalla Vecchia, E.; Luna, M.; Sethi, R. Transport in Porous Media of Highly Concentrated Iron Micro- and Nanoparticles in the Presence of Xanthan Gum. Environmental Science & Technology 2009, 43(23), 8942-8947. 4. Tosco, T.; Gastone, F.; Sethi, R. Guar gum solutions for improved delivery of iron particles in porous media (Part 2): iron transport tests and modelling in radial geometry. Journal of Contaminant Hydrology (submitted).

Control of Screening of a Charged Particle in Electrolytic Aqueous Paul Trap

DOE Office of Scientific and Technical Information (OSTI.GOV)

Park, Jae Hyun nmn; Krstic, Predrag S

2011-01-01

Individual charged particles could be trapped and confined in the combined radio-frequency and DC quadrupole electric field of an aqueous Paul trap. Viscosity of water improves confinement and extends the range of the trap parameters which characterize the stability of the trap. Electrolyte, if present in aqueous solution, may screen the charged particle and thus partially or fully suppress electrophoretic interaction with the applied filed, possibly reducing it to a generally much weaker dielectrophoretic interaction with an induced dipole. Applying molecular dynamics simulation we show that the quadrupole field has a different affects at the electrolyte ions and at muchmore » heavier charged particle, effectively eliminating the screening effect and reinstating the electrophoretic confinement.« less

Control Of Screening Of A Charged Particle In Electrolytic Aqueous Paul Trap

DOE Office of Scientific and Technical Information (OSTI.GOV)

Park, Jae Hyun; Krstic, Predrag S.

2011-06-01

Individual charged particles could be trapped and confined by the combined radio-frequency and DC quadrupole electric field of an aqueous Paul trap. Viscosity of water improves confinement and extends the range of the trap parameters which characterize the stability of the trap. Electrolyte, if present in aqueous solution, may screen the charged particle and thus partially or fully suppress electrophoretic interaction with the applied filed, possibly reducing it to a generally much weaker dielectrophoretic interaction with an induced dipole. Applying molecular dynamics simulation we show that the quadrupole field has a different effect at the electrolyte ions and at muchmore » heavier charged particle, effectively eliminating the screening by electrolyte ions and reinstating the electrophoretic confinement.« less

Effects of solution chemistry on the sunlight inactivation of particles-associated viruses MS2.

PubMed

Wu, Xueyin; Feng, Zhe; Yuan, Baoling; Zhou, Zhenming; Li, Fei; Sun, Wenjie

2018-02-01

The inactivation efficacy of bacteriophage MS2 by simulated sunlight irradiation was investigated to understand the effects of MS2 aggregation and adsorption to particles in solutions with different components. Kaolinite and Microcystis aeruginosa were used as model inorganic and organic particles, respectively. Lower pH and di-valent ions (Ca 2+ ) were main factors on the aggregation and inactivation of MS2. In the presence of both particles, there was no significant impact on the MS2 inactivation efficacy by kaolinite (10-200mM) or Microcystis aeruginosa (10 2 -10 5 Cells/mL) in 1mM NaCl at pH 7. However at lower pH 3, MS2 aggregates formed in the particle-free and kaolinite-containing solutions, caused lower inactivation since the outer viruses of aggregation protect the inner viruses. In addition, more MS2 adsorbed on Microcystis aeruginosa at lower pH (3 and 4). Microcystis aeruginosa would act as a potential photosensitizer for ROS production to inactivate the adsorbed MS2, since extracellular organic matter (EOM) of Microcystis aeruginosa was detected in this study, which has been reported to produce ROS under solar irradiation. At pH 7, Na + had no effect on the inactivation of MS2, because MS2 was stable and dispersed even at 200mM Na + . MS2 aggregated and adsorbed on particles even at 10mM Ca 2+ and led to lower inactivation. Kaolinite cannot offer enough protection to adsorbed MS2 as aggregation and Microcystis aeruginosa acts as potential photosensitizer to produce ROS and inactivate the adsorbed MS2 at high concentration of Ca 2+ . In particle-free solution, SRNOM inhibited MS2 inactivation by shielding the sunlight and coating MS2 to increase its survival. Copyright © 2017 Elsevier B.V. All rights reserved.

Diffusive Shock Acceleration and Reconnection Acceleration Processes

NASA Astrophysics Data System (ADS)

Zank, G. P.; Hunana, P.; Mostafavi, P.; Le Roux, J. A.; Li, Gang; Webb, G. M.; Khabarova, O.; Cummings, A.; Stone, E.; Decker, R.

2015-12-01

Shock waves, as shown by simulations and observations, can generate high levels of downstream vortical turbulence, including magnetic islands. We consider a combination of diffusive shock acceleration (DSA) and downstream magnetic-island-reconnection-related processes as an energization mechanism for charged particles. Observations of electron and ion distributions downstream of interplanetary shocks and the heliospheric termination shock (HTS) are frequently inconsistent with the predictions of classical DSA. We utilize a recently developed transport theory for charged particles propagating diffusively in a turbulent region filled with contracting and reconnecting plasmoids and small-scale current sheets. Particle energization associated with the anti-reconnection electric field, a consequence of magnetic island merging, and magnetic island contraction, are considered. For the former only, we find that (i) the spectrum is a hard power law in particle speed, and (ii) the downstream solution is constant. For downstream plasmoid contraction only, (i) the accelerated spectrum is a hard power law in particle speed; (ii) the particle intensity for a given energy peaks downstream of the shock, and the distance to the peak location increases with increasing particle energy, and (iii) the particle intensity amplification for a particular particle energy, f(x,c/{c}0)/f(0,c/{c}0), is not 1, as predicted by DSA, but increases with increasing particle energy. The general solution combines both the reconnection-induced electric field and plasmoid contraction. The observed energetic particle intensity profile observed by Voyager 2 downstream of the HTS appears to support a particle acceleration mechanism that combines both DSA and magnetic-island-reconnection-related processes.

Simulations of free-solution electrophoresis of polyelectrolytes with a finite Debye length using the Debye-Hückel approximation.

PubMed

Hickey, Owen A; Shendruk, Tyler N; Harden, James L; Slater, Gary W

2012-08-31

We introduce a mesoscale simulation method based on multiparticle collision dynamics (MPCD) for the electrohydrodynamics of polyelectrolytes with finite Debye lengths. By applying the Debye-Hückel approximation to assign an effective charge to MPCD particles near charged monomers, our simulations are able to reproduce the rapid rise in the electrophoretic mobility with respect to the degree of polymerization for the shortest polymer lengths followed by a small decrease for longer polymers due to charge condensation. Moreover, these simulations demonstrate the importance of a finite Debye length in accurately determining the mobility of uniformly charged polyelectrolytes and net neutral polyampholytes.

Tango

DOE Office of Scientific and Technical Information (OSTI.GOV)

Parker, Jeffrey

Tango enables the accelerated numerical solution of the multiscale problem of self-consistent transport and turbulence. Fast turbulence results in fluxes of heat and particles that slowly change the mean profiles of temperature and density. The fluxes are computed by separate turbulence simulation codes; Tang solves for the self-consistent change in mean temperature or density given those fluxes.

Dredging for dilution: A simulation based case study in a Tidal River.

PubMed

Bilgili, Ata; Proehl, Jeffrey A; Swift, M Robinson

2016-02-01

A 2-D hydrodynamic finite element model with a Lagrangian particle module is used to investigate the effects of dredging on the hydrodynamics and the horizontal dilution of pollutant particles originating from a wastewater treatment facility (WWTF) in tidal Oyster River in New Hampshire, USA. The model is driven by the semi-diurnal (M2) tidal component and includes the effect of flooding and drying of riverine mud flats. The particle tracking method consists of tidal advection plus a horizontal random walk model of sub-grid scale turbulent processes. Our approach is to perform continuous pollutant particle releases from the outfall, simulating three different scenarios: a base-case representing the present conditions and two different dredged channel/outfall location configurations. Hydrodynamics are investigated in an Eulerian framework and Lagrangian particle dilution improvement ratios are calculated for all cases. Results show that the simulated hydrodynamics are consistent with observed conditions. Eulerian and Lagrangian residuals predict an outward path suggesting flushing of pollutants on longer (>M2) time scales. Simulated dilution maps show that, in addition to dredging, the relocation of the WWTF outfall into the dredged main channel is required for increased dilution performance. The methodology presented here can be applied to similar managerial problems in all similar systems worldwide with relatively little effort, with the combination of Lagrangian and Eulerian methods working together towards a better solution. The statistical significance brought into methodology, by using a large number of particles (16000 in this case), is to be emphasized, especially with the growing number of networked parallel computer clusters worldwide. This paper improves on the study presented in Bilgili et al., 2006b, by adding an Eulerian analysis. Copyright © 2015 Elsevier Ltd. All rights reserved.

Adaptation of multidimensional group particle tracking and particle wall-boundary condition model to the FDNS code

NASA Technical Reports Server (NTRS)

Chen, Y. S.; Farmer, R. C.

1992-01-01

A particulate two-phase flow CFD model was developed based on the FDNS code which is a pressure based predictor plus multi-corrector Navier-Stokes flow solver. Turbulence models with compressibility correction and the wall function models were employed as submodels. A finite-rate chemistry model was used for reacting flow simulation. For particulate two-phase flow simulations, a Eulerian-Lagrangian solution method using an efficient implicit particle trajectory integration scheme was developed in this study. Effects of particle-gas reaction and particle size change to agglomeration or fragmentation were not considered in this investigation. At the onset of the present study, a two-dimensional version of FDNS which had been modified to treat Lagrangian tracking of particles (FDNS-2DEL) had already been written and was operational. The FDNS-2DEL code was too slow for practical use, mainly because it had not been written in a form amenable to vectorization on the Cray, nor was the full three-dimensional form of FDNS utilized. The specific objective of this study was to reorder to calculations into long single arrays for automatic vectorization on the Cray and to implement the full three-dimensional version of FDNS to produce the FDNS-3DEL code. Since the FDNS-2DEL code was slow, a very limited number of test cases had been run with it. This study was also intended to increase the number of cases simulated to verify and improve, as necessary, the particle tracking methodology coded in FDNS.

Glass formation and unusual hygroscopic growth of iodic acid solution droplets with relevance for iodine mediated particle formation in the marine boundary layer

NASA Astrophysics Data System (ADS)

Murray, B. J.; Haddrell, A. E.; Peppe, S.; Davies, J. F.; Reid, J. P.; O'Sullivan, D.; Price, H. C.; Kumar, R.; Saunders, R. W.; Plane, J. M. C.; Umo, N. S.; Wilson, T. W.

2012-09-01

Iodine oxide particles are known to nucleate in the marine boundary layer where gas phase molecular iodine and organoiodine species are produced by macroalgae. These ultra-fine particles may then grow through the condensation of other materials to sizes where they may serve as cloud condensation nuclei. There has been some debate over the chemical identity of the initially nucleated particles. In laboratory simulations, hygroscopic measurements have been used to infer that they are composed of insoluble I2O4, while elemental analysis of laboratory generated particles suggests soluble I2O5 or its hydrated form iodic acid, HIO3 (I2O5·H2O). In this paper we explore the response of super-micron sized aqueous iodic acid solution droplets to varying humidity using both Raman microscopy and single particle electrodynamic traps. These measurements reveal that the propensity of an iodic acid solution droplet to crystallise is negligible on drying to ~0% relative humidity (RH). On applying mechanical pressure to these droplets they shatter in a manner consistent with an ultra-viscous liquid or a brittle glass. Water retention in amorphous material at low RH is important for understanding the hygroscopic growth of aerosol particles and uptake of other condensable material. Subsequent water uptake between 10 and 20% RH causes their viscosity to reduce sufficiently that the cracked droplets flow and merge. The persistence of iodic acid solution in an amorphous state, rather than a crystalline state, suggests they will more readily accommodate other condensable material and are therefore more likely to grow to sizes where they may serve as cloud condensation nuclei. On increasing the humidity to ~90% the mass of the droplets only increases by ~20% with a corresponding increase in radius of only 6%, which is remarkably small for a highly soluble material. We suggest that the small growth factor of aqueous iodic acid solution droplets is consistent with the small aerosol growth factors observed in previous experiments.

Effects of turbulent hyporheic mixing on reach-scale solute transport

NASA Astrophysics Data System (ADS)

Roche, K. R.; Li, A.; Packman, A. I.

2017-12-01

Turbulence rapidly mixes solutes and fine particles into coarse-grained streambeds. Both hyporheic exchange rates and spatial variability of hyporheic mixing are known to be controlled by turbulence, but it is unclear how turbulent mixing influences mass transport at the scale of stream reaches. We used a process-based particle-tracking model to simulate local- and reach-scale solute transport for a coarse-bed stream. Two vertical mixing profiles, one with a smooth transition from in-stream to hyporheic transport conditions and a second with enhanced turbulent transport at the sediment-water interface, were fit to steady-state subsurface concentration profiles observed in laboratory experiments. The mixing profile with enhanced interfacial transport better matched the observed concentration profiles and overall mass retention in the streambed. The best-fit mixing profiles were then used to simulate upscaled solute transport in a stream. Enhanced mixing coupled in-stream and hyporheic solute transport, causing solutes exchanged into the shallow subsurface to have travel times similar to the water column. This extended the exponential region of the in-stream solute breakthrough curve, and delayed the onset of the heavy power-law tailing induced by deeper and slower hyporheic porewater velocities. Slopes of observed power-law tails were greater than those predicted from stochastic transport theory, and also changed in time. In addition, rapid hyporheic transport velocities truncated the hyporheic residence time distribution by causing mass to exit the stream reach via subsurface advection, yielding strong exponential tempering in the in-stream breakthrough curves at the timescale of advective hyporheic transport through the reach. These results show that strong turbulent mixing across the sediment-water interface violates the conventional separation of surface and subsurface flows used in current models for solute transport in rivers. Instead, the full distribution of flow and mixing over the surface-subsurface continuum must be explicitly considered to properly interpret solute transport in coarse-bed streams.

Atomistic Simulation of High-Density Uranium Fuels

DOE PAGES

Garcés, Jorge Eduardo; Bozzolo, Guillermo

2011-01-01

We apply an atomistic modeling approach to deal with interfacial phenomena in high-density uranium fuels. The effects of Si, as additive to Al or as U-Mo-particles coating, on the behavior of the Al/U-Mo interface is modeled by using the Bozzolo-Ferrante-Smith (BFS) method for alloys. The basic experimental features characterizing the real system are identified, via simulations and atom-by-atom analysis. These include (1) the trend indicating formation of interfacial compounds, (2) much reduced diffusion of Al into U-Mo solid solution due to the high Si concentration, (3) Si depletion in the Al matrix, (4) an unexpected interaction between Mo and Simore » which inhibits Si diffusion to deeper layers in the U-Mo solid solution, and (5) the minimum amount of Si needed to perform as an effective diffusion barrier. Simulation results related to alternatives to Si dispersed in the Al matrix, such as the use of C coating of U-Mo particles or Zr instead of the Al matrix, are also shown. Recent experimental results confirmed early theoretical proposals, along the lines of the results reported in this work, showing that atomistic computational modeling could become a valuable tool to aid the experimental work in the development of nuclear fuels.« less

Stability of subsystem solutions in agent-based models

NASA Astrophysics Data System (ADS)

Perc, Matjaž

2018-01-01

The fact that relatively simple entities, such as particles or neurons, or even ants or bees or humans, give rise to fascinatingly complex behaviour when interacting in large numbers is the hallmark of complex systems science. Agent-based models are frequently employed for modelling and obtaining a predictive understanding of complex systems. Since the sheer number of equations that describe the behaviour of an entire agent-based model often makes it impossible to solve such models exactly, Monte Carlo simulation methods must be used for the analysis. However, unlike pairwise interactions among particles that typically govern solid-state physics systems, interactions among agents that describe systems in biology, sociology or the humanities often involve group interactions, and they also involve a larger number of possible states even for the most simplified description of reality. This begets the question: when can we be certain that an observed simulation outcome of an agent-based model is actually stable and valid in the large system-size limit? The latter is key for the correct determination of phase transitions between different stable solutions, and for the understanding of the underlying microscopic processes that led to these phase transitions. We show that a satisfactory answer can only be obtained by means of a complete stability analysis of subsystem solutions. A subsystem solution can be formed by any subset of all possible agent states. The winner between two subsystem solutions can be determined by the average moving direction of the invasion front that separates them, yet it is crucial that the competing subsystem solutions are characterised by a proper composition and spatiotemporal structure before the competition starts. We use the spatial public goods game with diverse tolerance as an example, but the approach has relevance for a wide variety of agent-based models.

Passive Microfluidic device for Sub Millisecond Mixing

PubMed Central

McMahon, Jay; Mohamed, Hisham; Barnard, David; Shaikh, Tanvir R.; Mannella, Carmen A.; Wagenknecht, Terence; Lu, Toh-Ming

2009-01-01

We report the investigation of a novel microfluidic mixing device to achieve submillisecond mixing. The micromixer combines two fluid streams of several microliters per second into a mixing compartment integrated with two T- type premixers and 4 butterfly-shaped in-channel mixing elements. We have employed three dimensional fluidic simulations to evaluate the mixing efficiency, and have constructed physical devices utilizing conventional microfabrication techniques. The simulation indicated thorough mixing at flow rate as low as 6 µL/s. The corresponding mean residence time is 0.44 ms for 90% of the particles simulated, or 0.49 ms for 95% of the particles simulated, respectively. The mixing efficiency of the physical device was also evaluated using fluorescein dye solutions and FluoSphere-red nanoparticles suspensions. The constructed micromixers achieved thorough mixing at the same flow rate of 6 µL/s, with the mixing indices of 96% ± 1%, and 98% ± 1% for the dye and the nanoparticle, respectively. The experimental results are consistent with the simulation data. The device demonstrated promising capabilities for time resolved studies for macromolecular dynamics of biological macromolecules. PMID:20161619

Collisionless stellar hydrodynamics as an efficient alternative to N-body methods

NASA Astrophysics Data System (ADS)

Mitchell, Nigel L.; Vorobyov, Eduard I.; Hensler, Gerhard

2013-01-01

The dominant constituents of the Universe's matter are believed to be collisionless in nature and thus their modelling in any self-consistent simulation is extremely important. For simulations that deal only with dark matter or stellar systems, the conventional N-body technique is fast, memory efficient and relatively simple to implement. However when extending simulations to include the effects of gas physics, mesh codes are at a distinct disadvantage compared to Smooth Particle Hydrodynamics (SPH) codes. Whereas implementing the N-body approach into SPH codes is fairly trivial, the particle-mesh technique used in mesh codes to couple collisionless stars and dark matter to the gas on the mesh has a series of significant scientific and technical limitations. These include spurious entropy generation resulting from discreteness effects, poor load balancing and increased communication overhead which spoil the excellent scaling in massively parallel grid codes. In this paper we propose the use of the collisionless Boltzmann moment equations as a means to model the collisionless material as a fluid on the mesh, implementing it into the massively parallel FLASH Adaptive Mesh Refinement (AMR) code. This approach which we term `collisionless stellar hydrodynamics' enables us to do away with the particle-mesh approach and since the parallelization scheme is identical to that used for the hydrodynamics, it preserves the excellent scaling of the FLASH code already demonstrated on peta-flop machines. We find that the classic hydrodynamic equations and the Boltzmann moment equations can be reconciled under specific conditions, allowing us to generate analytic solutions for collisionless systems using conventional test problems. We confirm the validity of our approach using a suite of demanding test problems, including the use of a modified Sod shock test. By deriving the relevant eigenvalues and eigenvectors of the Boltzmann moment equations, we are able to use high order accurate characteristic tracing methods with Riemann solvers to generate numerical solutions which show excellent agreement with our analytic solutions. We conclude by demonstrating the ability of our code to model complex phenomena by simulating the evolution of a two-armed spiral galaxy whose properties agree with those predicted by the swing amplification theory.

Simulation of electrokinetic flow in microfluidic channels

NASA Astrophysics Data System (ADS)

Sabur, Romena; Matin, M.

2005-08-01

Electrokinetic phenomena become an increasingly efficient fluid transport mechanism in micro- and nano-fluidic fields. These phenomena have also been applied successfully in microfluidic devices to achieve particle separation, pre-concentration and mixing. Electrokinetic is the flow produced by the action of an electric field on a fluid with a net charge, where the charged ions of fluid are able to drag the whole solution through the channels in the microfluidic device from one analyzing point to the other. We will present the simulation results of electrokinetic transports of fluid in various typical micro-channel geometries such as T-channel, Y-channel, cross channel and straight channel. In practice, high-speed micro-PIV technique is used to measure transient fluidic phenomena in a microfluidic channel. Particle Image Velocimetry (PIV) systems provide two- or three-dimensional velocity maps in flows using whole field techniques based on imaging the light scattered by small particles in the flow illuminated by a laser light sheet. The system generally consists of an epifluorescent microscope, CW laser and a high-speed CMOS of CCD camera. The flow of a liquid, (water for example), containing fluorescent particle is then analyzed in a counter microchannel by the highly accurate PIV method. One can then compare the simulated and experimental microfluidic flow due to electroosmotic effect.

Dissipative transport in superlattices within the Wigner function formalism

DOE PAGES

Jonasson, O.; Knezevic, I.

2015-07-30

Here, we employ the Wigner function formalism to simulate partially coherent, dissipative electron transport in biased semiconductor superlattices. We introduce a model collision integral with terms that describe energy dissipation, momentum relaxation, and the decay of spatial coherences (localization). Based on a particle-based solution to the Wigner transport equation with the model collision integral, we simulate quantum electronic transport at 10 K in a GaAs/AlGaAs superlattice and accurately reproduce its current density vs field characteristics obtained in experiment.

Toward efficiency in heterogeneous multispecies reactive transport modeling: A particle-tracking solution for first-order network reactions

NASA Astrophysics Data System (ADS)

Henri, Christopher; Fernàndez-Garcia, Daniel

2015-04-01

Modeling multi-species reactive transport in natural systems with strong heterogeneities and complex biochemical reactions is a major challenge for assessing groundwater polluted sites with organic and inorganic contaminants. A large variety of these contaminants react according to serial-parallel reaction networks commonly simplified by a combination of first-order kinetic reactions. In this context, a random-walk particle tracking method is presented. This method is capable of efficiently simulating the motion of particles affected by first-order network reactions in three-dimensional systems, which are represented by spatially variable physical and biochemical coefficients described at high resolution. The approach is based on the development of transition probabilities that describe the likelihood that particles belonging to a given species and location at a given time will be transformed into and moved to another species and location afterwards. These probabilities are derived from the solution matrix of the spatial moments governing equations. The method is fully coupled with reactions, free of numerical dispersion and overcomes the inherent numerical problems stemming from the incorporation of heterogeneities to reactive transport codes. In doing this, we demonstrate that the motion of particles follows a standard random walk with time-dependent effective retardation and dispersion parameters that depend on the initial and final chemical state of the particle. The behavior of effective parameters develops as a result of differential retardation effects among species. Moreover, explicit analytic solutions of the transition probability matrix and related particle motions are provided for serial reactions. An example of the effect of heterogeneity on the dechlorination of organic solvents in a three-dimensional random porous media shows that the power-law behavior typically observed in conservative tracers breakthrough curves can be largely compromised by the effect of biochemical reactions.

Toward efficiency in heterogeneous multispecies reactive transport modeling: A particle-tracking solution for first-order network reactions

NASA Astrophysics Data System (ADS)

Henri, Christopher V.; Fernàndez-Garcia, Daniel

2014-09-01

Modeling multispecies reactive transport in natural systems with strong heterogeneities and complex biochemical reactions is a major challenge for assessing groundwater polluted sites with organic and inorganic contaminants. A large variety of these contaminants react according to serial-parallel reaction networks commonly simplified by a combination of first-order kinetic reactions. In this context, a random-walk particle tracking method is presented. This method is capable of efficiently simulating the motion of particles affected by first-order network reactions in three-dimensional systems, which are represented by spatially variable physical and biochemical coefficients described at high resolution. The approach is based on the development of transition probabilities that describe the likelihood that particles belonging to a given species and location at a given time will be transformed into and moved to another species and location afterward. These probabilities are derived from the solution matrix of the spatial moments governing equations. The method is fully coupled with reactions, free of numerical dispersion and overcomes the inherent numerical problems stemming from the incorporation of heterogeneities to reactive transport codes. In doing this, we demonstrate that the motion of particles follows a standard random walk with time-dependent effective retardation and dispersion parameters that depend on the initial and final chemical state of the particle. The behavior of effective parameters develops as a result of differential retardation effects among species. Moreover, explicit analytic solutions of the transition probability matrix and related particle motions are provided for serial reactions. An example of the effect of heterogeneity on the dechlorination of organic solvents in a three-dimensional random porous media shows that the power-law behavior typically observed in conservative tracers breakthrough curves can be largely compromised by the effect of biochemical reactions.

Numerical simulation of the interaction of biological cells with an ice front during freezing

NASA Astrophysics Data System (ADS)

Carin, M.; Jaeger, M.

2001-12-01

The goal of this study is a better understanding of the interaction between cells and a solidification front during a cryopreservation process. This technique of freezing is commonly used to conserve biological material for long periods at low temperatures. However the biophysical mechanisms of cell injuries during freezing are difficult to understand because a cell is a very sophisticated microstructure interacting with its environment. We have developed a finite element model to simulate the response of cells to an advancing solidification front. A special front-tracking technique is used to compute the motion of the cell membrane and the ice front during freezing. The model solves the conductive heat transfer equation and the diffusion equation of a solute on a domain containing three phases: one or more cells, the extra-cellular solution and the growing ice. This solid phase growing from a binary salt solution rejects the solute in the liquid phase and increases the solute gradient around the cell. This induces the shrinkage of the cell. The model is used to simulate the engulfment of one cell modelling a red blood cell by an advancing solidification front initially planar or not is computed. We compare the incorporation of a cell with that of a solid particle.

Full Eulerian simulations of biconcave neo-Hookean particles in a Poiseuille flow

NASA Astrophysics Data System (ADS)

Sugiyama, Kazuyasu; , Satoshi, II; Takeuchi, Shintaro; Takagi, Shu; Matsumoto, Yoichiro

2010-03-01

For a given initial configuration of a multi-component geometry represented by voxel-based data on a fixed Cartesian mesh, a full Eulerian finite difference method facilitates solution of dynamic interaction problems between Newtonian fluid and hyperelastic material. The solid volume fraction, and the left Cauchy-Green deformation tensor are temporally updated on the Eulerian frame, respectively, to distinguish the fluid and solid phases, and to describe the solid deformation. The simulation method is applied to two- and three-dimensional motions of two biconcave neo-Hookean particles in a Poiseuille flow. Similar to the numerical study on the red blood cell motion in a circular pipe (Gong et al. in J Biomech Eng 131:074504, 2009), in which Skalak’s constitutive laws of the membrane are considered, the deformation, the relative position and orientation of a pair of particles are strongly dependent upon the initial configuration. The increase in the apparent viscosity is dependent upon the developed arrangement of the particles. The present Eulerian approach is demonstrated that it has the potential to be easily extended to larger system problems involving a large number of particles of complicated geometries.

Particle-size segregation and diffusive remixing in shallow granular avalanches

NASA Astrophysics Data System (ADS)

Gray, J. M. N. T.; Chugunov, V. A.

2006-12-01

Segregation and mixing of dissimilar grains is a problem in many industrial and pharmaceutical processes, as well as in hazardous geophysical flows, where the size-distribution can have a major impact on the local rheology and the overall run-out. In this paper, a simple binary mixture theory is used to formulate a model for particle-size segregation and diffusive remixing of large and small particles in shallow gravity-driven free-surface flows. This builds on a recent theory for the process of kinetic sieving, which is the dominant mechanism for segregation in granular avalanches provided the density-ratio and the size-ratio of the particles are not too large. The resulting nonlinear parabolic segregation remixing equation reduces to a quasi-linear hyperbolic equation in the no-remixing limit. It assumes that the bulk velocity is incompressible and that the bulk pressure is lithostatic, making it compatible with most theories used to compute the motion of shallow granular free-surface flows. In steady-state, the segregation remixing equation reduces to a logistic type equation and the ‘S’-shaped solutions are in very good agreement with existing particle dynamics simulations for both size and density segregation. Laterally uniform time-dependent solutions are constructed by mapping the segregation remixing equation to Burgers equation and using the Cole Hopf transformation to linearize the problem. It is then shown how solutions for arbitrary initial conditions can be constructed using standard methods. Three examples are investigated in which the initial concentration is (i) homogeneous, (ii) reverse graded with the coarse grains above the fines, and, (iii) normally graded with the fines above the coarse grains. Time-dependent two-dimensional solutions are also constructed for plug-flow in a semi-infinite chute.

Artificial intelligence: Collective behaviors of synthetic micromachines

NASA Astrophysics Data System (ADS)

Duan, Wentao

Synthetic nano- and micromotors function through the conversion of chemical free energy or forms of energy into mechanical motion. Ever since the first reports, such motors have been the subject of growing interest. In addition to motility in response to gradients, these motors interact with each other, resulting in emergent collective behavior like schooling, exclusion, and predator-prey. However, most of these systems only exhibit a single type of collective behavior in response to a certain stimuli. The research projects in the disseratation aim at designing synthetic micromotors that can exhibit transition between various collective behaviors in response to different stimuli, as well as quantitative understanding on the pairwise interaction and propulsion mechanism of such motors. Chapter 1 offers an overview on development of synthetic micromachines. Interactions and collective behaviors of micromotors are also summarized and included. Chapter 2 presents a silver orthophosphate microparticle system that exhibits collective behaviors. Transition between two collective patterns, clustering and dispersion, can be triggered by shift in chemical equilibrium upon the addition or removal of ammonia, in response to UV light, or under two orthogonal stimuli (UV and acoustic field) and powering mechanisms. The transitions can be explained by the self-diffusiophoresis mechanism resulting from either ionic or neutral solute gradients. Potential applications of the reported system in logic gates, microscale pumping, and hierarchical assembly have been demonstrated. Chapter 3 introduces a self-powered oscillatory micromotor system in which active colloids form clusters whose size changes periodically. The system consists of an aqueous suspension of silver orthophosphate particles under UV radiation, in the presence of a mixture of glucose and hydrogen peroxide. The colloid particles first attract with each other to form clusters. After a lag time of around 5min, chemical oscillation initiates, and triggers periodic change of the associated self-diffusiophoretic effects as well as interactions between particles. As a result, dispersion and clustering of particles take place alternatively, and sizes of colloidal clusters vary periodically together with local colloid concentration, formulating a namely "colloidal clock". In the system, oscillation can propagate from individual clusters to nearby clusters, and there can exist more than one oscillation frequencies in one system, possibly due to different local particle concentrations or cluster size. Chapter 4 quantitatively investigates the influence of pairwise interaction between motors on their diffusional behaviors by analyzing motion of light-powered silver chloride particles. Powered by UV light, nano/micrometer-sized silver chloride (AgCl) particles exhibit autonomous movement and form "schools" in aqueous solution. Motion of these AgCl particles are tracked and analyzed. AgCl particles exhibit ballistic motion at short time intervals that transition to enhanced diffusive motion as the time interval is increased. The onset of this transition was found to occur more quickly for particles with more neighbors. If the active particles became "trapped" in a formed "school", the diffusive behavior further changes to subdiffusion. The correlation between these transitions and the number of neighboring particles was verified by simulation, and confirms the influence of pairwise interaction between motors. Chapter 5 aims at quantitative understanding on the self-diffusiophoresis propulsion mechanism through numerical simulation with COMSOL Multiphysics. A self-powered micropump based on ion-exchange is chosen as the experimental model system. Weakly acidicform ion-exchange resin can function as self-powered micropumps in aqueous solution, manipulating fluid flow at vicinity and transporting inert tracer colloids. Pumping direction in the system can be dynamically altered in response to pH change: lower pH leads to outward pumping, and higer pH results in inward particle motion. A COMSOL Multiphysics model is built with different boundary conditions and parameters, in accordance with the experimental system. The reasonable agreement between experimental and simulation results confirms self-diffusiophoresis as the powering mechanism. By varing parameters, the model also suggests possible routes to tune the performance of the micropump. COMSOL simulations on micropumps that are based on density-driven mechanism are also included.

Particle Interactions Mediated by Dynamical Networks: Assessment of Macroscopic Descriptions

NASA Astrophysics Data System (ADS)

Barré, J.; Carrillo, J. A.; Degond, P.; Peurichard, D.; Zatorska, E.

2018-02-01

We provide a numerical study of the macroscopic model of Barré et al. (Multiscale Model Simul, 2017, to appear) derived from an agent-based model for a system of particles interacting through a dynamical network of links. Assuming that the network remodeling process is very fast, the macroscopic model takes the form of a single aggregation-diffusion equation for the density of particles. The theoretical study of the macroscopic model gives precise criteria for the phase transitions of the steady states, and in the one-dimensional case, we show numerically that the stationary solutions of the microscopic model undergo the same phase transitions and bifurcation types as the macroscopic model. In the two-dimensional case, we show that the numerical simulations of the macroscopic model are in excellent agreement with the predicted theoretical values. This study provides a partial validation of the formal derivation of the macroscopic model from a microscopic formulation and shows that the former is a consistent approximation of an underlying particle dynamics, making it a powerful tool for the modeling of dynamical networks at a large scale.

Boundary based on exchange symmetry theory for multilevel simulations. I. Basic theory.

PubMed

Shiga, Motoyuki; Masia, Marco

2013-07-28

In this paper, we lay the foundations for a new method that allows multilevel simulations of a diffusive system, i.e., a system where a flux of particles through the boundaries might disrupt the primary region. The method is based on the use of flexible restraints that maintain the separation between inner and outer particles. It is shown that, by introducing a bias potential that accounts for the exchange symmetry of the system, the correct statistical distribution is preserved. Using a toy model consisting of non-interacting particles in an asymmetric potential well, we prove that the method is formally exact, and that it could be simplified by considering only up to a couple of particle exchanges without a loss of accuracy. A real-world test is then made by considering a hybrid MM(∗)/MM calculation of cesium ion in water. In this case, the single exchange approximation is sound enough that the results superimpose to the exact solutions. Potential applications of this method to many different hybrid QM/MM systems are discussed, as well as its limitations and strengths in comparison to existing approaches.

Particle Interactions Mediated by Dynamical Networks: Assessment of Macroscopic Descriptions.

PubMed

Barré, J; Carrillo, J A; Degond, P; Peurichard, D; Zatorska, E

2018-01-01

We provide a numerical study of the macroscopic model of Barré et al. (Multiscale Model Simul, 2017, to appear) derived from an agent-based model for a system of particles interacting through a dynamical network of links. Assuming that the network remodeling process is very fast, the macroscopic model takes the form of a single aggregation-diffusion equation for the density of particles. The theoretical study of the macroscopic model gives precise criteria for the phase transitions of the steady states, and in the one-dimensional case, we show numerically that the stationary solutions of the microscopic model undergo the same phase transitions and bifurcation types as the macroscopic model. In the two-dimensional case, we show that the numerical simulations of the macroscopic model are in excellent agreement with the predicted theoretical values. This study provides a partial validation of the formal derivation of the macroscopic model from a microscopic formulation and shows that the former is a consistent approximation of an underlying particle dynamics, making it a powerful tool for the modeling of dynamical networks at a large scale.

Re-solution of xenon clusters in plutonium dioxide under the collision cascade impact: A molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Seitov, D. D.; Nekrasov, K. A.; Kupryazhkin, A. Ya.; Gupta, S. K.; Akilbekov, A. T.

2017-09-01

The interaction of xenon clusters with the collision cascades in the PuO2 crystals is investigated using the molecular dynamics simulation and the approximation of the pair interaction potentials. The potentials of interaction of Xe atoms with the surrounding particles in the crystal lattice are suggested, that are valid in the range of high collision energies. The cascades created by the recoil 235U ions formed as the plutonium α-decay product are considered, and the influence of such cascades on the structure of the xenon clusters is analyzed. It is shown, that the cascade-cluster interaction leads to release of the xenon atoms from the clusters and their subsequent re-solution in the crystal bulk.

Zero-gravity aerosol behavior

NASA Technical Reports Server (NTRS)

Edwards, H. W.

1981-01-01

The feasibility and scientific benefits of a zero gravity aerosol study in an orbiting laboratory were examined. A macroscopic model was devised to deal with the simultaneous effects of diffusion and coagulation of particles in the confined aerosol. An analytical solution was found by treating the particle coagulation and diffusion constants as ensemble parameters and employing a transformation of variables. The solution was used to carry out simulated zero gravity aerosol decay experiments in a compact cylindrical chamber. The results demonstrate that the limitations of physical space and time imposed by the orbital situation are not prohibitive in terms of observing the history of an aerosol confined under zero gravity conditions. While the absence of convective effects would be a definite benefit for the experiment, the mathematical complexity of the problem is not greatly reduced when the gravitational term drops out of the equation. Since the model does not deal directly with the evolution of the particle size distribution, it may be desirable to develop more detailed models before undertaking an orbital experiment.

Particle dynamics in a viscously decaying cat's eye: The effect of finite Schmidt numbers

NASA Astrophysics Data System (ADS)

Newton, P. K.; Meiburg, Eckart

1991-05-01

The dynamics and mixing of passive marker particles for the model problem of a decaying cat's eye flow is studied. The flow field corresponds to Stuart's one-parameter family of solutions [J. Fluid Mech. 29, 417 (1967)]. It is time dependent as a result of viscosity, which is modeled by allowing the free parameter to depend on time according to the self-similar solution of the Navier-Stokes equations for an isolated point vortex. Particle diffusion is numerically simulated by a random walk model. While earlier work had shown that, for small values of time over Reynolds number t/Re≪1, the interval length characterizing the formation of lobes of fluid escaping from the cat's eye scales as Re-1/2, the present study shows that, for the case of diffusive effects and t/Pe≪1, the scaling follows Pe-1/4. A simple argument, taking into account streamline convergence and divergence in different parts of the flow field, explains the Pe-1/4 scaling.

Intercomparison of 3D pore-scale flow and solute transport simulation methods

DOE PAGES

Mehmani, Yashar; Schoenherr, Martin; Pasquali, Andrea; ...

2015-09-28

Multiple numerical approaches have been developed to simulate porous media fluid flow and solute transport at the pore scale. These include 1) methods that explicitly model the three-dimensional geometry of pore spaces and 2) methods that conceptualize the pore space as a topologically consistent set of stylized pore bodies and pore throats. In previous work we validated a model of the first type, using computational fluid dynamics (CFD) codes employing a standard finite volume method (FVM), against magnetic resonance velocimetry (MRV) measurements of pore-scale velocities. Here we expand that validation to include additional models of the first type based onmore » the lattice Boltzmann method (LBM) and smoothed particle hydrodynamics (SPH), as well as a model of the second type, a pore-network model (PNM). The PNM approach used in the current study was recently improved and demonstrated to accurately simulate solute transport in a two-dimensional experiment. While the PNM approach is computationally much less demanding than direct numerical simulation methods, the effect of conceptualizing complex three-dimensional pore geometries on solute transport in the manner of PNMs has not been fully determined. We apply all four approaches (FVM-based CFD, LBM, SPH and PNM) to simulate pore-scale velocity distributions and (for capable codes) nonreactive solute transport, and intercompare the model results. Comparisons are drawn both in terms of macroscopic variables (e.g., permeability, solute breakthrough curves) and microscopic variables (e.g., local velocities and concentrations). Generally good agreement was achieved among the various approaches, but some differences were observed depending on the model context. The intercomparison work was challenging because of variable capabilities of the codes, and inspired some code enhancements to allow consistent comparison of flow and transport simulations across the full suite of methods. This paper provides support for confidence in a variety of pore-scale modeling methods and motivates further development and application of pore-scale simulation methods.« less

Intercomparison of 3D pore-scale flow and solute transport simulation methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Xiaofan; Mehmani, Yashar; Perkins, William A.

2016-09-01

Multiple numerical approaches have been developed to simulate porous media fluid flow and solute transport at the pore scale. These include 1) methods that explicitly model the three-dimensional geometry of pore spaces and 2) methods that conceptualize the pore space as a topologically consistent set of stylized pore bodies and pore throats. In previous work we validated a model of the first type, using computational fluid dynamics (CFD) codes employing a standard finite volume method (FVM), against magnetic resonance velocimetry (MRV) measurements of pore-scale velocities. Here we expand that validation to include additional models of the first type based onmore » the lattice Boltzmann method (LBM) and smoothed particle hydrodynamics (SPH), as well as a model of the second type, a pore-network model (PNM). The PNM approach used in the current study was recently improved and demonstrated to accurately simulate solute transport in a two-dimensional experiment. While the PNM approach is computationally much less demanding than direct numerical simulation methods, the effect of conceptualizing complex three-dimensional pore geometries on solute transport in the manner of PNMs has not been fully determined. We apply all four approaches (FVM-based CFD, LBM, SPH and PNM) to simulate pore-scale velocity distributions and (for capable codes) nonreactive solute transport, and intercompare the model results. Comparisons are drawn both in terms of macroscopic variables (e.g., permeability, solute breakthrough curves) and microscopic variables (e.g., local velocities and concentrations). Generally good agreement was achieved among the various approaches, but some differences were observed depending on the model context. The intercomparison work was challenging because of variable capabilities of the codes, and inspired some code enhancements to allow consistent comparison of flow and transport simulations across the full suite of methods. This study provides support for confidence in a variety of pore-scale modeling methods and motivates further development and application of pore-scale simulation methods.« less

The bar-halo interaction - I. From fundamental dynamics to revised N-body requirements

NASA Astrophysics Data System (ADS)

Weinberg, Martin D.; Katz, Neal

2007-02-01

A galaxy remains near equilibrium for most of its history. Only through resonances can non-axisymmetric features, such as spiral arms and bars, exert torques over large scales and change the overall structure of the galaxy. In this paper, we describe the resonant interaction mechanism in detail, derive explicit criteria for the particle number required to simulate these dynamical processes accurately using N-body simulations, and illustrate them with numerical experiments. To do this, we perform a direct numerical solution of perturbation theory, in short, by solving for each orbit in an ensemble and make detailed comparisons with N-body simulations. The criteria include: sufficient particle coverage in phase space near the resonance and enough particles to minimize gravitational potential fluctuations that will change the dynamics of the resonant encounter. These criteria are general in concept and can be applied to any dynamical interaction. We use the bar-halo interaction as our primary example owing to its technical simplicity and astronomical ubiquity. Some of our more surprising findings are as follows. First, the inner Lindblad like resonance, responsible for coupling the bar to the central halo cusp, requires more than equal-mass particles within the virial radius or inside the bar radius for a Milky Way like bar in a Navarro, Frenk & White profile. Secondly, orbits that linger near the resonance receive more angular momentum than orbits that move through the resonance quickly. Small-scale fluctuations present in state-of-the-art particle-particle simulations can knock orbits out of resonance, preventing them from lingering and, thereby, decrease the torque per orbit. This can be offset by the larger number of orbits affected by the resonance due to the diffusion. However, noise from orbiting substructure remains at least an order of magnitude too small to be of consequence. Applied to N-body simulations, the required particle numbers are sufficiently high for scenarios of interest that apparent convergence in particle number is misleading: the convergence with N may still be in the noise-dominated regime. State-of-the-art simulations are not adequate to follow all aspects of secular evolution driven by the bar-halo interaction. It is not possible to derive particle number requirements that apply to all situations, for example, more subtle interactions may be even more difficult to simulate. Therefore, we present a procedure to test the requirements for individual N-body codes to the actual problem of interest.

GPU Acceleration of Mean Free Path Based Kernel Density Estimators for Monte Carlo Neutronics Simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Burke, TImothy P.; Kiedrowski, Brian C.; Martin, William R.

Kernel Density Estimators (KDEs) are a non-parametric density estimation technique that has recently been applied to Monte Carlo radiation transport simulations. Kernel density estimators are an alternative to histogram tallies for obtaining global solutions in Monte Carlo tallies. With KDEs, a single event, either a collision or particle track, can contribute to the score at multiple tally points with the uncertainty at those points being independent of the desired resolution of the solution. Thus, KDEs show potential for obtaining estimates of a global solution with reduced variance when compared to a histogram. Previously, KDEs have been applied to neutronics formore » one-group reactor physics problems and fixed source shielding applications. However, little work was done to obtain reaction rates using KDEs. This paper introduces a new form of the MFP KDE that is capable of handling general geometries. Furthermore, extending the MFP KDE to 2-D problems in continuous energy introduces inaccuracies to the solution. An ad-hoc solution to these inaccuracies is introduced that produces errors smaller than 4% at material interfaces.« less

Heterogeneous ice nucleation of α-pinene SOA particles before and after ice cloud processing

NASA Astrophysics Data System (ADS)

Wagner, Robert; Höhler, Kristina; Huang, Wei; Kiselev, Alexei; Möhler, Ottmar; Mohr, Claudia; Pajunoja, Aki; Saathoff, Harald; Schiebel, Thea; Shen, Xiaoli; Virtanen, Annele

2017-05-01

The ice nucleation ability of α-pinene secondary organic aerosol (SOA) particles was investigated at temperatures between 253 and 205 K in the Aerosol Interaction and Dynamics in the Atmosphere cloud simulation chamber. Pristine SOA particles were nucleated and grown from pure gas precursors and then subjected to repeated expansion cooling cycles to compare their intrinsic ice nucleation ability during the first nucleation event with that observed after ice cloud processing. The unprocessed α-pinene SOA particles were found to be inefficient ice-nucleating particles at cirrus temperatures, with nucleation onsets (for an activated fraction of 0.1%) as high as for the homogeneous freezing of aqueous solution droplets. Ice cloud processing at temperatures below 235 K only marginally improved the particles' ice nucleation ability and did not significantly alter their morphology. In contrast, the particles' morphology and ice nucleation ability was substantially modified upon ice cloud processing in a simulated convective cloud system, where the α-pinene SOA particles were first activated to supercooled cloud droplets and then froze homogeneously at about 235 K. As evidenced by electron microscopy, the α-pinene SOA particles adopted a highly porous morphology during such a freeze-drying cycle. When probing the freeze-dried particles in succeeding expansion cooling runs in the mixed-phase cloud regime up to 253 K, the increase in relative humidity led to a collapse of the porous structure. Heterogeneous ice formation was observed after the droplet activation of the collapsed, freeze-dried SOA particles, presumably caused by ice remnants in the highly viscous material or the larger surface area of the particles.

Coherent pulses in the diffusive transport of charged particles`

NASA Technical Reports Server (NTRS)

Kota, J.

1994-01-01

We present exact solutions to the diffusive transport of charged particles following impulsive injection for a simple model of scattering. A modified, two-parameter relaxation-time model is considered that simulates the low rate of scattering through perpendicular pitch-angle. Scattering is taken to be isotropic within each of the foward- and backward-pointing hemispheres, respectively, but, at the same time, a reduced rate of sccattering is assumed from one hemisphere to the other one. By applying a technique of Fourier- and Laplace-transform, the inverse transformation can be performed and exact solutions can be reached. By contrast with the first, and so far only exact solutions of Federov and Shakov, this wider class of solutions gives rise to coherent pulses to appear. The present work addresses omnidirectional densities for isotropic injection from an instantaneous and localized source. The dispersion relations are briefly discussed. We find, for this particular model, two diffusive models to exist up to a certain limiting wavenumber. The corresponding eigenvalues are real at the lowest wavenumbers. Complex eigenvalues, which are responsible for coherent pulses, appear at higher wavenumbers.

Coupled discrete element and finite volume solution of two classical soil mechanics problems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Feng; Drumm, Eric; Guiochon, Georges A

One dimensional solutions for the classic critical upward seepage gradient/quick condition and the time rate of consolidation problems are obtained using coupled routines for the finite volume method (FVM) and discrete element method (DEM), and the results compared with the analytical solutions. The two phase flow in a system composed of fluid and solid is simulated with the fluid phase modeled by solving the averaged Navier-Stokes equation using the FVM and the solid phase is modeled using the DEM. A framework is described for the coupling of two open source computer codes: YADE-OpenDEM for the discrete element method and OpenFOAMmore » for the computational fluid dynamics. The particle-fluid interaction is quantified using a semi-empirical relationship proposed by Ergun [12]. The two classical verification problems are used to explore issues encountered when using coupled flow DEM codes, namely, the appropriate time step size for both the fluid and mechanical solution processes, the choice of the viscous damping coefficient, and the number of solid particles per finite fluid volume.« less

A Theory for Self-consistent Acceleration of Energetic Charged Particles by Dynamic Small-scale Flux Ropes

NASA Astrophysics Data System (ADS)

le Roux, J. A.; Zank, G. P.; Khabarova, O.; Webb, G. M.

2016-12-01

Simulations of charged particle acceleration in turbulent plasma regions with numerous small-scale contracting and merging (reconnecting) magnetic islands/flux ropes emphasize the key role of temporary particle trapping in these structures for efficient acceleration that can result in power-law spectra. In response, a comprehensive kinetic transport theory framework was developed by Zank et al. and le Roux et al. to capture the essential physics of energetic particle acceleration in solar wind regions containing numerous dynamic small-scale flux ropes. Examples of test particle solutions exhibiting hard power-law spectra for energetic particles were presented in recent publications by both Zank et al. and le Roux et al.. However, the considerable pressure in the accelerated particles suggests the need for expanding the kinetic transport theory to enable a self-consistent description of energy exchange between energetic particles and small-scale flux ropes. We plan to present the equations of an expanded kinetic transport theory framework that will enable such a self-consistent description.

An interdiffusional model for prediction of the interaction layer growth in the system uranium molybdenum/aluminum

NASA Astrophysics Data System (ADS)

Soba, A.; Denis, A.

2007-03-01

The codes PLACA and DPLACA, elaborated in this working group, simulate the behavior of a plate-type fuel containing in its core a foil of monolithic or dispersed fissile material, respectively, under normal operation conditions of a research reactor. Dispersion fuels usually consist of ceramic particles of a uranium compound in a high thermal conductivity matrix. The use of particles of a U-Mo alloy in a matrix of Al requires especially devoted subroutines able to simulate the growth of the interaction layer that develops between the particles and the matrix. A model is presented in this work that gives account of these particular phenomena. It is based on the assumption that diffusion of U and Al through the layer is the rate-determining step. Two moving interfaces separate the growing reaction layer from the original phases. The kinetics of these boundaries are solved as Stefan problems. In order to test the model and the associated code, some previous, simpler problems corresponding to similar systems for which analytical solutions or experimental data are known were simulated. Experiments performed with planar U-Mo/Al diffusion couples are reported in the literature, which purpose is to obtain information on the system parameters. These experiments were simulated with PLACA. Results of experiments performed with U-Mo particles disperse in Al either without or with irradiation, published in the open literature were simulated with DPLACA. A satisfactory prediction of the whole reaction layer thickness and of the individual fractions corresponding to alloy and matrix consumption was obtained.

Close packing in curved space by simulated annealing

NASA Astrophysics Data System (ADS)

Wille, L. T.

1987-12-01

The problem of packing spheres of a maximum radius on the surface of a four-dimensional hypersphere is considered. It is shown how near-optimal solutions can be obtained by packing soft spheres, modelled as classical particles interacting under an inverse power potential, followed by a subsequent hardening of the interaction. In order to avoid trapping in high-lying local minima, the simulated annealing method is used to optimise the soft-sphere packing. Several improvements over other work (based on local optimisation of random initial configurations of hard spheres) have been found. The freezing behaviour of this system is discussed as a function of particle number, softness of the potential and cooling rate. Apart from their geometric interest, these results are useful in the study of topological frustration, metallic glasses and quasicrystals.

Solution and Aging of MAR-M246 Nickel-Based Superalloy

NASA Astrophysics Data System (ADS)

Baldan, Renato; da Silva, Antonio Augusto Araújo Pinto; Nunes, Carlos Angelo; Couto, Antonio Augusto; Gabriel, Sinara Borborema; Alkmin, Luciano Braga

2017-02-01

Solution and aging heat-treatments play a key role for the application of the superalloys. The aim of this work is to evaluate the microstructure of the MAR-M246 nickel-based superalloy solutioned at 1200 and 1250 °C for 330 min and aged at 780, 880 and 980 °C for 5, 20 and 80 h. The γ' solvus, solidus and liquidus temperatures were calculated with the aid of the JMatPro software (Ni database). The as-cast and heat-treated samples were characterized by SEM/EDS and SEM-FEG. The γ' size precipitated in the aged samples was measured and compared with JMatPro simulations. The results have shown that the sample solutioned at 1250 °C for 330 min showed a very homogeneous γ matrix with carbides and cubic γ' precipitates uniformly distributed. The mean γ' size of aged samples at 780 and 880 °C for 5, 20 and 80 h did not present significant differences when compared to the solutioned sample. However, a significant increasing in the γ' particles was observed at 980 °C, evidenced by the large mean size of these particles after 80 h of aging heat-treatment.

Simulation of bipolar charge transport in nanocomposite polymer films

NASA Astrophysics Data System (ADS)

Lean, Meng H.; Chu, Wei-Ping L.

2015-03-01

This paper describes 3D particle-in-cell simulation of bipolar charge injection and transport through nanocomposite film comprised of ferroelectric ceramic nanofillers in an amorphous polymer matrix. The classical electrical double layer (EDL) model for a monopolar core is extended (eEDL) to represent the nanofiller by replacing it with a dipolar core. Charge injection at the electrodes assumes metal-polymer Schottky emission at low to moderate fields and Fowler-Nordheim tunneling at high fields. Injected particles migrate via field-dependent Poole-Frenkel mobility and recombine with Monte Carlo selection. The simulation algorithm uses a boundary integral equation method for solution of the Poisson equation coupled with a second-order predictor-corrector scheme for robust time integration of the equations of motion. The stability criterion of the explicit algorithm conforms to the Courant-Friedrichs-Levy limit assuring robust and rapid convergence. The model is capable of simulating a wide dynamic range spanning leakage current to pre-breakdown. Simulation results for BaTiO3 nanofiller in amorphous polymer matrix indicate that charge transport behavior depend on nanoparticle polarization with anti-parallel orientation showing the highest leakage conduction and therefore lowest level of charge trapping in the interaction zone. Charge recombination is also highest, at the cost of reduced leakage conduction charge. The eEDL model predicts the meandering pathways of charge particle trajectories.

A parallel electrostatic Particle-in-Cell method on unstructured tetrahedral grids for large-scale bounded collisionless plasma simulations

NASA Astrophysics Data System (ADS)

Averkin, Sergey N.; Gatsonis, Nikolaos A.

2018-06-01

An unstructured electrostatic Particle-In-Cell (EUPIC) method is developed on arbitrary tetrahedral grids for simulation of plasmas bounded by arbitrary geometries. The electric potential in EUPIC is obtained on cell vertices from a finite volume Multi-Point Flux Approximation of Gauss' law using the indirect dual cell with Dirichlet, Neumann and external circuit boundary conditions. The resulting matrix equation for the nodal potential is solved with a restarted generalized minimal residual method (GMRES) and an ILU(0) preconditioner algorithm, parallelized using a combination of node coloring and level scheduling approaches. The electric field on vertices is obtained using the gradient theorem applied to the indirect dual cell. The algorithms for injection, particle loading, particle motion, and particle tracking are parallelized for unstructured tetrahedral grids. The algorithms for the potential solver, electric field evaluation, loading, scatter-gather algorithms are verified using analytic solutions for test cases subject to Laplace and Poisson equations. Grid sensitivity analysis examines the L2 and L∞ norms of the relative error in potential, field, and charge density as a function of edge-averaged and volume-averaged cell size. Analysis shows second order of convergence for the potential and first order of convergence for the electric field and charge density. Temporal sensitivity analysis is performed and the momentum and energy conservation properties of the particle integrators in EUPIC are examined. The effects of cell size and timestep on heating, slowing-down and the deflection times are quantified. The heating, slowing-down and the deflection times are found to be almost linearly dependent on number of particles per cell. EUPIC simulations of current collection by cylindrical Langmuir probes in collisionless plasmas show good comparison with previous experimentally validated numerical results. These simulations were also used in a parallelization efficiency investigation. Results show that the EUPIC has efficiency of more than 80% when the simulation is performed on a single CPU from a non-uniform memory access node and the efficiency is decreasing as the number of threads further increases. The EUPIC is applied to the simulation of the multi-species plasma flow over a geometrically complex CubeSat in Low Earth Orbit. The EUPIC potential and flowfield distribution around the CubeSat exhibit features that are consistent with previous simulations over simpler geometrical bodies.

Bounded fractional diffusion in geological media: Definition and Lagrangian approximation

NASA Astrophysics Data System (ADS)

Zhang, Yong; Green, Christopher T.; LaBolle, Eric M.; Neupauer, Roseanna M.; Sun, HongGuang

2016-11-01

Spatiotemporal fractional-derivative models (FDMs) have been increasingly used to simulate non-Fickian diffusion, but methods have not been available to define boundary conditions for FDMs in bounded domains. This study defines boundary conditions and then develops a Lagrangian solver to approximate bounded, one-dimensional fractional diffusion. Both the zero-value and nonzero-value Dirichlet, Neumann, and mixed Robin boundary conditions are defined, where the sign of Riemann-Liouville fractional derivative (capturing nonzero-value spatial-nonlocal boundary conditions with directional superdiffusion) remains consistent with the sign of the fractional-diffusive flux term in the FDMs. New Lagrangian schemes are then proposed to track solute particles moving in bounded domains, where the solutions are checked against analytical or Eulerian solutions available for simplified FDMs. Numerical experiments show that the particle-tracking algorithm for non-Fickian diffusion differs from Fickian diffusion in relocating the particle position around the reflective boundary, likely due to the nonlocal and nonsymmetric fractional diffusion. For a nonzero-value Neumann or Robin boundary, a source cell with a reflective face can be applied to define the release rate of random-walking particles at the specified flux boundary. Mathematical definitions of physically meaningful nonlocal boundaries combined with bounded Lagrangian solvers in this study may provide the only viable techniques at present to quantify the impact of boundaries on anomalous diffusion, expanding the applicability of FDMs from infinite domains to those with any size and boundary conditions.

Recovering Rare Earth Elements from Aqueous Solution with Porous Amine–Epoxy Networks

DOE PAGES

Wilfong, Walter Christopher; Kail, Brian W.; Bank, Tracy L.; ...

2017-05-12

Recovering aqueous rare earth elements (REEs) from domestic water sources is one key strategy to diminish the U.S.’s foreign reliance of these precious commodities. Herein, we synthesized an array of porous, amine–epoxy monolith and particle REE recovery sorbents from different polyamine, namely tetraethylenepentamine, and diepoxide (E2), triepoxide (E3), and tetra-epoxide (E4) monomer combinations via a polymer-induced phase separation (PIPS) method. The polyamines provided -NH 2 (primary amine) plus -NH (secondary amine) REE adsorption sites, which were partially reacted with C–O–C (epoxide) groups at different amine/epoxide ratios to precipitate porous materials that exhibited a wide range of apparent porosities and REEmore » recoveries/affinities. Specifically, polymer particles (ground monoliths) were tested for their recovery of La 3+, Nd 3+, Eu 3+, Dy 3+, and Yb 3+ (Ln 3+) species from ppm-level, model REE solutions (pH ≈ 2.4, 5.5, and 6.4) and a ppb-level, simulated acid mine drainage (AMD) solution (pH ≈ 2.6). Screening the sorbents revealed that E3/TEPA-88 (88% theoretical reaction of -NH 2 plus -NH) recovered, overall, the highest percentage of Ln 3+ species of all particles from model 100 ppm- and 500 ppm-concentrated REE solutions. Water swelling (monoliths) and ex situ, diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) (ground monoliths/particles) data revealed the high REE uptake by the optimized particles was facilitated by effective distribution of amine and hydroxyl groups within a porous, phase-separated polymer network. In situ DRIFTS results clarified that phase separation, in part, resulted from polymerization of the TEPA-E3 (N-N-diglycidyl-4-glycidyloxyaniline) species in the porogen via C–N bond formation, especially at higher temperatures. Most importantly, the E3/TEPA-88 material cyclically recovered >93% of ppb-level Ln 3+ species from AMD solution in a recovery–strip–recovery scheme, highlighting the efficacy of these materials for practical applications.« less

Sorption of 3,3',4,4'-tetrachlorobiphenyl by microplastics: A case study of polypropylene.

PubMed

Zhan, Zhiwei; Wang, Jundong; Peng, Jinping; Xie, Qilai; Huang, Ying; Gao, Yifan

2016-09-15

Though plastics show good chemical inertness, they could sorb polychlorinated biphenyls (PCBs) and other toxic pollutants from the surrounding environment. Thus, ingestion of microplastics by marine organisms potentially enhances the transport and bioavailability of toxic chemicals. However, there is lack of studies on the sorption capacity, mechanism and factors affecting the sorption behavior. Here, sorption of PCBs by microplastics in the simulated seawater was studied using the batch oscillation equilibration technique, in which polypropylene (PP) and 3,3',4,4'-tetrachlorobiphenyl (PCB77) acted as model plastic and PCB, respectively. Factors including particle size, temperature and solution environment were investigated. Results showed that, equilibrium sorption time is about 8h and sorption capacity increase with decreasing particle size and temperature. Different sorption capacity in three solution environments was observed. Equilibrium data in three solution environments fitted very well to the Langmuir sorption model, indicating chemical sorption is the predominant mechanism. Copyright © 2016 Elsevier Ltd. All rights reserved.

In vitro behaviour of three biocompatible glasses in composite implants.

PubMed

Varila, Leena; Lehtonen, Timo; Tuominen, Jukka; Hupa, Mikko; Hupa, Leena

2012-10-01

Poly(L,DL-lactide) composites containing filler particles of bioactive glasses 45S5 and S53P4 were compared with a composite containing a slowly dissolving glass S68. The in vitro reactivity of the composites was studied in simulated body fluid, Tris-buffered solution, and phosphate buffered saline. The high processing temperature induced thermal degradation giving cavities in the composites containing 45S5 and S53P4, while good adhesion of S68 to the polymer was observed. The cavities partly affected the in vitro reactivity of the composites. The degradation of the composites containing the bioactive glasses was faster in phosphate buffered saline than in the two other solutions. Hydroxyapatite precipitation suggesting bone tissue bonding capability was observed on these two composites in all three solutions. The slower dissolution of S68 glass particles and the limited hydroxyapatite precipitation suggested that this glass has potential as a reinforcing composition with the capability to guide bone tissue growth in biodegradable polymer composites.

Status and path to a final EUVL reticle-handling solution

NASA Astrophysics Data System (ADS)

He, Long; Orvek, Kevin; Seidel, Phil; Wurm, Stefan; Underwood, Jon; Betancourt, Ernie

2007-03-01

In extreme ultraviolet lithography (EUVL), the lack of a suitable material to build conventional pellicles calls for industry standardization of new techniques for protection and handling throughout the reticle's lifetime. This includes reticle shipping, robotic handling, in-fab transport, storage, and uses in atmospheric environments for metrology and vacuum environments for EUV exposure. In this paper, we review the status of the industry-wide progress in developing EUVL reticle-handling solutions. We show the industry's leading reticle carrier approaches for particle-free protection, such as improvements in conventional single carrier designs and new EUVL-specific carrier concepts, including variations on a removable pellicle. Our test indicates dual pod approach of the removable pellicle led to nearly particle-free use during a simulated life cycle, at ~50nm inspection sensitivity. We will provide an assessment of the remaining technical challenges facing EUVL reticle-handling technology. Finally, we will review the progress of the SEMI EUVL Reticle-handling Task Force in its efforts to standardize a final EUV reticle protection and handling solution.

Computational Fluid Dynamics Investigation of Human Aspiration in Low Velocity Air: Orientation Effects on Nose-Breathing Simulations

PubMed Central

Anderson, Kimberly R.; Anthony, T. Renée

2014-01-01

An understanding of how particles are inhaled into the human nose is important for developing samplers that measure biologically relevant estimates of exposure in the workplace. While previous computational mouth-breathing investigations of particle aspiration have been conducted in slow moving air, nose breathing still required exploration. Computational fluid dynamics was used to estimate nasal aspiration efficiency for an inhaling humanoid form in low velocity wind speeds (0.1–0.4 m s−1). Breathing was simplified as continuous inhalation through the nose. Fluid flow and particle trajectories were simulated over seven discrete orientations relative to the oncoming wind (0, 15, 30, 60, 90, 135, 180°). Sensitivities of the model simplification and methods were assessed, particularly the placement of the recessed nostril surface and the size of the nose. Simulations identified higher aspiration (13% on average) when compared to published experimental wind tunnel data. Significant differences in aspiration were identified between nose geometry, with the smaller nose aspirating an average of 8.6% more than the larger nose. Differences in fluid flow solution methods accounted for 2% average differences, on the order of methodological uncertainty. Similar trends to mouth-breathing simulations were observed including increasing aspiration efficiency with decreasing freestream velocity and decreasing aspiration with increasing rotation away from the oncoming wind. These models indicate nasal aspiration in slow moving air occurs only for particles <100 µm. PMID:24665111

CRPropa 3.1—a low energy extension based on stochastic differential equations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Merten, Lukas; Tjus, Julia Becker; Eichmann, Björn

The propagation of charged cosmic rays through the Galactic environment influences all aspects of the observation at Earth. Energy spectrum, composition and arrival directions are changed due to deflections in magnetic fields and interactions with the interstellar medium. Today the transport is simulated with different simulation methods either based on the solution of a transport equation (multi-particle picture) or a solution of an equation of motion (single-particle picture). We developed a new module for the publicly available propagation software CRPropa 3.1, where we implemented an algorithm to solve the transport equation using stochastic differential equations. This technique allows us tomore » use a diffusion tensor which is anisotropic with respect to an arbitrary magnetic background field. The source code of CRPropa is written in C++ with python steering via SWIG which makes it easy to use and computationally fast. In this paper, we present the new low-energy propagation code together with validation procedures that are developed to proof the accuracy of the new implementation. Furthermore, we show first examples of the cosmic ray density evolution, which depends strongly on the ratio of the parallel κ{sub ∥} and perpendicular κ{sub ⊥} diffusion coefficients. This dependency is systematically examined as well the influence of the particle rigidity on the diffusion process.« less

Hybrid molecular-continuum simulations using smoothed dissipative particle dynamics

PubMed Central

Petsev, Nikolai D.; Leal, L. Gary; Shell, M. Scott

2015-01-01

We present a new multiscale simulation methodology for coupling a region with atomistic detail simulated via molecular dynamics (MD) to a numerical solution of the fluctuating Navier-Stokes equations obtained from smoothed dissipative particle dynamics (SDPD). In this approach, chemical potential gradients emerge due to differences in resolution within the total system and are reduced by introducing a pairwise thermodynamic force inside the buffer region between the two domains where particles change from MD to SDPD types. When combined with a multi-resolution SDPD approach, such as the one proposed by Kulkarni et al. [J. Chem. Phys. 138, 234105 (2013)], this method makes it possible to systematically couple atomistic models to arbitrarily coarse continuum domains modeled as SDPD fluids with varying resolution. We test this technique by showing that it correctly reproduces thermodynamic properties across the entire simulation domain for a simple Lennard-Jones fluid. Furthermore, we demonstrate that this approach is also suitable for non-equilibrium problems by applying it to simulations of the start up of shear flow. The robustness of the method is illustrated with two different flow scenarios in which shear forces act in directions parallel and perpendicular to the interface separating the continuum and atomistic domains. In both cases, we obtain the correct transient velocity profile. We also perform a triple-scale shear flow simulation where we include two SDPD regions with different resolutions in addition to a MD domain, illustrating the feasibility of a three-scale coupling. PMID:25637963

Numerical simulation of a flow-like landslide using the particle finite element method

NASA Astrophysics Data System (ADS)

Zhang, Xue; Krabbenhoft, Kristian; Sheng, Daichao; Li, Weichao

2015-01-01

In this paper, an actual landslide process that occurred in Southern China is simulated by a continuum approach, the particle finite element method (PFEM). The PFEM attempts to solve the boundary-value problems in the framework of solid mechanics, satisfying the governing equations including momentum conservation, displacement-strain relation, constitutive relation as well as the frictional contact between the sliding mass and the slip surface. To warrant the convergence behaviour of solutions, the problem is formulated as a mathematical programming problem, while the particle finite element procedure is employed to tackle the issues of mesh distortion and free-surface evolution. The whole procedure of the landslide, from initiation, sliding to deposition, is successfully reproduced by the continuum approach. It is shown that the density of the mass has little influence on the sliding process in the current landslide, whereas both the geometry and the roughness of the slip surface play important roles. Comparative studies are also conducted where a satisfactory agreement is obtained.

Asymmetric van der Waals Forces Drive Orientation of Compositionally Anisotropic Nanocylinders within Smectic Arrays: Experiment and Simulation

PubMed Central

Smith, Benjamin D.; Fichthorn, Kristen A.; Kirby, David J.; Quimby, Lisa M.; Triplett, Derek A.; González, Pedro; Hernández, Darimar; Keating, Christine D.

2014-01-01

Understanding how micro- and nanoparticles interact is important for achieving bottom-up assembly of desired structures. Here, we examine the self-assembly of two-component, compositionally asymmetric nanocylinders that sediment from solution onto a solid surface. These particles spontaneously formed smectic arrays. Within the rows of an array, nanocylinders tended to assemble such that neighboring particles had the same orientation of their segments. As a probe of interparticle interactions, we classified nanocylinder alignments by measuring the segment orientations of many sets of neighboring particles. Monte Carlo simulations incorporating an exact expression for the van der Waals (vdW) energy indicate that differences in the vdW interactions, even when small, are the key factor in producing observed segment alignment. These results point to asymmetrical vdW interactions as a potentially powerful means of controlling orientation in multicomponent cylinder arrays, and suggest that designing for these interactions could yield new ways to control self-assembly. PMID:24308771

Particle Swarm Optimization Toolbox

NASA Technical Reports Server (NTRS)

Grant, Michael J.

2010-01-01

The Particle Swarm Optimization Toolbox is a library of evolutionary optimization tools developed in the MATLAB environment. The algorithms contained in the library include a genetic algorithm (GA), a single-objective particle swarm optimizer (SOPSO), and a multi-objective particle swarm optimizer (MOPSO). Development focused on both the SOPSO and MOPSO. A GA was included mainly for comparison purposes, and the particle swarm optimizers appeared to perform better for a wide variety of optimization problems. All algorithms are capable of performing unconstrained and constrained optimization. The particle swarm optimizers are capable of performing single and multi-objective optimization. The SOPSO and MOPSO algorithms are based on swarming theory and bird-flocking patterns to search the trade space for the optimal solution or optimal trade in competing objectives. The MOPSO generates Pareto fronts for objectives that are in competition. A GA, based on Darwin evolutionary theory, is also included in the library. The GA consists of individuals that form a population in the design space. The population mates to form offspring at new locations in the design space. These offspring contain traits from both of the parents. The algorithm is based on this combination of traits from parents to hopefully provide an improved solution than either of the original parents. As the algorithm progresses, individuals that hold these optimal traits will emerge as the optimal solutions. Due to the generic design of all optimization algorithms, each algorithm interfaces with a user-supplied objective function. This function serves as a "black-box" to the optimizers in which the only purpose of this function is to evaluate solutions provided by the optimizers. Hence, the user-supplied function can be numerical simulations, analytical functions, etc., since the specific detail of this function is of no concern to the optimizer. These algorithms were originally developed to support entry trajectory and guidance design for the Mars Science Laboratory mission but may be applied to any optimization problem.

Collision Models for Particle Orbit Code on SSX

NASA Astrophysics Data System (ADS)

Fisher, M. W.; Dandurand, D.; Gray, T.; Brown, M. R.; Lukin, V. S.

2011-10-01

Coulomb collision models are being developed and incorporated into the Hamiltonian particle pushing code (PPC) for applications to the Swarthmore Spheromak eXperiment (SSX). A Monte Carlo model based on that of Takizuka and Abe [JCP 25, 205 (1977)] performs binary collisions between test particles and thermal plasma field particles randomly drawn from a stationary Maxwellian distribution. A field-based electrostatic fluctuation model scatters particles from a spatially uniform random distribution of positive and negative spherical potentials generated throughout the plasma volume. The number, radii, and amplitude of these potentials are chosen to mimic the correct particle diffusion statistics without the use of random particle draws or collision frequencies. An electromagnetic fluctuating field model will be presented, if available. These numerical collision models will be benchmarked against known analytical solutions, including beam diffusion rates and Spitzer resistivity, as well as each other. The resulting collisional particle orbit models will be used to simulate particle collection with electrostatic probes in the SSX wind tunnel, as well as particle confinement in typical SSX fields. This work has been supported by US DOE, NSF and ONR.

Parsing partial molar volumes of small molecules: a molecular dynamics study.

PubMed

Patel, Nisha; Dubins, David N; Pomès, Régis; Chalikian, Tigran V

2011-04-28

We used molecular dynamics (MD) simulations in conjunction with the Kirkwood-Buff theory to compute the partial molar volumes for a number of small solutes of various chemical natures. We repeated our computations using modified pair potentials, first, in the absence of the Coulombic term and, second, in the absence of the Coulombic and the attractive Lennard-Jones terms. Comparison of our results with experimental data and the volumetric results of Monte Carlo simulation with hard sphere potentials and scaled particle theory-based computations led us to conclude that, for small solutes, the partial molar volume computed with the Lennard-Jones potential in the absence of the Coulombic term nearly coincides with the cavity volume. On the other hand, MD simulations carried out with the pair interaction potentials containing only the repulsive Lennard-Jones term produce unrealistically large partial molar volumes of solutes that are close to their excluded volumes. Our simulation results are in good agreement with the reported schemes for parsing partial molar volume data on small solutes. In particular, our determined interaction volumes() and the thickness of the thermal volume for individual compounds are in good agreement with empirical estimates. This work is the first computational study that supports and lends credence to the practical algorithms of parsing partial molar volume data that are currently in use for molecular interpretations of volumetric data.

Validation a solid-phase extraction-HPLC method for determining the migration behaviour of five aromatic amines from packaging bags into seafood simulants.

PubMed

OuYang, Xiao-Kun; Luo, Yu-Yang; Wang, Yang-Guang; Yang, Li-Ye

2014-01-01

The simultaneous determination of five aromatic amines and their potential migration from packaging bags into seafood simulants were investigated. A validated HPLC method was developed for the separation and qualification of five aromatic amines in seafood simulants. By combining solid-phase extraction (SPE), these amines were efficiently separated on a Halo C18 column (150 × 4.6 mm i.d., 2.7 μm, particle size) using a mobile phase of methanol/phosphate buffer solution (5 mmol l(-1), pH 6.9) with gradient elution. The linear range was 0.1-10.0 mg l(-1); the absolute recoveries ranged from 85.3% to 98.4%; and the limits of detection of the five aromatic amines were between 0.015 and 0.08 mg l(-1). In this work the migration profile of aromatic amines from black plastic bags was investigated at temperatures of 4°C with water, 3% acetic acid solution, 10% ethanol solution and 50% ethanol solution as seafood simulants, respectively. The migration of the five aromatic amines under different conditions showed that residual o-methoxyaniline, p-chloroaniline, aniline and 2,6-dimethylaniline leaching from black plastic bags increased with incubation time. No detectable 3,3´-dimethylbenzidine was found to leach from the bags.

Hybrid Monte Carlo/deterministic methods for radiation shielding problems

NASA Astrophysics Data System (ADS)

Becker, Troy L.

For the past few decades, the most common type of deep-penetration (shielding) problem simulated using Monte Carlo methods has been the source-detector problem, in which a response is calculated at a single location in space. Traditionally, the nonanalog Monte Carlo methods used to solve these problems have required significant user input to generate and sufficiently optimize the biasing parameters necessary to obtain a statistically reliable solution. It has been demonstrated that this laborious task can be replaced by automated processes that rely on a deterministic adjoint solution to set the biasing parameters---the so-called hybrid methods. The increase in computational power over recent years has also led to interest in obtaining the solution in a region of space much larger than a point detector. In this thesis, we propose two methods for solving problems ranging from source-detector problems to more global calculations---weight windows and the Transform approach. These techniques employ sonic of the same biasing elements that have been used previously; however, the fundamental difference is that here the biasing techniques are used as elements of a comprehensive tool set to distribute Monte Carlo particles in a user-specified way. The weight window achieves the user-specified Monte Carlo particle distribution by imposing a particular weight window on the system, without altering the particle physics. The Transform approach introduces a transform into the neutron transport equation, which results in a complete modification of the particle physics to produce the user-specified Monte Carlo distribution. These methods are tested in a three-dimensional multigroup Monte Carlo code. For a basic shielding problem and a more realistic one, these methods adequately solved source-detector problems and more global calculations. Furthermore, they confirmed that theoretical Monte Carlo particle distributions correspond to the simulated ones, implying that these methods can be used to achieve user-specified Monte Carlo distributions. Overall, the Transform approach performed more efficiently than the weight window methods, but it performed much more efficiently for source-detector problems than for global problems.

Formation of hollow nanoshells in solution-based reactions via collision coalescence of nanobubble-particle systems

NASA Astrophysics Data System (ADS)

Vongehr, Sascha; Tang, Shaochun

2016-06-01

Research on hollow nanoshells has, for years, claimed to involve free, pre-existing nanobubbles as soft templates. It is a challenge to demonstrate this due to the difficulty of in situ observation during solution-based reactions. We show that no available free-bubble theory can describe the mysterious behavior of the bubble number density n. A new mechanism of collision coalescence of bubble-particle systems is suggested to form hollow nanoshells. By approximating relative velocity as ˜R -z (R is bubble radius), numerical simulations can reproduce the counterintuitive observations in the regime 1 < z < 2. We discuss the mechanism based on successful synthesis of grain-monolayer thin, fractal-like incomplete, multi-metallic nanoshells with superior catalytic activity. The behaviors of n, R, and shell thickness h are closely reproduced by z = 1.6.

Bead-bead interaction parameters in dissipative particle dynamics: Relation to bead-size, solubility parameter, and surface tension

NASA Astrophysics Data System (ADS)

Maiti, Amitesh; McGrother, Simon

2004-01-01

Dissipative particle dynamics (DPD) is a mesoscale modeling method for simulating equilibrium and dynamical properties of polymers in solution. The basic idea has been around for several decades in the form of bead-spring models. A few years ago, Groot and Warren [J. Chem. Phys. 107, 4423 (1997)] established an important link between DPD and the Flory-Huggins χ-parameter theory for polymer solutions. We revisit the Groot-Warren theory and investigate the DPD interaction parameters as a function of bead size. In particular, we show a consistent scheme of computing the interfacial tension in a segregated binary mixture. Results for three systems chosen for illustration are in excellent agreement with experimental results. This opens the door for determining DPD interactions using interfacial tension as a fitting parameter.

Reactive multi-particle collision dynamics with reactive boundary conditions

NASA Astrophysics Data System (ADS)

Sayyidmousavi, Alireza; Rohlf, Katrin

2018-07-01

In the present study, an off-lattice particle-based method called the reactive multi-particle collision (RMPC) dynamics is extended to model reaction-diffusion systems with reactive boundary conditions in which the a priori diffusion coefficient of the particles needs to be maintained throughout the simulation. To this end, the authors have made use of the so-called bath particles whose purpose is only to ensure proper diffusion of the main particles in the system. In order to model partial adsorption by a reactive boundary in the RMPC, the probability of a particle being adsorbed, once it hits the boundary, is calculated by drawing an analogy between the RMPC and Brownian Dynamics. The main advantages of the RMPC compared to other molecular based methods are less computational cost as well as conservation of mass, energy and momentum in the collision and free streaming steps. The proposed approach is tested on three reaction-diffusion systems and very good agreement with the solutions to their corresponding partial differential equations is observed.

Effects of non-Gaussian Brownian motion on direct force optical tweezers measurements of the electrostatic forces between pairs of colloidal particles.

PubMed

Raudsepp, Allan; A K Williams, Martin; B Hall, Simon

2016-07-01

Measurements of the electrostatic force with separation between a fixed and an optically trapped colloidal particle are examined with experiment, simulation and analytical calculation. Non-Gaussian Brownian motion is observed in the position of the optically trapped particle when particles are close and traps weak. As a consequence of this motion, a simple least squares parameterization of direct force measurements, in which force is inferred from the displacement of an optically trapped particle as separation is gradually decreased, contains forces generated by the rectification of thermal fluctuations in addition to those originating directly from the electrostatic interaction between the particles. Thus, when particles are close and traps weak, simply fitting the measured direct force measurement to DLVO theory extracts parameters with modified meanings when compared to the original formulation. In such cases, however, physically meaningful DLVO parameters can be recovered by comparing the measured non-Gaussian statistics to those predicted by solutions to Smoluchowski's equation for diffusion in a potential.

Propulsion and trapping of microparticles by active cilia arrays.

PubMed

Bhattacharya, Amitabh; Buxton, Gavin A; Usta, O Berk; Balazs, Anna C

2012-02-14

We model the transport of a microscopic particle via a regular array of beating elastic cilia, whose tips experience an adhesive interaction with the particle's surface. At optimal adhesion strength, the average particle velocity is maximized. Using simulations spanning a range of cilia stiffness and cilia-particle adhesion strength, we explore the parameter space over which the particle can be "released", "propelled", or "trapped" by the cilia. We use a lower-order model to predict parameters for which the cilia are able to "propel" the particle. This is the first study that shows how both stiffness and adhesion strength are crucial for manipulation of particles by active cilia arrays. These results can facilitate the design of synthetic cilia that integrate adhesive and hydrodynamic interactions to selectively repel or trap particulates. Surfaces that are effective at repelling particulates are valuable for antifouling applications, while surfaces that can trap and, thus, remove particulates from the solution are useful for efficient filtration systems.

Variance reduction for Fokker–Planck based particle Monte Carlo schemes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gorji, M. Hossein, E-mail: gorjih@ifd.mavt.ethz.ch; Andric, Nemanja; Jenny, Patrick

Recently, Fokker–Planck based particle Monte Carlo schemes have been proposed and evaluated for simulations of rarefied gas flows [1–3]. In this paper, the variance reduction for particle Monte Carlo simulations based on the Fokker–Planck model is considered. First, deviational based schemes were derived and reviewed, and it is shown that these deviational methods are not appropriate for practical Fokker–Planck based rarefied gas flow simulations. This is due to the fact that the deviational schemes considered in this study lead either to instabilities in the case of two-weight methods or to large statistical errors if the direct sampling method is applied.more » Motivated by this conclusion, we developed a novel scheme based on correlated stochastic processes. The main idea here is to synthesize an additional stochastic process with a known solution, which is simultaneously solved together with the main one. By correlating the two processes, the statistical errors can dramatically be reduced; especially for low Mach numbers. To assess the methods, homogeneous relaxation, planar Couette and lid-driven cavity flows were considered. For these test cases, it could be demonstrated that variance reduction based on parallel processes is very robust and effective.« less

Practical development of continuous supercritical fluid process using high pressure and high temperature micromixer

NASA Astrophysics Data System (ADS)

Kawasaki, Shin-Ichiro; Sue, Kiwamu; Ookawara, Ryuto; Wakashima, Yuichiro; Suzuki, Akira

2015-12-01

In the synthesis of metal oxide fine particles by continuous supercritical hydrothermal method, the particle characteristics are greatly affected by not only the reaction conditions (temperature, pressure, residence time, concentration, etc.), but also the heating rate from ambient to reaction temperature. Therefore, the heating method by direct mixing of starting solution at room temperature with supercritical water is a key technology for the particle production having smaller size and narrow distribution. In this paper, mixing engineering study through comparison between conventional T-shaped mixers and recently developed swirl mixers was carried out in the hydrothermal synthesis of NiO nanoparticles from Ni(NO3)2 aqueous solution at 400 °C and 30 MPa. Inner diameter in the mixers and total flow rates were varied. Furthermore, the heating rate was calculated by computational fluid dynamics (CFD) simulation. Relationship between the heating rate and the average particle size were discussed. It was clarified that the miniaturization of mixer inner diameter and the use of the swirl flow were effective for improving mixing performance and contributed to produce small and narrow distribution particle under same experimental condition of flow rate, temperature, pressure, residence time, and concentration of the starting materials. We have focused the mixer optimization due to a difference in fluid viscosity.

Temperature effects on drift of suspended single-domain particles induced by the Magnus force

NASA Astrophysics Data System (ADS)

Denisov, S. I.; Lyutyy, T. V.; Reva, V. V.; Yermolenko, A. S.

2018-03-01

We study the temperature dependence of the drift velocity of single-domain ferromagnetic particles induced by the Magnus force in a dilute suspension. A set of stochastic equations describing the translational and rotational dynamics of particles is derived, and the particle drift velocity that depends on components of the average particle magnetization is introduced. The Fokker-Planck equation for the probability density of magnetization orientations is solved analytically in the limit of strong thermal fluctuations for both the planar rotor and general models. Using these solutions, we calculate the drift velocity and show that the out-of-plane fluctuations of magnetization, which are not accounted for in the planar rotor model, play an important role. In the general case of arbitrary fluctuations, we investigate the temperature dependence of the drift velocity by numerically simulating a set of effective stochastic differential equations for the magnetization dynamics.

A story told by a single nanoparticle in the body fluid: demonstration of dissolution-reprecipitation of nanocrystals in a biological system.

PubMed

Wu, Cheng-Yeu; Young, David; Martel, Jan; Young, John D

2015-01-01

Analysis of the chemical composition of mineral particles found in the body is critical to understand the formation and effects of these entities in vivo. Yet, the possibility that biological fluids may modulate particle composition over time has not been examined. Materials & methods: Mineralo-organic nanoparticles similar to the ones that spontaneously form in human tissues were analyzed using electron microscopy, spectroscopy and proteomic analyses.   We show that the mineralo-organic nanoparticles assimilate various ions and minerals during incubation in ionic solutions simulating body fluids. The particles undergo dissolution-reprecipitation reactions that affect the final protein composition of the particles. The reactions occurring at the mineral-water interface therefore modulate the ionic and organic composition of mineral nanoparticles formed in biological fluids, producing changes that may alter the effects of mineral particles and stones in vivo.

Experimental testing and modeling analysis of solute mixing at water distribution pipe junctions.

PubMed

Shao, Yu; Jeffrey Yang, Y; Jiang, Lijie; Yu, Tingchao; Shen, Cheng

2014-06-01

Flow dynamics at a pipe junction controls particle trajectories, solute mixing and concentrations in downstream pipes. The effect can lead to different outcomes of water quality modeling and, hence, drinking water management in a distribution network. Here we have investigated solute mixing behavior in pipe junctions of five hydraulic types, for which flow distribution factors and analytical equations for network modeling are proposed. First, based on experiments, the degree of mixing at a cross is found to be a function of flow momentum ratio that defines a junction flow distribution pattern and the degree of departure from complete mixing. Corresponding analytical solutions are also validated using computational-fluid-dynamics (CFD) simulations. Second, the analytical mixing model is further extended to double-Tee junctions. Correspondingly the flow distribution factor is modified to account for hydraulic departure from a cross configuration. For a double-Tee(A) junction, CFD simulations show that the solute mixing depends on flow momentum ratio and connection pipe length, whereas the mixing at double-Tee(B) is well represented by two independent single-Tee junctions with a potential water stagnation zone in between. Notably, double-Tee junctions differ significantly from a cross in solute mixing and transport. However, it is noted that these pipe connections are widely, but incorrectly, simplified as cross junctions of assumed complete solute mixing in network skeletonization and water quality modeling. For the studied pipe junction types, analytical solutions are proposed to characterize the incomplete mixing and hence may allow better water quality simulation in a distribution network. Published by Elsevier Ltd.

Numerical and experimental approaches to study soil transport and clogging in granular filters

NASA Astrophysics Data System (ADS)

Kanarska, Y.; Smith, J. J.; Ezzedine, S. M.; Lomov, I.; Glascoe, L. G.

2012-12-01

Failure of a dam by erosion ranks among the most serious accidents in civil engineering. The best way to prevent internal erosion is using adequate granular filters in the transition areas where important hydraulic gradients can appear. In case of cracking and erosion, if the filter is capable of retaining the eroded particles, the crack will seal and the dam safety will be ensured. Numerical modeling has proved to be a cost-effective tool for improving our understanding of physical processes. Traditionally, the consideration of flow and particle transport in porous media has focused on treating the media as continuum. Practical models typically address flow and transport based on the Darcy's law as a function of a pressure gradient and a medium-dependent permeability parameter. Additional macroscopic constitutes describe porosity, and permeability changes during the migration of a suspension through porous media. However, most of them rely on empirical correlations, which often need to be recalibrated for each application. Grain-scale modeling can be used to gain insight into scale dependence of continuum macroscale parameters. A finite element numerical solution of the Navier-Stokes equations for fluid flow together with Lagrange multiplier technique for solid particles was applied to the simulation of soil filtration in the filter layers of gravity dam. The numerical approach was validated through comparison of numerical simulations with the experimental results of base soil particle clogging in the filter layers performed at ERDC. The numerical simulation correctly predicted flow and pressure decay due to particle clogging. The base soil particle distribution was almost identical to those measured in the laboratory experiment. It is believed that the agreement between simulations and experimental data demonstrates the applicability of the proposed approach for prediction of the soil transport and clogging in embankment dams. To get more precise understanding of the soil transport in granular filters we investigated sensitivity of particle clogging mechanisms to various aspects such as particle size ration, the amplitude of hydraulic gradient, particle concentration and contact properties. By averaging the results derived from the grain-scale simulations, we investigated how those factors affect the semi-empirical multiphase model parameters in the large-scale simulation tool. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. The Department of Homeland Security Science and Technology Directorate provided funding for this research.

A stochastic particle method for the investigation of turbulence/chemistry interactions in large-eddy simulations of turbulent reacting flows

NASA Astrophysics Data System (ADS)

Ferrero, Pietro

The main objective of this work is to investigate the effects of the coupling between the turbulent fluctuations and the highly non-linear chemical source terms in the context of large-eddy simulations of turbulent reacting flows. To this aim we implement the filtered mass density function (FMDF) methodology on an existing finite volume (FV) fluid dynamics solver. The FMDF provides additional statistical sub-grid scale (SGS) information about the thermochemical state of the flow - species mass fractions and enthalpy - which would not be available otherwise. The core of the methodology involves solving a transport equation for the FMDF by means of a stochastic, grid-free, Lagrangian particle procedure. Any moments of the distribution can be obtained by taking ensemble averages of the particles. The main advantage of this strategy is that the chemical source terms appear in closed form so that the effects of turbulent fluctuations on these terms are already accounted for and do not need to be modeled. We first validate and demonstrate the consistency of our implementation by comparing the results of the hybrid FV/FMDF procedure against model-free LES for temporally developing, non-reacting mixing layers. Consistency requires that, for non-reacting cases, the two solvers should yield identical solutions. We investigate the sensitivity of the FMDF solution on the most relevant numerical parameters, such as the number of particles per cell and the size of the ensemble domain. Next, we apply the FMDF modeling strategy to the simulation of chemically reacting, two- and three-dimensional temporally developing mixing layers and compare the results against both DNS and model-free LES. We clearly show that, when the turbulence/chemistry interaction is accounted for with the FMDF methodology, the results are in much better agreement to the DNS data. Finally, we perform two- and three-dimensional simulations of high Reynolds number, spatially developing, chemically reacting mixing layers, with the intent of reproducing a set of experimental results obtained at the California Institute of Technology. The mean temperature rise calculated by the hybrid FV/FMDF solver, which is associated with the amount of product formed, lies very close to the experimental profile. Conversely, when the effects of turbulence/chemistry coupling are ignored, the simulations clearly over predict the amount of product that is formed.

Numerical simulation of dark envelope soliton in plasma

NASA Astrophysics Data System (ADS)

Wang, Fang-Ping; Han, Juan-fang; Zhang, Jie; Gao, Dong-Ning; Li, Zhong-Zheng; Duan, Wen-Shan; Zhang, Heng

2018-03-01

One-dimensional (1-D) particle-in-cell simulation is used to study the propagation of dark envelop solitons described by the nonlinear Schrödinger equation (NLSE) in electron-ion plasmas. The rational solution of the NLSE is presented, which is proposed as an effective tool for studying the dark envelope soliton in plasma. It is demonstrated by our numerical simulation that there is dark envelope soliton in electron-ion plasmas. The numerical results are in good agreements with the analytical ones from the NLSE which is obtained from the reductive perturbation method. The limitation of the amplitude of dark envelop solitons in plasma is noticed.

Long-Ranged Oppositely Charged Interactions for Designing New Types of Colloidal Clusters

NASA Astrophysics Data System (ADS)

Demirörs, Ahmet Faik; Stiefelhagen, Johan C. P.; Vissers, Teun; Smallenburg, Frank; Dijkstra, Marjolein; Imhof, Arnout; van Blaaderen, Alfons

2015-04-01

Getting control over the valency of colloids is not trivial and has been a long-desired goal for the colloidal domain. Typically, tuning the preferred number of neighbors for colloidal particles requires directional bonding, as in the case of patchy particles, which is difficult to realize experimentally. Here, we demonstrate a general method for creating the colloidal analogs of molecules and other new regular colloidal clusters without using patchiness or complex bonding schemes (e.g., DNA coating) by using a combination of long-ranged attractive and repulsive interactions between oppositely charged particles that also enable regular clusters of particles not all in close contact. We show that, due to the interplay between their attractions and repulsions, oppositely charged particles dispersed in an intermediate dielectric constant (4 <ɛ <10 ) provide a viable approach for the formation of binary colloidal clusters. Tuning the size ratio and interactions of the particles enables control of the type and shape of the resulting regular colloidal clusters. Finally, we present an example of clusters made up of negatively charged large and positively charged small satellite particles, for which the electrostatic properties and interactions can be changed with an electric field. It appears that for sufficiently strong fields the satellite particles can move over the surface of the host particles and polarize the clusters. For even stronger fields, the satellite particles can be completely pulled off, reversing the net charge on the cluster. With computer simulations, we investigate how charged particles distribute on an oppositely charged sphere to minimize their energy and compare the results with the solutions to the well-known Thomson problem. We also use the simulations to explore the dependence of such clusters on Debye screening length κ-1 and the ratio of charges on the particles, showing good agreement with experimental observations.

Fokker-Planck Equations of Stochastic Acceleration: A Study of Numerical Methods

NASA Astrophysics Data System (ADS)

Park, Brian T.; Petrosian, Vahe

1996-03-01

Stochastic wave-particle acceleration may be responsible for producing suprathermal particles in many astrophysical situations. The process can be described as a diffusion process through the Fokker-Planck equation. If the acceleration region is homogeneous and the scattering mean free path is much smaller than both the energy change mean free path and the size of the acceleration region, then the Fokker-Planck equation reduces to a simple form involving only the time and energy variables. in an earlier paper (Park & Petrosian 1995, hereafter Paper 1), we studied the analytic properties of the Fokker-Planck equation and found analytic solutions for some simple cases. In this paper, we study the numerical methods which must be used to solve more general forms of the equation. Two classes of numerical methods are finite difference methods and Monte Carlo simulations. We examine six finite difference methods, three fully implicit and three semi-implicit, and a stochastic simulation method which uses the exact correspondence between the Fokker-Planck equation and the it5 stochastic differential equation. As discussed in Paper I, Fokker-Planck equations derived under the above approximations are singular, causing problems with boundary conditions and numerical overflow and underflow. We evaluate each method using three sample equations to test its stability, accuracy, efficiency, and robustness for both time-dependent and steady state solutions. We conclude that the most robust finite difference method is the fully implicit Chang-Cooper method, with minor extensions to account for the escape and injection terms. Other methods suffer from stability and accuracy problems when dealing with some Fokker-Planck equations. The stochastic simulation method, although simple to implement, is susceptible to Poisson noise when insufficient test particles are used and is computationally very expensive compared to the finite difference method.

Electrostatic Self-Assembled Chitosan-Pectin Nano- and Microparticles for Insulin Delivery.

PubMed

Maciel, Vinicius B V; Yoshida, Cristiana M P; Pereira, Susana M S S; Goycoolea, Francisco M; Franco, Telma T

2017-10-12

A polyelectrolyte complex system of chitosan-pectin nano- and microparticles was developed to encapsulate the hormone insulin. The aim of this work was to obtain small particles for oral insulin delivery without chemical crosslinkers based on natural and biodegradable polysaccharides. The nano- and microparticles were developed using chitosans (with different degrees of acetylation: 15.0% and 28.8%) and pectin solutions at various charge ratios (n⁺/n - given by the chitosan/pectin mass ratio) and total charge. Nano- and microparticles were characterized regarding particle size, zeta potential, production yield, encapsulation efficiency, stability in different media, transmission electron microscopy and cytotoxicity assays using Caco-2 cells. The insulin release was evaluated in vitro in simulated gastric and intestinal media. Small-sized particles (~240-~1900 nm) with a maximum production yield of ~34.0% were obtained. The highest encapsulation efficiency (~62.0%) of the system was observed at a charge ratio (n⁺/n - ) 5.00. The system was stable in various media, particularly in simulated gastric fluid (pH 1.2). Transmission electron microscopy (TEM) analysis showed spherical shape particles when insulin was added to the system. In simulated intestinal fluid (pH 6.8), controlled insulin release occurred over 2 h. In vitro tests indicated that the proposed system presents potential as a drug delivery for oral administration of bioactive peptides.

SIMULATION OF ION CONDUCTION IN α-HEMOLYSIN NANOPORES WITH COVALENTLY ATTACHED β-CYCLODEXTRIN BASED ON BOLTZMANN TRANSPORT MONTE CARLO MODEL

PubMed Central

Toghraee, Reza; Lee, Kyu-Il; Papke, David; Chiu, See-Wing; Jakobsson, Eric; Ravaioli, Umberto

2009-01-01

Ion channels, as natures’ solution to regulating biological environments, are particularly interesting to device engineers seeking to understand how natural molecular systems realize device-like functions, such as stochastic sensing of organic analytes. What’s more, attaching molecular adaptors in desired orientations inside genetically engineered ion channels, enhances the system functionality as a biosensor. In general, a hierarchy of simulation methodologies is needed to study different aspects of a biological system like ion channels. Biology Monte Carlo (BioMOCA), a three-dimensional coarse-grained particle ion channel simulator, offers a powerful and general approach to study ion channel permeation. BioMOCA is based on the Boltzmann Transport Monte Carlo (BTMC) and Particle-Particle-Particle-Mesh (P3M) methodologies developed at the University of Illinois at Urbana-Champaign. In this paper, we have employed BioMOCA to study two engineered mutations of α-HL, namely (M113F)6(M113C-D8RL2)1-β-CD and (M113N)6(T117C-D8RL3)1-β-CD. The channel conductance calculated by BioMOCA is slightly higher than experimental values. Permanent charge distributions and the geometrical shape of the channels gives rise to selectivity towards anions and also an asymmetry in I-V curves, promoting a rectification largely for cations. PMID:20938493

A convergent 2D finite-difference scheme for the Dirac–Poisson system and the simulation of graphene

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brinkman, D., E-mail: Daniel.Brinkman@asu.edu; School of Mathematical and Statistical Sciences, Arizona State University, Tempe, AZ 85287; Heitzinger, C., E-mail: Clemens.Heitzinger@asu.edu

2014-01-15

We present a convergent finite-difference scheme of second order in both space and time for the 2D electromagnetic Dirac equation. We apply this method in the self-consistent Dirac–Poisson system to the simulation of graphene. The model is justified for low energies, where the particles have wave vectors sufficiently close to the Dirac points. In particular, we demonstrate that our method can be used to calculate solutions of the Dirac–Poisson system where potentials act as beam splitters or Veselago lenses.

Dust ring formation due to sublimation of dust grains drifting radially inward by the Poynting-Robertson drag: An analytical model

NASA Astrophysics Data System (ADS)

Kobayashi, Hiroshi; Watanabe, Sei-ichiro; Kimura, Hiroshi; Yamamoto, Tetsuo

2009-05-01

Dust particles exposed to the stellar radiation and wind drift radially inward by the Poynting-Robertson (P-R) drag and pile up at the zone where they begin to sublime substantially. The reason they pile up or form a ring is that their inward drifts due to the P-R drag are suppressed by stellar radiation pressure when the ratio of radiation pressure to stellar gravity on them increases during their sublimation phases. We present analytic solutions to the orbital and mass evolution of such subliming dust particles, and find their drift velocities at the pileup zone are almost independent of their initial semimajor axes and masses. We derive analytically an enhancement factor of the number density of the particles at the outer edge of the sublimation zone from the solutions. We show that the formula of the enhancement factor reproduces well numerical simulations in the previous studies. The enhancement factor for spherical dust particles of silicate and carbon extends from 3 to more than 20 at stellar luminosities L=0.8-500L, where L is solar luminosity. Although the enhancement factor for fluffy dust particles is smaller than that for spherical particles, sublimating particles inevitably form a dust ring as long as their masses decrease faster than their surface areas during sublimation. The formulation is applicable to dust ring formation for arbitrary shape and material of dust in dust-debris disks as well as in the Solar System.

Construction and simulation of a novel continuous traffic flow model

NASA Astrophysics Data System (ADS)

Hwang, Yao-Hsin; Yu, Jui-Ling

2017-12-01

In this paper, we aim to propose a novel mathematical model for traffic flow and apply a newly developed characteristic particle method to solve the associate governing equations. As compared with the existing non-equilibrium higher-order traffic flow models, the present one is put forward to satisfy the following three conditions: Preserve the equilibrium state in the smooth region. Yield an anisotropic propagation of traffic flow information. Expressed with a conservation law form for traffic momentum. These conditions will ensure a more practical simulation in traffic flow physics: The current traffic will not be influenced by the condition in the behind and result in unambiguous condition across a traffic shock. Through analyses of characteristics, stability condition and steady-state solution adherent to the equation system, it is shown that the proposed model actually conform to these conditions. Furthermore, this model can be cast into its characteristic form which, incorporated with the Rankine-Hugoniot relation, is appropriate to be simulated by the characteristic particle method to obtain accurate computational results.

Data mining techniques for scientific computing: Application to asymptotic paraxial approximations to model ultrarelativistic particles

NASA Astrophysics Data System (ADS)

Assous, Franck; Chaskalovic, Joël

2011-06-01

We propose a new approach that consists in using data mining techniques for scientific computing. Indeed, data mining has proved to be efficient in other contexts which deal with huge data like in biology, medicine, marketing, advertising and communications. Our aim, here, is to deal with the important problem of the exploitation of the results produced by any numerical method. Indeed, more and more data are created today by numerical simulations. Thus, it seems necessary to look at efficient tools to analyze them. In this work, we focus our presentation to a test case dedicated to an asymptotic paraxial approximation to model ultrarelativistic particles. Our method directly deals with numerical results of simulations and try to understand what each order of the asymptotic expansion brings to the simulation results over what could be obtained by other lower-order or less accurate means. This new heuristic approach offers new potential applications to treat numerical solutions to mathematical models.

Observation of 1-D time dependent non-propagating laser plasma structures using fluid and PIC codes

NASA Astrophysics Data System (ADS)

Verma, Deepa; Bera, Ratan Kumar; Kumar, Atul; Patel, Bhavesh; Das, Amita

2017-12-01

The manuscript reports the observation of time dependent localized and non-propagating structures in the coupled laser plasma system through 1-D fluid and Particle-In-Cell (PIC) simulations. It is reported that such structures form spontaneously as a result of collision amongst certain exact solitonic solutions. They are seen to survive as coherent entities for a long time up to several hundreds of plasma periods. Furthermore, it is shown that such time dependence can also be artificially recreated by significantly disturbing the delicate balance between the radiation and the density fields required for the exact non-propagating solution obtained by Esirkepov et al., JETP 68(1), 36-41 (1998). The ensuing time evolution is an interesting interplay between kinetic and field energies of the system. The electrostatic plasma oscillations are coupled with oscillations in the electromagnetic field. The inhomogeneity of the background and the relativistic nature, however, invariably produces large amplitude density perturbations leading to its wave breaking. In the fluid simulations, the signature of wave breaking can be discerned by a drop in the total energy which evidently gets lost to the grid. The PIC simulations are observed to closely follow the fluid simulations till the point of wave breaking. However, the total energy in the case of PIC simulations is seen to remain conserved throughout the simulations. At the wave breaking, the particles are observed to acquire thermal kinetic energy in the case of PIC. Interestingly, even after wave breaking, compact coherent structures with trapped radiation inside high-density peaks continue to exist both in PIC and fluid simulations. Although the time evolution does not exactly match in the two simulations as it does prior to the process of wave breaking, the time-dependent features exhibited by the remnant structures are characteristically similar.

HST3D; a computer code for simulation of heat and solute transport in three-dimensional ground-water flow systems

USGS Publications Warehouse

Kipp, K.L.

1987-01-01

The Heat- and Soil-Transport Program (HST3D) simulates groundwater flow and associated heat and solute transport in three dimensions. The three governing equations are coupled through the interstitial pore velocity, the dependence of the fluid density on pressure, temperature, the solute-mass fraction , and the dependence of the fluid viscosity on temperature and solute-mass fraction. The solute transport equation is for only a single, solute species with possible linear equilibrium sorption and linear decay. Finite difference techniques are used to discretize the governing equations using a point-distributed grid. The flow-, heat- and solute-transport equations are solved , in turn, after a particle Gauss-reduction scheme is used to modify them. The modified equations are more tightly coupled and have better stability for the numerical solutions. The basic source-sink term represents wells. A complex well flow model may be used to simulate specified flow rate and pressure conditions at the land surface or within the aquifer, with or without pressure and flow rate constraints. Boundary condition types offered include specified value, specified flux, leakage, heat conduction, and approximate free surface, and two types of aquifer influence functions. All boundary conditions can be functions of time. Two techniques are available for solution of the finite difference matrix equations. One technique is a direct-elimination solver, using equations reordered by alternating diagonal planes. The other technique is an iterative solver, using two-line successive over-relaxation. A restart option is available for storing intermediate results and restarting the simulation at an intermediate time with modified boundary conditions. This feature also can be used as protection against computer system failure. Data input and output may be in metric (SI) units or inch-pound units. Output may include tables of dependent variables and parameters, zoned-contour maps, and plots of the dependent variables versus time. (Lantz-PTT)

Explicitly represented polygon wall boundary model for the explicit MPS method

NASA Astrophysics Data System (ADS)

Mitsume, Naoto; Yoshimura, Shinobu; Murotani, Kohei; Yamada, Tomonori

2015-05-01

This study presents an accurate and robust boundary model, the explicitly represented polygon (ERP) wall boundary model, to treat arbitrarily shaped wall boundaries in the explicit moving particle simulation (E-MPS) method, which is a mesh-free particle method for strong form partial differential equations. The ERP model expresses wall boundaries as polygons, which are explicitly represented without using the distance function. These are derived so that for viscous fluids, and with less computational cost, they satisfy the Neumann boundary condition for the pressure and the slip/no-slip condition on the wall surface. The proposed model is verified and validated by comparing computed results with the theoretical solution, results obtained by other models, and experimental results. Two simulations with complex boundary movements are conducted to demonstrate the applicability of the E-MPS method to the ERP model.

Coal fly ash as a source of iron in atmospheric dust.

PubMed

Chen, Haihan; Laskin, Alexander; Baltrusaitis, Jonas; Gorski, Christopher A; Scherer, Michelle M; Grassian, Vicki H

2012-02-21

Anthropogenic coal fly ash (FA) aerosol may represent a significant source of bioavailable iron in the open ocean. Few measurements have been made that compare the solubility of atmospheric iron from anthropogenic aerosols and other sources. We report here an investigation of iron dissolution for three FA samples in acidic aqueous solutions and compare the solubilities with that of Arizona test dust (AZTD), a reference material for mineral dust. The effects of pH, simulated cloud processing, and solar radiation on iron solubility have been explored. Similar to previously reported results on mineral dust, iron in aluminosilicate phases provides the predominant component of dissolved iron. Iron solubility of FA is substantially higher than of the crystalline minerals comprising AZTD. Simulated atmospheric processing elevates iron solubility due to significant changes in the morphology of aluminosilicate glass, a dominant material in FA particles. Iron is continuously released into the aqueous solution as FA particles break up into smaller fragments. These results suggest that the assessment of dissolved atmospheric iron deposition fluxes and their effect on the biogeochemistry at the ocean surface should be constrained by the source, environmental pH, iron speciation, and solar radiation.

Simulations of Bingham plastic flows with the multiple-relaxation-time lattice Boltzmann model

NASA Astrophysics Data System (ADS)

Chen, SongGui; Sun, QiCheng; Jin, Feng; Liu, JianGuo

2014-03-01

Fresh cement mortar is a type of workable paste, which can be well approximated as a Bingham plastic and whose flow behavior is of major concern in engineering. In this paper, Papanastasiou's model for Bingham fluids is solved by using the multiplerelaxation-time lattice Boltzmann model (MRT-LB). Analysis of the stress growth exponent m in Bingham fluid flow simulations shows that Papanastasiou's model provides a good approximation of realistic Bingham plastics for values of m > 108. For lower values of m, Papanastasiou's model is valid for fluids between Bingham and Newtonian fluids. The MRT-LB model is validated by two benchmark problems: 2D steady Poiseuille flows and lid-driven cavity flows. Comparing the numerical results of the velocity distributions with corresponding analytical solutions shows that the MRT-LB model is appropriate for studying Bingham fluids while also providing better numerical stability. We further apply the MRT-LB model to simulate flow through a sudden expansion channel and the flow surrounding a round particle. Besides the rich flow structures obtained in this work, the dynamics fluid force on the round particle is calculated. Results show that both the Reynolds number Re and the Bingham number Bn affect the drag coefficients C D , and a drag coefficient with Re and Bn being taken into account is proposed. The relationship of Bn and the ratio of unyielded zone thickness to particle diameter is also analyzed. Finally, the Bingham fluid flowing around a set of randomly dispersed particles is simulated to obtain the apparent viscosity and velocity fields. These results help simulation of fresh concrete flowing in porous media.

Developing a particle tracking surrogate model to improve inversion of ground water - Surface water models

NASA Astrophysics Data System (ADS)

Cousquer, Yohann; Pryet, Alexandre; Atteia, Olivier; Ferré, Ty P. A.; Delbart, Célestine; Valois, Rémi; Dupuy, Alain

2018-03-01

The inverse problem of groundwater models is often ill-posed and model parameters are likely to be poorly constrained. Identifiability is improved if diverse data types are used for parameter estimation. However, some models, including detailed solute transport models, are further limited by prohibitive computation times. This often precludes the use of concentration data for parameter estimation, even if those data are available. In the case of surface water-groundwater (SW-GW) models, concentration data can provide SW-GW mixing ratios, which efficiently constrain the estimate of exchange flow, but are rarely used. We propose to reduce computational limits by simulating SW-GW exchange at a sink (well or drain) based on particle tracking under steady state flow conditions. Particle tracking is used to simulate advective transport. A comparison between the particle tracking surrogate model and an advective-dispersive model shows that dispersion can often be neglected when the mixing ratio is computed for a sink, allowing for use of the particle tracking surrogate model. The surrogate model was implemented to solve the inverse problem for a real SW-GW transport problem with heads and concentrations combined in a weighted hybrid objective function. The resulting inversion showed markedly reduced uncertainty in the transmissivity field compared to calibration on head data alone.

Fabrication, Characterization and Modeling of Functionally Graded Materials

NASA Astrophysics Data System (ADS)

Lee, Po-Hua

In the past few decades, a number of theoretical and experimental studies for design, fabrication and performance analysis of solar panel systems (photovoltaic/thermal systems) have been documented. The existing literature shows that the use of solar energy provides a promising solution to alleviate the shortage of natural resources and the environmental pollution associated with electricity generation. A hybrid solar panel has been invented to integrate photovoltaic (PV) cells onto a substrate through a functionally graded material (FGM) with water tubes cast inside, through which water flow serves as both a heat sink and a solar heat collector. Due to the unique and graded material properties of FGMs, this novel design not only supplies efficient thermal harvest and electrical production, but also provides benefits such as structural integrity and material efficiency. In this work, a sedimentation method has been used to fabricate aluminum (Al) and high-density polyethylene (HDPE) FGMs. The size effect of aluminum powder on the material gradation along the depth direction is investigated. Aluminum powder or the mixture of Al and HDPE powder is thoroughly mixed and uniformly dispersed in ethanol and then subjected to sedimentation. During the sedimentation process, the concentration of Al and HDPE particles temporally and spatially changes in the depth direction due to the non-uniform motion of particles; this change further affects the effective viscosity of the suspension and thus changes the drag force of particles. A Stokes' law based model is developed to simulate the sedimentation process, demonstrate the effect of manufacturing parameters on sedimentation, and predict the graded microstructure of deposition in the depth direction. In order to improve the modeling for sedimentation behavior of particles, the Eshelby's equivalent inclusion method (EIM) is presented to determine the interaction between particles, which is not considered in a Stokes' law based model. This method is initially applied to study the case of one drop moving in a viscous fluid; the solution recovers the closed form classic solution when the drop is spherical. Moreover, this method is general and can be applied to the cases of different drop shapes and the interaction between multiple drops. The translation velocities of the drops depend on the relative position, the center-to-center distance of drops, the viscosity and size of drops. For the case of a pair of identical spherical drops, the present method using a linear approximation of the eigenstrain rate has provided a very close solution to the classic explicit solution. If a higher order of the polynomial form of the eigenstrain rate is used, one can expect a more accurate result. To meet the final goal of mass production of the aforementioned Al-HDPE FGM, a faster and more economical material manufacturing method is proposed through a vibration method. The particle segregation of larger aluminum particles embedded in the concentrated suspension of smaller high-density polyethylene is investigated under vibration with different frequencies and magnitudes. Altering experimental parameters including time and amplitude of vibration, the suspension exhibits different particle segregation patterns: uniform-like, graded and bi-layered. For material characterization, small cylinder films of Al-HDPE system FGM are obtained after the stages of dry, melt and solidification. Solar panel prototypes are fabricated and tested at different water flow rates and solar irradiation intensities. The temperature distribution in the solar panel is measured and simulated to evaluate the performance of the solar panel. Finite element simulation results are very consistent with the experimental data. The understanding of heat transfer in the hybrid solar panel prototypes gained through this study will provide a foundation for future solar panel design and optimization.

Quantitative Description of Crystal Nucleation and Growth from in Situ Liquid Scanning Transmission Electron Microscopy.

PubMed

Ievlev, Anton V; Jesse, Stephen; Cochell, Thomas J; Unocic, Raymond R; Protopopescu, Vladimir A; Kalinin, Sergei V

2015-12-22

Recent advances in liquid cell (scanning) transmission electron microscopy (S)TEM has enabled in situ nanoscale investigations of controlled nanocrystal growth mechanisms. Here, we experimentally and quantitatively investigated the nucleation and growth mechanisms of Pt nanostructures from an aqueous solution of K2PtCl6. Averaged statistical, network, and local approaches have been used for the data analysis and the description of both collective particles dynamics and local growth features. In particular, interaction between neighboring particles has been revealed and attributed to reduction of the platinum concentration in the vicinity of the particle boundary. The local approach for solving the inverse problem showed that particles dynamics can be simulated by a stationary diffusional model. The obtained results are important for understanding nanocrystal formation and growth processes and for optimization of synthesis conditions.

A Keplerian-based Hamiltonian splitting for gravitational N-body simulations

NASA Astrophysics Data System (ADS)

Gonçalves Ferrari, G.; Boekholt, T.; Portegies Zwart, S. F.

2014-05-01

We developed a Keplerian-based Hamiltonian splitting for solving the gravitational N-body problem. This splitting allows us to approximate the solution of a general N-body problem by a composition of multiple, independently evolved two-body problems. While the Hamiltonian splitting is exact, we show that the composition of independent two-body problems results in a non-symplectic non-time-symmetric first-order map. A time-symmetric second-order map is then constructed by composing this basic first-order map with its self-adjoint. The resulting method is precise for each individual two-body solution and produces quick and accurate results for near-Keplerian N-body systems, like planetary systems or a cluster of stars that orbit a supermassive black hole. The method is also suitable for integration of N-body systems with intrinsic hierarchies, like a star cluster with primordial binaries. The superposition of Kepler solutions for each pair of particles makes the method excellently suited for parallel computing; we achieve ≳64 per cent efficiency for only eight particles per core, but close to perfect scaling for 16 384 particles on a 128 core distributed-memory computer. We present several implementations in SAKURA, one of which is publicly available via the AMUSE framework.

Microscopic mechanism of nanocrystal formation from solution by cluster aggregation and coalescence

PubMed Central

Hassan, Sergio A.

2011-01-01

Solute-cluster aggregation and particle fusion have recently been suggested as alternative routes to the classical mechanism of nucleation from solution. The role of both processes in the crystallization of an aqueous electrolyte under controlled salt addition is here elucidated by molecular dynamics simulation. The time scale of the simulation allows direct observation of the entire crystallization pathway, from early events in the prenucleation stage to the formation of a nanocrystal in equilibrium with concentrated solution. The precursor originates in a small amorphous aggregate stabilized by hydration forces. The core of the nucleus becomes crystalline over time and grows by coalescence of the amorphous phase deposited at the surface. Imperfections of ion packing during coalescence promote growth of two conjoint crystallites. A parameter of order and calculated cohesive energies reflect the increasing crystalline order and stress relief at the grain boundary. Cluster aggregation plays a major role both in the formation of the nucleus and in the early stages of postnucleation growth. The mechanism identified shares common features with nucleation of solids from the melt and of liquid droplets from the vapor. PMID:21428633

Indoor simulations reveal differences among plant species in capturing particulate matter

PubMed Central

Chen, Jungang; Yu, Xinxiao; Bi, Huaxing; Fu, Yanlin

2017-01-01

A number of studies have focused on the capacity of urban trees and shrubs to serve as efficient biological filters to mitigate air pollution. In this study, five different tree species were assessed for this function. Kerria japonica, Sophora japonica, Philadelphus pekinensis, Gleditsia sinensis, and Prunus persica 'Atropurpurea' were tested in a deposition chamber using (NH4)2SO4 particles. We quantified and compared the capability of all tested trees to remove particles by assessing deposition velocity, a measure of the ability to remove particles. When placed in the deposition chamber, S. japonica had the greatest deposition velocity, followed by Philadelphus pekinensis, G. sinensis, Prunus persica 'Atropurpurea,' and K. japonica, in descending order. In addition, the comparison of deposition velocities among these species suggested that certain leaf geometries and surface characteristics of broadleaf trees, such as trichomes and grooves, increased particle capture. However, these results change under a different simulation condition using ambient air, suggesting that some trees actually increase pollutant number concentrations more than reduce particle concentration. This outcome can be explained by the aerodynamic effect of trees exceeding the filtering capacity of vegetation under some conditions. This highlights the difficulty of generalizing species selection criteria for practice use. Accordingly, our results indicate that using vegetation to reduce particle pollution and improve the air quality is not a universally advisable and viable solution. PMID:28520744

Modeling the complex shape evolution of sedimenting particle swarms in fractures

NASA Astrophysics Data System (ADS)

Mitchell, C. A.; Nitsche, L.; Pyrak-Nolte, L. J.

2016-12-01

The flow of micro- and nano-particles through subsurface systems can occur in several environments, such as hydraulic fracturing or enhanced oil recovery. Computer simulations were performed to advance our understanding of the complexity of subsurface particle swarm transport in fractures. Previous experiments observed that particle swarms in fractures with uniform apertures exhibit enhanced transport speeds and suppressed bifurcations for an optimal range of apertures. Numerical simulations were performed for low Reynolds number, no interfacial tension and uniform viscosity conditions with particulate swarms represented by point-particles that mutually interact through their (regularized) Stokeslet fields. A P3 M technique accelerates the summations for swarms exceeding 105 particles. Fracture wall effects were incorporated using a least-squares variant of the method of fundamental solutions, with grid mapping of the surface force and source elements within the fast-summation scheme. The numerical study was executed on the basis of dimensionless variables and parameters, in the interest of examining the fundamental behavior and relationships of particle swarms in the presence of uniform apertures. Model parameters were representative of particle swarms experiments to enable direct comparison of the results with the experimental observations. The simulations confirmed that the principal phenomena observed in the experiments can be explained within the realm of Stokes flow. The numerical investigation effectively replicated swarm evolution in a uniform fracture and captured the coalescence, torus and tail formation, and ultimate breakup of the particle swarm as it fell under gravity in a quiescent fluid. The rate of swarm evolution depended on the number of particles in a swarm. When an ideal number of particles was used, swarm transport was characterized by an enhanced velocity regime as observed in the laboratory data. Understanding the physics particle swarms in fractured media will improve the ability to perform controlled micro-particulate transport through rock. Acknowledgment: This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Geosciences Research Program under Award Number (DE-FG02-09ER16022).

PARFUME Theory and Model basis Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Darrell L. Knudson; Gregory K Miller; G.K. Miller

2009-09-01

The success of gas reactors depends upon the safety and quality of the coated particle fuel. The fuel performance modeling code PARFUME simulates the mechanical, thermal and physico-chemical behavior of fuel particles during irradiation. This report documents the theory and material properties behind vari¬ous capabilities of the code, which include: 1) various options for calculating CO production and fission product gas release, 2) an analytical solution for stresses in the coating layers that accounts for irradiation-induced creep and swelling of the pyrocarbon layers, 3) a thermal model that calculates a time-dependent temperature profile through a pebble bed sphere or amore » prismatic block core, as well as through the layers of each analyzed particle, 4) simulation of multi-dimensional particle behavior associated with cracking in the IPyC layer, partial debonding of the IPyC from the SiC, particle asphericity, and kernel migration (or amoeba effect), 5) two independent methods for determining particle failure probabilities, 6) a model for calculating release-to-birth (R/B) ratios of gaseous fission products that accounts for particle failures and uranium contamination in the fuel matrix, and 7) the evaluation of an accident condition, where a particle experiences a sudden change in temperature following a period of normal irradiation. The accident condi¬tion entails diffusion of fission products through the particle coating layers and through the fuel matrix to the coolant boundary. This document represents the initial version of the PARFUME Theory and Model Basis Report. More detailed descriptions will be provided in future revisions.« less

A 3D model for rain-induced landslides based on molecular dynamics with fractal and fractional water diffusion

NASA Astrophysics Data System (ADS)

Martelloni, Gianluca; Bagnoli, Franco; Guarino, Alessio

2017-09-01

We present a three-dimensional model of rain-induced landslides, based on cohesive spherical particles. The rainwater infiltration into the soil follows either the fractional or the fractal diffusion equations. We analytically solve the fractal partial differential equation (PDE) for diffusion with particular boundary conditions to simulate a rainfall event. We developed a numerical integration scheme for the PDE, compared with the analytical solution. We adapt the fractal diffusion equation obtaining the gravimetric water content that we use as input of a triggering scheme based on Mohr-Coulomb limit-equilibrium criterion. This triggering is then complemented by a standard molecular dynamics algorithm, with an interaction force inspired by the Lennard-Jones potential, to update the positions and velocities of particles. We present our results for homogeneous and heterogeneous systems, i.e., systems composed by particles with same or different radius, respectively. Interestingly, in the heterogeneous case, we observe segregation effects due to the different volume of the particles. Finally, we analyze the parameter sensibility both for the triggering and the propagation phases. Our simulations confirm the results of a previous two-dimensional model and therefore the feasible applicability to real cases.

Three-dimensional computational fluid dynamics modeling of particle uptake by an occupational air sampler using manually-scaled and adaptive grids

PubMed Central

Landázuri, Andrea C.; Sáez, A. Eduardo; Anthony, T. Renée

2016-01-01

This work presents fluid flow and particle trajectory simulation studies to determine the aspiration efficiency of a horizontally oriented occupational air sampler using computational fluid dynamics (CFD). Grid adaption and manual scaling of the grids were applied to two sampler prototypes based on a 37-mm cassette. The standard k–ε model was used to simulate the turbulent air flow and a second order streamline-upwind discretization scheme was used to stabilize convective terms of the Navier–Stokes equations. Successively scaled grids for each configuration were created manually and by means of grid adaption using the velocity gradient in the main flow direction. Solutions were verified to assess iterative convergence, grid independence and monotonic convergence. Particle aspiration efficiencies determined for both prototype samplers were undistinguishable, indicating that the porous filter does not play a noticeable role in particle aspiration. Results conclude that grid adaption is a powerful tool that allows to refine specific regions that require lots of detail and therefore better resolve flow detail. It was verified that adaptive grids provided a higher number of locations with monotonic convergence than the manual grids and required the least computational effort. PMID:26949268

A multiscale SPH particle model of the near-wall dynamics of leukocytes in flow.

PubMed

Gholami, Babak; Comerford, Andrew; Ellero, Marco

2014-01-01

A novel multiscale Lagrangian particle solver based on SPH is developed with the intended application of leukocyte transport in large arteries. In such arteries, the transport of leukocytes and red blood cells can be divided into two distinct regions: the bulk flow and the near-wall region. In the bulk flow, the transport can be modeled on a continuum basis as the transport of passive scalar concentrations. Whereas in the near-wall region, specific particle tracking of the leukocytes is required and lubrication forces need to be separately taken into account. Because of large separation of spatio-temporal scales involved in the problem, simulations of red blood cells and leukocytes are handled separately. In order to take the exchange of leukocytes between the bulk fluid and the near-wall region into account, solutions are communicated through coupling of conserved quantities at the interface between these regions. Because the particle tracking is limited to those leukocytes lying in the near-wall region only, our approach brings considerable speedup to the simulation of leukocyte circulation in a test geometry of a backward-facing step, which encompasses many flow features observed in vivo. Copyright © 2013 John Wiley & Sons, Ltd.

A Particle-In-Cell Gun Code for Surface-Converter H- Ion Source Modeling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chacon-Golcher, Edwin; Bowers, Kevin J.

2007-08-10

We present the current status of a particle-in-cell with Monte Carlo collisions (PIC-MCC) gun code under development at Los Alamos for the study of surface-converter H- ion sources. The program preserves a first-principles approach to a significant extent and simulates the production processes without ad hoc models within the plasma region. Some of its features include: solution of arbitrary electrostatic and magnetostatic fields in an axisymmetric (r,z) geometry to describe the self-consistent time evolution of a plasma; simulation of a multi-species (e-,H+,H{sub 2}{sup +},H{sub 3}{sup +},H-) plasma discharge from a neutral hydrogen gas and filament-originated seed electrons; full 2-dimensional (r,z)more » 3-velocity (vr,vz,v{phi}) dynamics for all species with exact conservation of the canonical angular momentum p{phi}; detailed collision physics between charged particles and neutrals and the ability to represent multiple smooth (not stair-stepped) electrodes of arbitrary shape and voltage whose surfaces may be secondary-particle emitters (H- and e-). The status of this development is discussed in terms of its physics content and current implementation details.« less

Evaluation of Proteins' Rotational Diffusion Coefficients from Simulations of Their Free Brownian Motion in Volume-Occupied Environments.

PubMed

Długosz, Maciej; Antosiewicz, Jan M

2014-01-14

We have investigated the rotational dynamics of hen egg white lysozyme in monodisperse aqueous solutions of concentrations up to 250 mg/mL, using a rigid-body Brownian dynamics method that accurately accounts for anisotropies of diffusing objects. We have examined the validity of the free diffusion concept in the analysis of computer simulations of volume-occupied molecular solutions. We have found that, when as the only intermolecular interaction, the excluded volume effect is considered, rotational diffusion of molecules adheres to the free diffusion model. Further, we present a method based on the exact (in the case of the free diffusion) analytic forms of autocorrelation functions of particular vectors rigidly attached to diffusing objects, which allows one to obtain from results of molecular simulations the three principal rotational diffusion coefficients characterizing rotational Brownian motion of an arbitrarily shaped rigid particle for an arbitrary concentration of crowders. We have applied this approach to trajectories resulting from Brownian dynamics simulations of hen egg white lysozyme solutions. We show that the apparent anisotropy of proteins' rotational motions increases with an increasing degree of crowding. Finally, we demonstrate that even if the hydrodynamic anisotropy of molecules is neglected and molecules are simulated using their average translational and rotational diffusion coefficients, excluded volume effects still lead to their anisotropic rotational dynamics.

Design of underwater robot lines based on a hybrid automatic optimization strategy

NASA Astrophysics Data System (ADS)

Lyu, Wenjing; Luo, Weilin

2014-09-01

In this paper, a hybrid automatic optimization strategy is proposed for the design of underwater robot lines. Isight is introduced as an integration platform. The construction of this platform is based on the user programming and several commercial software including UG6.0, GAMBIT2.4.6 and FLUENT12.0. An intelligent parameter optimization method, the particle swarm optimization, is incorporated into the platform. To verify the strategy proposed, a simulation is conducted on the underwater robot model 5470, which originates from the DTRC SUBOFF project. With the automatic optimization platform, the minimal resistance is taken as the optimization goal; the wet surface area as the constraint condition; the length of the fore-body, maximum body radius and after-body's minimum radius as the design variables. With the CFD calculation, the RANS equations and the standard turbulence model are used for direct numerical simulation. By analyses of the simulation results, it is concluded that the platform is of high efficiency and feasibility. Through the platform, a variety of schemes for the design of the lines are generated and the optimal solution is achieved. The combination of the intelligent optimization algorithm and the numerical simulation ensures a global optimal solution and improves the efficiency of the searching solutions.

A novel flexible field-aligned coordinate system for tokamak edge plasma simulation

NASA Astrophysics Data System (ADS)

Leddy, J.; Dudson, B.; Romanelli, M.; Shanahan, B.; Walkden, N.

2017-03-01

Tokamak plasmas are confined by a magnetic field that limits the particle and heat transport perpendicular to the field. Parallel to the field the ionised particles can move freely, so to obtain confinement the field lines are "closed" (i.e. form closed surfaces of constant poloidal flux) in the core of a tokamak. Towards, the edge, however, the field lines intersect physical surfaces, leading to interaction between neutral and ionised particles, and the potential melting of the material surface. Simulation of this interaction is important for predicting the performance and lifetime of future tokamak devices such as ITER. Field-aligned coordinates are commonly used in the simulation of tokamak plasmas due to the geometry and magnetic topology of the system. However, these coordinates are limited in the geometry they allow in the poloidal plane due to orthogonality requirements. A novel 3D coordinate system is proposed herein that relaxes this constraint so that any arbitrary, smoothly varying geometry can be matched in the poloidal plane while maintaining a field-aligned coordinate. This system is implemented in BOUT++ and tested for accuracy using the method of manufactured solutions. A MAST edge cross-section is simulated using a fluid plasma model and the results show expected behaviour for density, temperature, and velocity. Finally, simulations of an isolated divertor leg are conducted with and without neutrals to demonstrate the ion-neutral interaction near the divertor plate and the corresponding beneficial decrease in plasma temperature.

Diffusiophoresis in one-dimensional solute gradients

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ault, Jesse T.; Warren, Patrick B.; Shin, Sangwoo

Here, the diffusiophoretic motion of suspended colloidal particles under one-dimensional solute gradients is solved using numerical and analytical techniques. Similarity solutions are developed for the injection and withdrawal dynamics of particles into semi-infinite pores. Furthermore, a method of characteristics formulation of the diffusion-free particle transport model is presented and integrated to realize particle trajectories. Analytical solutions are presented for the limit of small particle diffusiophoretic mobility Γ p relative to the solute diffusivity D s for particle motions in both semi-infinite and finite domains. Results confirm the build up of local maxima and minima in the propagating particle front dynamics.more » The method of characteristics is shown to successfully predict particle motions and the position of the particle front, although it fails to accurately predict suspended particle concentrations in the vicinity of sharp gradients, such as at the particle front peak seen in some injection cases, where particle diffusion inevitably plays an important role. Results inform the design of applications in which the use of applied solute gradients can greatly enhance particle injection into and withdrawal from pores.« less

Numerical Experiments on Advective Transport in Large Three-Dimensional Discrete Fracture Networks

NASA Astrophysics Data System (ADS)

Makedonska, N.; Painter, S. L.; Karra, S.; Gable, C. W.

2013-12-01

Modeling of flow and solute transport in discrete fracture networks is an important approach for understanding the migration of contaminants in impermeable hard rocks such as granite, where fractures provide dominant flow and transport pathways. The discrete fracture network (DFN) model attempts to mimic discrete pathways for fluid flow through a fractured low-permeable rock mass, and may be combined with particle tracking simulations to address solute transport. However, experience has shown that it is challenging to obtain accurate transport results in three-dimensional DFNs because of the high computational burden and difficulty in constructing a high-quality unstructured computational mesh on simulated fractures. An integrated DFN meshing [1], flow, and particle tracking [2] simulation capability that enables accurate flow and particle tracking simulation on large DFNs has recently been developed. The new capability has been used in numerical experiments on advective transport in large DFNs with tens of thousands of fractures and millions of computational cells. The modeling procedure starts from the fracture network generation using a stochastic model derived from site data. A high-quality computational mesh is then generated [1]. Flow is then solved using the highly parallel PFLOTRAN [3] code. PFLOTRAN uses the finite volume approach, which is locally mass conserving and thus eliminates mass balance problems during particle tracking. The flow solver provides the scalar fluxes on each control volume face. From the obtained fluxes the Darcy velocity is reconstructed for each node in the network [4]. Velocities can then be continuously interpolated to any point in the domain of interest, thus enabling random walk particle tracking. In order to describe the flow field on fractures intersections, the control volume cells on intersections are split into four planar polygons, where each polygon corresponds to a piece of a fracture near the intersection line. Thus, computational nodes lying on fracture intersections have four associated velocities, one on each side of the intersection in each fracture plane [2]. This information is used to route particles arriving at the fracture intersection to the appropriate downstream fracture segment. Verified for small DFNs, the new simulation capability allows accurate particle tracking on more realistic representations of fractured rock sites. In the current work we focus on travel time statistics and spatial dispersion and show numerical results in DFNs of different sizes, fracture densities, and transmissivity distributions. [1] Hyman J.D., Gable C.W., Painter S.L., Automated meshing of stochastically generated discrete fracture networks, Abstract H33G-1403, 2011 AGU, San Francisco, CA, 5-9 Dec. [2] N. Makedonska, S. L. Painter, T.-L. Hsieh, Q.M. Bui, and C. W. Gable., Development and verification of a new particle tracking capability for modeling radionuclide transport in discrete fracture networks, Abstract, 2013 IHLRWM, Albuquerque, NM, Apr. 28 - May 3. [3] Lichtner, P.C., Hammond, G.E., Bisht, G., Karra, S., Mills, R.T., and Kumar, J. (2013) PFLOTRAN User's Manual: A Massively Parallel Reactive Flow Code. [4] Painter S.L., Gable C.W., Kelkar S., Pathline tracing on fully unstructured control-volume grids, Computational Geosciences, 16 (4), 2012, 1125-1134.

An Improved Quantum-Behaved Particle Swarm Optimization Algorithm with Elitist Breeding for Unconstrained Optimization.

PubMed

Yang, Zhen-Lun; Wu, Angus; Min, Hua-Qing

2015-01-01

An improved quantum-behaved particle swarm optimization with elitist breeding (EB-QPSO) for unconstrained optimization is presented and empirically studied in this paper. In EB-QPSO, the novel elitist breeding strategy acts on the elitists of the swarm to escape from the likely local optima and guide the swarm to perform more efficient search. During the iterative optimization process of EB-QPSO, when criteria met, the personal best of each particle and the global best of the swarm are used to generate new diverse individuals through the transposon operators. The new generated individuals with better fitness are selected to be the new personal best particles and global best particle to guide the swarm for further solution exploration. A comprehensive simulation study is conducted on a set of twelve benchmark functions. Compared with five state-of-the-art quantum-behaved particle swarm optimization algorithms, the proposed EB-QPSO performs more competitively in all of the benchmark functions in terms of better global search capability and faster convergence rate.

Modeling photoacoustic spectral features of micron-sized particles

NASA Astrophysics Data System (ADS)

Strohm, Eric M.; Gorelikov, Ivan; Matsuura, Naomi; Kolios, Michael C.

2014-10-01

The photoacoustic signal generated from particles when irradiated by light is determined by attributes of the particle such as the size, speed of sound, morphology and the optical absorption coefficient. Unique features such as periodically varying minima and maxima are observed throughout the photoacoustic signal power spectrum, where the periodicity depends on these physical attributes. The frequency content of the photoacoustic signals can be used to obtain the physical attributes of unknown particles by comparison to analytical solutions of homogeneous symmetric geometric structures, such as spheres. However, analytical solutions do not exist for irregularly shaped particles, inhomogeneous particles or particles near structures. A finite element model (FEM) was used to simulate photoacoustic wave propagation from four different particle configurations: a homogeneous particle suspended in water, a homogeneous particle on a reflecting boundary, an inhomogeneous particle with an absorbing shell and non-absorbing core, and an irregularly shaped particle such as a red blood cell. Biocompatible perfluorocarbon droplets, 3-5 μm in diameter containing optically absorbing nanoparticles were used as the representative ideal particles, as they are spherical, homogeneous, optically translucent, and have known physical properties. The photoacoustic spectrum of micron-sized single droplets in suspension and on a reflecting boundary were measured over the frequency range of 100-500 MHz and compared directly to analytical models and the FEM. Good agreement between the analytical model, FEM and measured values were observed for a droplet in suspension, where the spectral minima agreed to within a 3.3 MHz standard deviation. For a droplet on a reflecting boundary, spectral features were correctly reproduced using the FEM but not the analytical model. The photoacoustic spectra from other common particle configurations such as particle with an absorbing shell and a biconcave-shaped red blood cell were also investigated, where unique features in the power spectrum could be used to identify them.

Bounded fractional diffusion in geological media: Definition and Lagrangian approximation

USGS Publications Warehouse

Zhang, Yong; Green, Christopher T.; LaBolle, Eric M.; Neupauer, Roseanna M.; Sun, HongGuang

2016-01-01

Spatiotemporal Fractional-Derivative Models (FDMs) have been increasingly used to simulate non-Fickian diffusion, but methods have not been available to define boundary conditions for FDMs in bounded domains. This study defines boundary conditions and then develops a Lagrangian solver to approximate bounded, one-dimensional fractional diffusion. Both the zero-value and non-zero-value Dirichlet, Neumann, and mixed Robin boundary conditions are defined, where the sign of Riemann-Liouville fractional derivative (capturing non-zero-value spatial-nonlocal boundary conditions with directional super-diffusion) remains consistent with the sign of the fractional-diffusive flux term in the FDMs. New Lagrangian schemes are then proposed to track solute particles moving in bounded domains, where the solutions are checked against analytical or Eularian solutions available for simplified FDMs. Numerical experiments show that the particle-tracking algorithm for non-Fickian diffusion differs from Fickian diffusion in relocating the particle position around the reflective boundary, likely due to the non-local and non-symmetric fractional diffusion. For a non-zero-value Neumann or Robin boundary, a source cell with a reflective face can be applied to define the release rate of random-walking particles at the specified flux boundary. Mathematical definitions of physically meaningful nonlocal boundaries combined with bounded Lagrangian solvers in this study may provide the only viable techniques at present to quantify the impact of boundaries on anomalous diffusion, expanding the applicability of FDMs from infinite do mains to those with any size and boundary conditions.

Quantum weak turbulence with applications to semiconductor lasers

NASA Astrophysics Data System (ADS)

Lvov, Yuri Victorovich

Based on a model Hamiltonian appropriate for the description of fermionic systems such as semiconductor lasers, we describe a natural asymptotic closure of the BBGKY hierarchy in complete analogy with that derived for classical weak turbulence. The main features of the interaction Hamiltonian are the inclusion of full Fermi statistics containing Pauli blocking and a simple, phenomenological, uniformly weak two particle interaction potential equivalent to the static screening approximation. The resulting asymytotic closure and quantum kinetic Boltzmann equation are derived in a self consistent manner without resorting to a priori statistical hypotheses or cumulant discard assumptions. We find a new class of solutions to the quantum kinetic equation which are analogous to the Kolmogorov spectra of hydrodynamics and classical weak turbulence. They involve finite fluxes of particles and energy across momentum space and are particularly relevant for describing the behavior of systems containing sources and sinks. We explore these solutions by using differential approximation to collision integral. We make a prima facie case that these finite flux solutions can be important in the context of semiconductor lasers. We show that semiconductor laser output efficiency can be improved by exciting these finite flux solutions. Numerical simulations of the semiconductor Maxwell Bloch equations support the claim.

Engineering Fracking Fluids with Computer Simulation

NASA Astrophysics Data System (ADS)

Shaqfeh, Eric

2015-11-01

There are no comprehensive simulation-based tools for engineering the flows of viscoelastic fluid-particle suspensions in fully three-dimensional geometries. On the other hand, the need for such a tool in engineering applications is immense. Suspensions of rigid particles in viscoelastic fluids play key roles in many energy applications. For example, in oil drilling the ``drilling mud'' is a very viscous, viscoelastic fluid designed to shear-thin during drilling, but thicken at stoppage so that the ``cuttings'' can remain suspended. In a related application known as hydraulic fracturing suspensions of solids called ``proppant'' are used to prop open the fracture by pumping them into the well. It is well-known that particle flow and settling in a viscoelastic fluid can be quite different from that which is observed in Newtonian fluids. First, it is now well known that the ``fluid particle split'' at bifurcation cracks is controlled by fluid rheology in a manner that is not understood. Second, in Newtonian fluids, the presence of an imposed shear flow in the direction perpendicular to gravity (which we term a cross or orthogonal shear flow) has no effect on the settling of a spherical particle in Stokes flow (i.e. at vanishingly small Reynolds number). By contrast, in a non-Newtonian liquid, the complex rheological properties induce a nonlinear coupling between the sedimentation and shear flow. Recent experimental data have shown both the shear thinning and the elasticity of the suspending polymeric solutions significantly affects the fluid-particle split at bifurcations, as well as the settling rate of the solids. In the present work, we use the Immersed Boundary Method to develop computer simulations of viscoelastic flow in suspensions of spheres to study these problems. These simulations allow us to understand the detailed physical mechanisms for the remarkable physical behavior seen in practice, and actually suggest design rules for creating new fluid recipes.

Comparisons of characteristic timescales and approximate models for Brownian magnetic nanoparticle rotations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reeves, Daniel B., E-mail: dbr@Dartmouth.edu; Weaver, John B.

2015-06-21

Magnetic nanoparticles are promising tools for a host of therapeutic and diagnostic medical applications. The dynamics of rotating magnetic nanoparticles in applied magnetic fields depend strongly on the type and strength of the field applied. There are two possible rotation mechanisms and the decision for the dominant mechanism is often made by comparing the equilibrium relaxation times. This is a problem when particles are driven with high-amplitude fields because they are not necessarily at equilibrium at all. Instead, it is more appropriate to consider the “characteristic timescales” that arise in various applied fields. Approximate forms for the characteristic time ofmore » Brownian particle rotations do exist and we show agreement between several analytical and phenomenological-fit models to simulated data from a stochastic Langevin equation approach. We also compare several approximate models with solutions of the Fokker-Planck equation to determine their range of validity for general fields and relaxation times. The effective field model is an excellent approximation, while the linear response solution is only useful for very low fields and frequencies for realistic Brownian particle rotations.« less

Iterative and variational homogenization methods for filled elastomers

NASA Astrophysics Data System (ADS)

Goudarzi, Taha

Elastomeric composites have increasingly proved invaluable in commercial technological applications due to their unique mechanical properties, especially their ability to undergo large reversible deformation in response to a variety of stimuli (e.g., mechanical forces, electric and magnetic fields, changes in temperature). Modern advances in organic materials science have revealed that elastomeric composites hold also tremendous potential to enable new high-end technologies, especially as the next generation of sensors and actuators featured by their low cost together with their biocompatibility, and processability into arbitrary shapes. This potential calls for an in-depth investigation of the macroscopic mechanical/physical behavior of elastomeric composites directly in terms of their microscopic behavior with the objective of creating the knowledge base needed to guide their bottom-up design. The purpose of this thesis is to generate a mathematical framework to describe, explain, and predict the macroscopic nonlinear elastic behavior of filled elastomers, arguably the most prominent class of elastomeric composites, directly in terms of the behavior of their constituents --- i.e., the elastomeric matrix and the filler particles --- and their microstructure --- i.e., the content, size, shape, and spatial distribution of the filler particles. This will be accomplished via a combination of novel iterative and variational homogenization techniques capable of accounting for interphasial phenomena and finite deformations. Exact and approximate analytical solutions for the fundamental nonlinear elastic response of dilute suspensions of rigid spherical particles (either firmly bonded or bonded through finite size interphases) in Gaussian rubber are first generated. These results are in turn utilized to construct approximate solutions for the nonlinear elastic response of non-Gaussian elastomers filled with a random distribution of rigid particles (again, either firmly bonded or bonded through finite size interphases) at finite concentrations. Three-dimensional finite element simulations are also carried out to gain further insight into the proposed theoretical solutions. Inter alia, we make use of these solutions to examine the effects of particle concentration, mono- and poly-dispersity of the filler particle size, and the presence of finite size interphases on the macroscopic response of filled elastomers. The solutions are found able to explain and describe experimental results that to date have been understood only in part. More generally, the solutions provide a robust tool to efficiently guide the design of filled elastomers with desired macroscopic properties. The homogenization techniques developed in this work are not limited to nonlinear elasticity, but can be readily utilized to study multi-functional properties as well. For demonstration purposes, we work out a novel exact solution for the macroscopic dielectric response of filled elastomers with interphasial space charges.

Improving Vector Evaluated Particle Swarm Optimisation by Incorporating Nondominated Solutions

PubMed Central

Lim, Kian Sheng; Ibrahim, Zuwairie; Buyamin, Salinda; Ahmad, Anita; Naim, Faradila; Ghazali, Kamarul Hawari; Mokhtar, Norrima

2013-01-01

The Vector Evaluated Particle Swarm Optimisation algorithm is widely used to solve multiobjective optimisation problems. This algorithm optimises one objective using a swarm of particles where their movements are guided by the best solution found by another swarm. However, the best solution of a swarm is only updated when a newly generated solution has better fitness than the best solution at the objective function optimised by that swarm, yielding poor solutions for the multiobjective optimisation problems. Thus, an improved Vector Evaluated Particle Swarm Optimisation algorithm is introduced by incorporating the nondominated solutions as the guidance for a swarm rather than using the best solution from another swarm. In this paper, the performance of improved Vector Evaluated Particle Swarm Optimisation algorithm is investigated using performance measures such as the number of nondominated solutions found, the generational distance, the spread, and the hypervolume. The results suggest that the improved Vector Evaluated Particle Swarm Optimisation algorithm has impressive performance compared with the conventional Vector Evaluated Particle Swarm Optimisation algorithm. PMID:23737718

Improving Vector Evaluated Particle Swarm Optimisation by incorporating nondominated solutions.

PubMed

Lim, Kian Sheng; Ibrahim, Zuwairie; Buyamin, Salinda; Ahmad, Anita; Naim, Faradila; Ghazali, Kamarul Hawari; Mokhtar, Norrima

2013-01-01

The Vector Evaluated Particle Swarm Optimisation algorithm is widely used to solve multiobjective optimisation problems. This algorithm optimises one objective using a swarm of particles where their movements are guided by the best solution found by another swarm. However, the best solution of a swarm is only updated when a newly generated solution has better fitness than the best solution at the objective function optimised by that swarm, yielding poor solutions for the multiobjective optimisation problems. Thus, an improved Vector Evaluated Particle Swarm Optimisation algorithm is introduced by incorporating the nondominated solutions as the guidance for a swarm rather than using the best solution from another swarm. In this paper, the performance of improved Vector Evaluated Particle Swarm Optimisation algorithm is investigated using performance measures such as the number of nondominated solutions found, the generational distance, the spread, and the hypervolume. The results suggest that the improved Vector Evaluated Particle Swarm Optimisation algorithm has impressive performance compared with the conventional Vector Evaluated Particle Swarm Optimisation algorithm.

Fully kinetic 3D simulations of the Hermean magnetosphere under realistic conditions: a new approach

NASA Astrophysics Data System (ADS)

Amaya, Jorge; Gonzalez-Herrero, Diego; Lembège, Bertrand; Lapenta, Giovanni

2017-04-01

Simulations of the magnetosphere of planets are usually performed using the MHD and the hybrid approaches. However, these two methods still rely on approximations for the computation of the pressure tensor, and require the neutrality of the plasma at every point of the domain by construction. These approximations undermine the role of electrons on the emergence of plasma features in the magnetosphere of planets. The high mobility of electrons, their characteristic time and space scales, and the lack of perfect neutrality, are the source of many observed phenomena in the magnetospheres, including the turbulence energy cascade, the magnetic reconnection, the particle acceleration in the shock front and the formation of current systems around the magnetosphere. Fully kinetic codes are extremely demanding of computing time, and have been unable to perform simulations of the full magnetosphere at the real scales of a planet with realistic plasma conditions. This is caused by two main reasons: 1) explicit codes must resolve the electron scales limiting the time and space discretisation, and 2) current versions of semi-implicit codes are unstable for cell sizes larger than a few Debye lengths. In this work we present new simulations performed with ECsim, an Energy Conserving semi-implicit method [1], that can overcome these two barriers. We compare the solutions obtained with ECsim with the solutions obtained by the classic semi-implicit code iPic3D [2]. The new simulations with ECsim demand a larger computational effort, but the time and space discretisations are larger than those in iPic3D allowing for a faster simulation time of the full planetary environment. The new code, ECsim, can reach a resolution allowing the capture of significant large scale physics without loosing kinetic electron information, such as wave-electron interaction and non-Maxwellian electron velocity distributions [3]. The code is able to better capture the thickness of the different boundary layers of the magnetosphere of Mercury. Electron kinetics are consistent with the spatial and temporal scale resolutions. Simulations are compared with measurements from the MESSENGER spacecraft showing a better fit when compared against the classic fully kinetic code iPic3D. These results show that the new generation of Energy Conserving semi-implicit codes can be used for an accurate analysis and interpretation of particle data from magnetospheric missions like BepiColombo and MMS, including electron velocity distributions and electron temperature anisotropies. [1] Lapenta, G. (2016). Exactly Energy Conserving Implicit Moment Particle in Cell Formulation. arXiv preprint arXiv:1602.06326. [2] Markidis, S., & Lapenta, G. (2010). Multi-scale simulations of plasma with iPIC3D. Mathematics and Computers in Simulation, 80(7), 1509-1519. [3] Lapenta, G., Gonzalez-Herrero, D., & Boella, E. (2016). Multiple scale kinetic simulations with the energy conserving semi implicit particle in cell (PIC) method. arXiv preprint arXiv:1612.08289.

Overview of the relevant CFD work at Thiokol Corporation

NASA Technical Reports Server (NTRS)

Chwalowski, Pawel; Loh, Hai-Tien

1992-01-01

An in-house developed proprietary advanced computational fluid dynamics code called SHARP (Trademark) is a primary tool for many flow simulations and design analyses. The SHARP code is a time dependent, two dimensional (2-D) axisymmetric numerical solution technique for the compressible Navier-Stokes equations. The solution technique in SHARP uses a vectorizable implicit, second order accurate in time and space, finite volume scheme based on an upwind flux-difference splitting of a Roe-type approximated Riemann solver, Van Leer's flux vector splitting, and a fourth order artificial dissipation scheme with a preconditioning to accelerate the flow solution. Turbulence is simulated by an algebraic model, and ultimately the kappa-epsilon model. Some other capabilities of the code are 2-D two-phase Lagrangian particle tracking and cell blockages. Extensive development and testing has been conducted on the 3-D version of the code with flow, combustion, and turbulence interactions. The emphasis here is on the specific applications of SHARP in Solid Rocket Motor design. Information is given in viewgraph form.

Inertial and viscoelastic forces on rigid colloids in microfluidic channels.

PubMed

Howard, Michael P; Panagiotopoulos, Athanassios Z; Nikoubashman, Arash

2015-06-14

We perform hybrid molecular dynamics simulations to study the flow behavior of rigid colloids dispersed in a dilute polymer solution. The underlying Newtonian solvent and the ensuing hydrodynamic interactions are incorporated through multiparticle collision dynamics, while the constituent polymers are modeled as bead-spring chains, maintaining a description consistent with the colloidal nature of our system. We study the cross-stream migration of the solute particles in slit-like channels for various polymer lengths and colloid sizes and find a distinct focusing onto the channel center under specific solvent and flow conditions. To better understand this phenomenon, we systematically measure the effective forces exerted on the colloids. We find that the migration originates from a competition between viscoelastic forces from the polymer solution and hydrodynamically induced inertial forces. Our simulations reveal a significantly stronger fluctuation of the lateral colloid position than expected from thermal motion alone, which originates from the complex interplay between the colloid and polymer chains.

A computer simulation study of the temperature dependence of the hydrophobic hydration

NASA Astrophysics Data System (ADS)

Guillot, B.; Guissani, Y.

1993-11-01

The test particle method is used to evaluate by molecular dynamics calculations the solubility of rare gases and of methane in water between the freezing point and the critical point. A quantitative agreement is obtained between solubility data and simulation results when the simulated water is modeled by the extended simple point charge model (SPCE). From a thermodynamical point of view, it is shown that the hierarchy of rare gases solubilities in water is governed by the solute-water interaction energy while an entropic term of cavity formation is found to be responsible for the peculiar temperature dependence of the solubility along the coexistence curve, and more precisely, of the solubility minimum exhibited by all the investigated solutes. Near the water critical point, the asymptotic behaviors of the Henry's constant and of the vapor-liquid partition coefficient, respectively, as deduced from the simulation data follow with a good accuracy the critical laws recently proposed in the literature for these quantities. Moreover, the calculated partial molar volume of the solute shows a steep increase above 473 K and becomes proportional to the isothermal compressibility of the pure solvent in the vicinity of the critical point as it is observed experimentally. From a microscopic point of view, the evaluation of the solute-solvent pair distribution functions permits to establish a relationship between the increase of the solubility with the decrease of the temperature in cold water on the one hand, and the formation of cages of the clathrate-type around the solute on the other hand. Nevertheless, as soon as the boiling point of water is reached the computer simulation shows that the water molecules of the first hydration shell are no longer oriented tangentially to the solute and tend to reorientate towards the bulk. At higher temperatures a deficit of water molecules progressively appears around the solute, a deficit which is directly associated with an increase of the partial molar volume. Although this phenomenon could be related to what is observed in supercritical mixtures it is emphasized that no long range critical fluctuation is present in the simulated sample.

How to model supernovae in simulations of star and galaxy formation

NASA Astrophysics Data System (ADS)

Hopkins, Philip F.; Wetzel, Andrew; Kereš, Dušan; Faucher-Giguère, Claude-André; Quataert, Eliot; Boylan-Kolchin, Michael; Murray, Norman; Hayward, Christopher C.; El-Badry, Kareem

2018-06-01

We study the implementation of mechanical feedback from supernovae (SNe) and stellar mass loss in galaxy simulations, within the Feedback In Realistic Environments (FIRE) project. We present the FIRE-2 algorithm for coupling mechanical feedback, which can be applied to any hydrodynamics method (e.g. fixed-grid, moving-mesh, and mesh-less methods), and black hole as well as stellar feedback. This algorithm ensures manifest conservation of mass, energy, and momentum, and avoids imprinting `preferred directions' on the ejecta. We show that it is critical to incorporate both momentum and thermal energy of mechanical ejecta in a self-consistent manner, accounting for SNe cooling radii when they are not resolved. Using idealized simulations of single SN explosions, we show that the FIRE-2 algorithm, independent of resolution, reproduces converged solutions in both energy and momentum. In contrast, common `fully thermal' (energy-dump) or `fully kinetic' (particle-kicking) schemes in the literature depend strongly on resolution: when applied at mass resolution ≳100 M⊙, they diverge by orders of magnitude from the converged solution. In galaxy-formation simulations, this divergence leads to orders-of-magnitude differences in galaxy properties, unless those models are adjusted in a resolution-dependent way. We show that all models that individually time-resolve SNe converge to the FIRE-2 solution at sufficiently high resolution (<100 M⊙). However, in both idealized single-SN simulations and cosmological galaxy-formation simulations, the FIRE-2 algorithm converges much faster than other sub-grid models without re-tuning parameters.

Evaluation of Kirkwood-Buff integrals via finite size scaling: a large scale molecular dynamics study

NASA Astrophysics Data System (ADS)

Dednam, W.; Botha, A. E.

2015-01-01

Solvation of bio-molecules in water is severely affected by the presence of co-solvent within the hydration shell of the solute structure. Furthermore, since solute molecules can range from small molecules, such as methane, to very large protein structures, it is imperative to understand the detailed structure-function relationship on the microscopic level. For example, it is useful know the conformational transitions that occur in protein structures. Although such an understanding can be obtained through large-scale molecular dynamic simulations, it is often the case that such simulations would require excessively large simulation times. In this context, Kirkwood-Buff theory, which connects the microscopic pair-wise molecular distributions to global thermodynamic properties, together with the recently developed technique, called finite size scaling, may provide a better method to reduce system sizes, and hence also the computational times. In this paper, we present molecular dynamics trial simulations of biologically relevant low-concentration solvents, solvated by aqueous co-solvent solutions. In particular we compare two different methods of calculating the relevant Kirkwood-Buff integrals. The first (traditional) method computes running integrals over the radial distribution functions, which must be obtained from large system-size NVT or NpT simulations. The second, newer method, employs finite size scaling to obtain the Kirkwood-Buff integrals directly by counting the particle number fluctuations in small, open sub-volumes embedded within a larger reservoir that can be well approximated by a much smaller simulation cell. In agreement with previous studies, which made a similar comparison for aqueous co-solvent solutions, without the additional solvent, we conclude that the finite size scaling method is also applicable to the present case, since it can produce computationally more efficient results which are equivalent to the more costly radial distribution function method.

Optimal Run Strategies in Monte Carlo Iterated Fission Source Simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Romano, Paul K.; Lund, Amanda L.; Siegel, Andrew R.

2017-06-19

The method of successive generations used in Monte Carlo simulations of nuclear reactor models is known to suffer from intergenerational correlation between the spatial locations of fission sites. One consequence of the spatial correlation is that the convergence rate of the variance of the mean for a tally becomes worse than O(N–1). In this work, we consider how the true variance can be minimized given a total amount of work available as a function of the number of source particles per generation, the number of active/discarded generations, and the number of independent simulations. We demonstrate through both analysis and simulationmore » that under certain conditions the solution time for highly correlated reactor problems may be significantly reduced either by running an ensemble of multiple independent simulations or simply by increasing the generation size to the extent that it is practical. However, if too many simulations or too large a generation size is used, the large fraction of source particles discarded can result in an increase in variance. We also show that there is a strong incentive to reduce the number of generations discarded through some source convergence acceleration technique. Furthermore, we discuss the efficient execution of large simulations on a parallel computer; we argue that several practical considerations favor using an ensemble of independent simulations over a single simulation with very large generation size.« less

Product Mix Selection Using AN Evolutionary Technique

NASA Astrophysics Data System (ADS)

Tsoulos, Ioannis G.; Vasant, Pandian

2009-08-01

This paper proposes an evolutionary technique for the solution of a real—life industrial problem and particular for the product mix selection problem. The evolutionary technique is a combination of a genetic algorithm that preserves the feasibility of the trial solutions with penalties and some local optimization method. The goal of this paper has been achieved in finding the best near optimal solution for the profit fitness function respect to vagueness factor and level of satisfaction. The findings of the profit values will be very useful for the decision makers in the industrial engineering sector for the implementation purpose. It's possible to improve the solutions obtained in this study by employing other meta-heuristic methods such as simulated annealing, tabu Search, ant colony optimization, particle swarm optimization and artificial immune systems.

Numeric Solutions of Dirac-Gursey Spinor Field Equation Under External Gaussian White Noise

NASA Astrophysics Data System (ADS)

Aydogmus, Fatma

2016-06-01

In this paper, we consider the Dirac-Gursey spinor field equation that has particle-like solutions derived classical field equations so-called instantons, formed by using Heisenberg ansatz, under the effect of an additional Gaussian white noise term. Our purpose is to understand how the behavior of spinor-type excited instantons in four dimensions can be affected by noise. Thus, we simulate the phase portraits and Poincaré sections of the obtained system numerically both with and without noise. Recurrence plots are also given for more detailed information regarding the system.

Object-Oriented/Data-Oriented Design of a Direct Simulation Monte Carlo Algorithm

NASA Technical Reports Server (NTRS)

Liechty, Derek S.

2014-01-01

Over the past decade, there has been much progress towards improved phenomenological modeling and algorithmic updates for the direct simulation Monte Carlo (DSMC) method, which provides a probabilistic physical simulation of gas Rows. These improvements have largely been based on the work of the originator of the DSMC method, Graeme Bird. Of primary importance are improved chemistry, internal energy, and physics modeling and a reduction in time to solution. These allow for an expanded range of possible solutions In altitude and velocity space. NASA's current production code, the DSMC Analysis Code (DAC), is well-established and based on Bird's 1994 algorithms written in Fortran 77 and has proven difficult to upgrade. A new DSMC code is being developed in the C++ programming language using object-oriented and data-oriented design paradigms to facilitate the inclusion of the recent improvements and future development activities. The development efforts on the new code, the Multiphysics Algorithm with Particles (MAP), are described, and performance comparisons are made with DAC.

DNA Polymorphism: A Comparison of Force Fields for Nucleic Acids

PubMed Central

Reddy, Swarnalatha Y.; Leclerc, Fabrice; Karplus, Martin

2003-01-01

The improvements of the force fields and the more accurate treatment of long-range interactions are providing more reliable molecular dynamics simulations of nucleic acids. The abilities of certain nucleic acid force fields to represent the structural and conformational properties of nucleic acids in solution are compared. The force fields are AMBER 4.1, BMS, CHARMM22, and CHARMM27; the comparison of the latter two is the primary focus of this paper. The performance of each force field is evaluated first on its ability to reproduce the B-DNA decamer d(CGATTAATCG)2 in solution with simulations in which the long-range electrostatics were treated by the particle mesh Ewald method; the crystal structure determined by Quintana et al. (1992) is used as the starting point for all simulations. A detailed analysis of the structural and solvation properties shows how well the different force fields can reproduce sequence-specific features. The results are compared with data from experimental and previous theoretical studies. PMID:12609851

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wilfong, Walter Christopher; Kail, Brian W.; Bank, Tracy L.

Recovering aqueous rare earth elements (REEs) from domestic water sources is one key strategy to diminish the U.S.’s foreign reliance of these precious commodities. Herein, we synthesized an array of porous, amine–epoxy monolith and particle REE recovery sorbents from different polyamine, namely tetraethylenepentamine, and diepoxide (E2), triepoxide (E3), and tetra-epoxide (E4) monomer combinations via a polymer-induced phase separation (PIPS) method. The polyamines provided -NH 2 (primary amine) plus -NH (secondary amine) REE adsorption sites, which were partially reacted with C–O–C (epoxide) groups at different amine/epoxide ratios to precipitate porous materials that exhibited a wide range of apparent porosities and REEmore » recoveries/affinities. Specifically, polymer particles (ground monoliths) were tested for their recovery of La 3+, Nd 3+, Eu 3+, Dy 3+, and Yb 3+ (Ln 3+) species from ppm-level, model REE solutions (pH ≈ 2.4, 5.5, and 6.4) and a ppb-level, simulated acid mine drainage (AMD) solution (pH ≈ 2.6). Screening the sorbents revealed that E3/TEPA-88 (88% theoretical reaction of -NH 2 plus -NH) recovered, overall, the highest percentage of Ln 3+ species of all particles from model 100 ppm- and 500 ppm-concentrated REE solutions. Water swelling (monoliths) and ex situ, diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) (ground monoliths/particles) data revealed the high REE uptake by the optimized particles was facilitated by effective distribution of amine and hydroxyl groups within a porous, phase-separated polymer network. In situ DRIFTS results clarified that phase separation, in part, resulted from polymerization of the TEPA-E3 (N-N-diglycidyl-4-glycidyloxyaniline) species in the porogen via C–N bond formation, especially at higher temperatures. Most importantly, the E3/TEPA-88 material cyclically recovered >93% of ppb-level Ln 3+ species from AMD solution in a recovery–strip–recovery scheme, highlighting the efficacy of these materials for practical applications.« less

LASER APPLICATIONS IN MEDICINE: Effect of glucose concentration in a model light-scattering suspension on propagation of ultrashort laser pulses

NASA Astrophysics Data System (ADS)

Popov, A. P.; Priezzhev, A. V.; Myllylä, Risto

2005-11-01

The propagation of laser pulses in the 2% aqueous solution of intralipid — a suspension of lipid particles with optical properties close to those of the human skin, is numerically simulated at different glucose concentrations. The temporal profiles of 820-nm laser pulses diffusely backscattered from a flat, 2-mm thick solution layer are simulated. The laser pulse profiles are detected by fibreoptic detectors of diameter 0.3 mm with the numerical apertures 0.19, 0.29, and 0.39. It is shown that this method can be used to detect changes in the glucose level in the physiological concentration range (100-500 mg dL-1) by monitoring variations in the peak intensity and area of the laser pulse temporal profile (pulse energy).

Smooth Particle Hydrodynamics-based Wind Representation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Prescott, Steven; Smith, Curtis; Hess, Stephen

2016-12-01

As a result of the 2011 accident at the Fukushima Dai-ichi NPP and other operational NPP experience, there is an identified need to better characterize and evaluate the potential impacts of externally generated hazards on NPP safety. Due to the ubiquitous occurrence of high winds around the world and the possible extreme magnitude of the hazard that has been observed, the assessment of the impact of the high-winds hazard has been identified as an important activity by both NPP owner-operators and regulatory authorities. However, recent experience obtained from the conduct of high-winds risk assessments indicates that such activities have beenmore » both labor-intensive and expensive to perform. Additionally, the existing suite of methods and tools to conduct such assessments (which were developed decades ago) do not make use of modern computational architectures (e.g., parallel processing, object-oriented programming techniques, or simple user interfaces) or methods (e.g., efficient and robust numerical-solution schemes). As a result, the current suite of methods and tools will rapidly become obsolete. Physics-based 3D simulation methods can provide information to assist in the RISMC PRA methodology. This research is intended to determine what benefits SPH methods could bring to high-winds simulations for the purposes of assessing their potential impact on NPP safety. The initial investigation has determined that SPH can simulate key areas of high-wind events with reasonable accuracy, compared to other methods. Some problems, such as simulation voids, need to be addressed, but possible solutions have been identified and will be tested with continued work. This work also demonstrated that SPH simulations can provide a means for simulating debris movement; however, further investigations into the capability to determine the impact of high winds and the impacts of wind-driven debris that lead to SSC failures need to be done. SPH simulations alone would be limited in size and computation time. An advanced method of combing results from grid-based methods with SPH through a data-driven model is proposed. This method could allow for more accurate simulation of particle movement near rigid bodies even with larger SPH particle sizes. If successful, the data-driven model would eliminate the need for a SPH turbulence model and increase the simulation domain size. Continued research beyond the scope of this project will be needed in order to determine the viability of a data-driven model.« less

Quantitative investigation of physical factors contributing to gold nanoparticle-mediated proton dose enhancement.

PubMed

Cho, Jongmin; Gonzalez-Lepera, Carlos; Manohar, Nivedh; Kerr, Matthew; Krishnan, Sunil; Cho, Sang Hyun

2016-03-21

Some investigators have shown tumor cell killing enhancement in vitro and tumor regression in mice associated with the loading of gold nanoparticles (GNPs) before proton treatments. Several Monte Carlo (MC) investigations have also demonstrated GNP-mediated proton dose enhancement. However, further studies need to be done to quantify the individual physical factors that contribute to the dose enhancement or cell-kill enhancement (or radiosensitization). Thus, the current study investigated the contributions of particle-induced x-ray emission (PIXE), particle-induced gamma-ray emission (PIGE), Auger and secondary electrons, and activation products towards the total dose enhancement. Specifically, GNP-mediated dose enhancement was measured using strips of radiochromic film that were inserted into vials of cylindrical GNPs, i.e. gold nanorods (GNRs), dispersed in a saline solution (0.3 mg of GNRs/g or 0.03% of GNRs by weight), as well as vials containing water only, before proton irradiation. MC simulations were also performed with the tool for particle simulation code using the film measurement setup. Additionally, a high-purity germanium detector system was used to measure the photon spectrum originating from activation products created from the interaction of protons and spherical GNPs present in a saline solution (20 mg of GNPs/g or 2% of GNPs by weight). The dose enhancement due to PIXE/PIGE recorded on the films in the GNR-loaded saline solution was less than the experimental uncertainty of the film dosimetry (<2%). MC simulations showed highly localized dose enhancement (up to a factor 17) in the immediate vicinity (<100 nm) of GNRs, compared with hypothetical water nanorods (WNRs), mostly due to GNR-originated Auger/secondary electrons; however, the average dose enhancement over the entire GNR-loaded vial was found to be minimal (0.1%). The dose enhancement due to the activation products from GNPs was minimal (<0.1%) as well. In conclusion, under the currently investigated conditions that are considered clinically relevant, PIXE, PIGE, and activation products contribute minimally to GNP/GNR-mediated proton dose enhancement, whereas Auger/secondary electrons contribute significantly but only at short distances (<100 nm) from GNPs/GNRs.

Y2O3:Eu phosphor particles prepared by spray pyrolysis from a solution containing citric acid and polyethylene glycol

NASA Astrophysics Data System (ADS)

Roh, H. S.; Kang, Y. C.; Park, H. D.; Park, S. B.

Y2O3:Eu phosphor particles were prepared by large-scale spray pyrolysis. The morphological control of Y2O3:Eu particles in spray pyrolysis was attempted by adding polymeric precursors to the spray solution. The effect of composition and amount of polymeric precursors on the morphology, crystallinity and photoluminescence characteristics of Y2O3:Eu particles was investigated. Particles prepared from a solution containing polyethylene glycol (PEG) with an average molecular weight of 200 had a hollow structure, while those prepared from solutions containing adequate amounts of citric acid (CA) and PEG had a spherical shape, filled morphology and clean surfaces after post-treatment at high temperature. Y2O3:Eu particles prepared from an aqueous solution with no polymeric precursors had a hollow structure and rough surfaces after post-treatment. The phosphor particles prepared from solutions with inadequate amounts of CA and/or PEG also had hollow and/or fragmented structures. The particles prepared from the solution containing 0.3 M CA and 0.3 M PEG had the highest photoluminescence emission intensity, which was 56% higher than that of the particles prepared from aqueous solution without polymeric precursors.

Self-Consistent Conversion of a Viscous Fluid to Particles and Heavy-Ion Physics Applications

NASA Astrophysics Data System (ADS)

Wolff, Zack J.

The most widely used theoretical framework to model the early stages of a heavy-ion collision is viscous hydrodynamics. Comparing hydrodynamic simulations to heavy-ion data inevitably requires the conversion of the fluid to particles. This conversion, typically done in the Cooper-Frye formalism, is ambiguous for viscous fluids. In this thesis work, self-consistent phase space corrections are calculated by solving the linearized Boltzmann equation. These species-dependent solutions are contrasted with those obtained using the ad-hoc ''democratic Grad'' ansatz typically employed in the literature in which coefficients are independent of particle dynamics. Solutions are calculated analytically for a massless gas and numerically for the general case of a hadron resonance gas. For example, it is found that for a gas of massless particles interacting via isotropic, energy-independent 2 → 2 scatterings, the shear viscous corrections variationally prefer a momentum dependence close to p3/2 rather than the quadratic dependence assumed in the Grad ansatz. The self-consistent phase space distributions are then used to calculate transverse momentum spectra and differential flow coefficients, v n(pT), to study the effects on heavy-ion identified particle observables. Using additive quark model cross sections, it is found that proton flow coefficients are higher than those for pions at moderately high pT in Pb + Pb collisions at LHC, especially for the coefficients v 4 and v6.

Simulation of 0.3 MWt AFBC test rig burning Turkish lignites

DOE Office of Scientific and Technical Information (OSTI.GOV)

Selcuk, N.; Degirmenci, E.; Oymak, O.

1997-12-31

A system model coupling bed and freeboard models for continuous combustion of lignite particles of wide size distribution burning in their own ash in a fluidized bed combustor was modified to incorporate: (1) a procedure for faster computation of particle size distributions (PSDs) without any sacrifice in accuracy; (2) energy balance on char particles for the determination of variation of temperature with particle size, (3) plug flow assumption for the interstitial gas. An efficient and accurate computer code developed for the solution of the conservation equations for energy and chemical species was applied to the prediction of the behavior ofmore » a 0.3 MWt AFBC test rig burning low quality Turkish lignites. The construction and operation of the test rig was carried out within the scope of a cooperation agreement between Middle East Technical University (METU) and Babcock and Wilcox GAMA (BWG) under the auspices of Canadian International Development Agency (CIDA). Predicted concentration and temperature profiles and particle size distributions of solid streams were compared with measured data and found to be in reasonable agreement. The computer code replaces the conventional numerical integration of the analytical solution of population balance with direct integration in ODE form by using a powerful integrator LSODE (Livermore Solver for Ordinary Differential Equations) resulting in two orders of magnitude decrease in CPU (Central Processing Unit) time.« less

RT DDA: A hybrid method for predicting the scattering properties by densely packed media

NASA Astrophysics Data System (ADS)

Ramezan Pour, B.; Mackowski, D.

2017-12-01

The most accurate approaches to predicting the scattering properties of particulate media are based on exact solutions of the Maxwell's equations (MEs), such as the T-matrix and discrete dipole methods. Applying these techniques for optically thick targets is challenging problem due to the large-scale computations and are usually substituted by phenomenological radiative transfer (RT) methods. On the other hand, the RT technique is of questionable validity in media with large particle packing densities. In recent works, we used numerically exact ME solvers to examine the effects of particle concentration on the polarized reflection properties of plane parallel random media. The simulations were performed for plane parallel layers of wavelength-sized spherical particles, and results were compared with RT predictions. We have shown that RTE results monotonically converge to the exact solution as the particle volume fraction becomes smaller and one can observe a nearly perfect fit for packing densities of 2%-5%. This study describes the hybrid technique composed of exact and numerical scalar RT methods. The exact methodology in this work is the plane parallel discrete dipole approximation whereas the numerical method is based on the adding and doubling method. This approach not only decreases the computational time owing to the RT method but also includes the interference and multiple scattering effects, so it may be applicable to large particle density conditions.

Reduced-Order Direct Numerical Simulation of Solute Transport in Porous Media

NASA Astrophysics Data System (ADS)

Mehmani, Yashar; Tchelepi, Hamdi

2017-11-01

Pore-scale models are an important tool for analyzing fluid dynamics in porous materials (e.g., rocks, soils, fuel cells). Current direct numerical simulation (DNS) techniques, while very accurate, are computationally prohibitive for sample sizes that are statistically representative of the porous structure. Reduced-order approaches such as pore-network models (PNM) aim to approximate the pore-space geometry and physics to remedy this problem. Predictions from current techniques, however, have not always been successful. This work focuses on single-phase transport of a passive solute under advection-dominated regimes and delineates the minimum set of approximations that consistently produce accurate PNM predictions. Novel network extraction (discretization) and particle simulation techniques are developed and compared to high-fidelity DNS simulations for a wide range of micromodel heterogeneities and a single sphere pack. Moreover, common modeling assumptions in the literature are analyzed and shown that they can lead to first-order errors under advection-dominated regimes. This work has implications for optimizing material design and operations in manufactured (electrodes) and natural (rocks) porous media pertaining to energy systems. This work was supported by the Stanford University Petroleum Research Institute for Reservoir Simulation (SUPRI-B).

Modeling Soft Tissue Damage and Failure Using a Combined Particle/Continuum Approach.

PubMed

Rausch, M K; Karniadakis, G E; Humphrey, J D

2017-02-01

Biological soft tissues experience damage and failure as a result of injury, disease, or simply age; examples include torn ligaments and arterial dissections. Given the complexity of tissue geometry and material behavior, computational models are often essential for studying both damage and failure. Yet, because of the need to account for discontinuous phenomena such as crazing, tearing, and rupturing, continuum methods are limited. Therefore, we model soft tissue damage and failure using a particle/continuum approach. Specifically, we combine continuum damage theory with Smoothed Particle Hydrodynamics (SPH). Because SPH is a meshless particle method, and particle connectivity is determined solely through a neighbor list, discontinuities can be readily modeled by modifying this list. We show, for the first time, that an anisotropic hyperelastic constitutive model commonly employed for modeling soft tissue can be conveniently implemented within a SPH framework and that SPH results show excellent agreement with analytical solutions for uniaxial and biaxial extension as well as finite element solutions for clamped uniaxial extension in 2D and 3D. We further develop a simple algorithm that automatically detects damaged particles and disconnects the spatial domain along rupture lines in 2D and rupture surfaces in 3D. We demonstrate the utility of this approach by simulating damage and failure under clamped uniaxial extension and in a peeling experiment of virtual soft tissue samples. In conclusion, SPH in combination with continuum damage theory may provide an accurate and efficient framework for modeling damage and failure in soft tissues.

Modeling Soft Tissue Damage and Failure Using a Combined Particle/Continuum Approach

PubMed Central

Rausch, M. K.; Karniadakis, G. E.; Humphrey, J. D.

2016-01-01

Biological soft tissues experience damage and failure as a result of injury, disease, or simply age; examples include torn ligaments and arterial dissections. Given the complexity of tissue geometry and material behavior, computational models are often essential for studying both damage and failure. Yet, because of the need to account for discontinuous phenomena such as crazing, tearing, and rupturing, continuum methods are limited. Therefore, we model soft tissue damage and failure using a particle/continuum approach. Specifically, we combine continuum damage theory with Smoothed Particle Hydrodynamics (SPH). Because SPH is a meshless particle method, and particle connectivity is determined solely through a neighbor list, discontinuities can be readily modeled by modifying this list. We show, for the first time, that an anisotropic hyperelastic constitutive model commonly employed for modeling soft tissue can be conveniently implemented within a SPH framework and that SPH results show excellent agreement with analytical solutions for uniaxial and biaxial extension as well as finite element solutions for clamped uniaxial extension in 2D and 3D. We further develop a simple algorithm that automatically detects damaged particles and disconnects the spatial domain along rupture lines in 2D and rupture surfaces in 3D. We demonstrate the utility of this approach by simulating damage and failure under clamped uniaxial extension and in a peeling experiment of virtual soft tissue samples. In conclusion, SPH in combination with continuum damage theory may provide an accurate and efficient framework for modeling damage and failure in soft tissues. PMID:27538848

Methodology for modeling the microbial contamination of air filters.

PubMed

Joe, Yun Haeng; Yoon, Ki Young; Hwang, Jungho

2014-01-01

In this paper, we propose a theoretical model to simulate microbial growth on contaminated air filters and entrainment of bioaerosols from the filters to an indoor environment. Air filter filtration and antimicrobial efficiencies, and effects of dust particles on these efficiencies, were evaluated. The number of bioaerosols downstream of the filter could be characterized according to three phases: initial, transitional, and stationary. In the initial phase, the number was determined by filtration efficiency, the concentration of dust particles entering the filter, and the flow rate. During the transitional phase, the number of bioaerosols gradually increased up to the stationary phase, at which point no further increase was observed. The antimicrobial efficiency and flow rate were the dominant parameters affecting the number of bioaerosols downstream of the filter in the transitional and stationary phase, respectively. It was found that the nutrient fraction of dust particles entering the filter caused a significant change in the number of bioaerosols in both the transitional and stationary phases. The proposed model would be a solution for predicting the air filter life cycle in terms of microbiological activity by simulating the microbial contamination of the filter.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Na; Zhang, Peng; Kang, Wei

Multiscale simulations of fluids such as blood represent a major computational challenge of coupling the disparate spatiotemporal scales between molecular and macroscopic transport phenomena characterizing such complex fluids. In this paper, a coarse-grained (CG) particle model is developed for simulating blood flow by modifying the Morse potential, traditionally used in Molecular Dynamics for modeling vibrating structures. The modified Morse potential is parameterized with effective mass scales for reproducing blood viscous flow properties, including density, pressure, viscosity, compressibility and characteristic flow dynamics of human blood plasma fluid. The parameterization follows a standard inverse-problem approach in which the optimal micro parameters aremore » systematically searched, by gradually decoupling loosely correlated parameter spaces, to match the macro physical quantities of viscous blood flow. The predictions of this particle based multiscale model compare favorably to classic viscous flow solutions such as Counter-Poiseuille and Couette flows. It demonstrates that such coarse grained particle model can be applied to replicate the dynamics of viscous blood flow, with the advantage of bridging the gap between macroscopic flow scales and the cellular scales characterizing blood flow that continuum based models fail to handle adequately.« less

Modeling the Controlled Recrystallization of Particle-Containing Aluminum Alloys

NASA Astrophysics Data System (ADS)

Adam, Khaled; Root, Jameson M.; Long, Zhengdong; Field, David P.

2017-01-01

The recrystallized fraction for AA7050 during the solution heat treatment is highly dependent upon the history of deformation during thermomechanical processing. In this work, a state variable model was developed to predict the recrystallization volume fraction as a function of processing parameters. Particle stimulated nucleation (PSN) was observed as a dominant mechanism of recrystallization in AA7050. The mesoscale Monte Carlo Potts model was used to simulate the evolved microstructure during static recrystallization with the given recrystallization fraction determined already by the state variable model for AA7050 alloy. The spatial inhomogeneity of nucleation is obtained from the measurement of the actual second-phase particle distribution in the matrix identified using backscattered electron (BSE) imaging. The state variable model showed good fit with the experimental results, and the simulated microstructures were quantitatively comparable to the experimental results for the PSN recrystallized microstructure of 7050 aluminum alloy. It was also found that the volume fraction of recrystallization did not proceed as dictated by the Avrami equation in this alloy because of the presence of the growth inhibitors.

Astronomical Constraints on Quantum Cold Dark Matter

NASA Astrophysics Data System (ADS)

Spivey, Shane; Musielak, Z.; Fry, J.

2012-01-01

A model of quantum (`fuzzy') cold dark matter that accounts for both the halo core problem and the missing dwarf galaxies problem, which plague the usual cold dark matter paradigm, is developed. The model requires that a cold dark matter particle has a mass so small that its only allowed physical description is a quantum wave function. Each such particle in a galactic halo is bound to a gravitational potential that is created by luminous matter and by the halo itself, and the resulting wave function is described by a Schrödinger equation. To solve this equation on a galactic scale, we impose astronomical constraints that involve several density profiles used to fit data from simulations of dark matter galactic halos. The solutions to the Schrödinger equation are quantum waves which resemble the density profiles acquired from simulations, and they are used to determine the mass of the cold dark matter particle. The effects of adding certain types of baryonic matter to the halo, such as a dwarf elliptical galaxy or a supermassive black hole, are also discussed.

SPH with dynamical smoothing length adjustment based on the local flow kinematics

NASA Astrophysics Data System (ADS)

Olejnik, Michał; Szewc, Kamil; Pozorski, Jacek

2017-11-01

Due to the Lagrangian nature of Smoothed Particle Hydrodynamics (SPH), the adaptive resolution remains a challenging task. In this work, we first analyse the influence of the simulation parameters and the smoothing length on solution accuracy, in particular in high strain regions. Based on this analysis we develop a novel approach to dynamically adjust the kernel range for each SPH particle separately, accounting for the local flow kinematics. We use the Okubo-Weiss parameter that distinguishes the strain and vorticity dominated regions in the flow domain. The proposed development is relatively simple and implies only a moderate computational overhead. We validate the modified SPH algorithm for a selection of two-dimensional test cases: the Taylor-Green flow, the vortex spin-down, the lid-driven cavity and the dam-break flow against a sharp-edged obstacle. The simulation results show good agreement with the reference data and improvement of the long-term accuracy for unsteady flows. For the lid-driven cavity case, the proposed dynamical adjustment remedies the problem of tensile instability (particle clustering).

Minimum requirements for predictive pore-network modeling of solute transport in micromodels

NASA Astrophysics Data System (ADS)

Mehmani, Yashar; Tchelepi, Hamdi A.

2017-10-01

Pore-scale models are now an integral part of analyzing fluid dynamics in porous materials (e.g., rocks, soils, fuel cells). Pore network models (PNM) are particularly attractive due to their computational efficiency. However, quantitative predictions with PNM have not always been successful. We focus on single-phase transport of a passive tracer under advection-dominated regimes and compare PNM with high-fidelity direct numerical simulations (DNS) for a range of micromodel heterogeneities. We identify the minimum requirements for predictive PNM of transport. They are: (a) flow-based network extraction, i.e., discretizing the pore space based on the underlying velocity field, (b) a Lagrangian (particle tracking) simulation framework, and (c) accurate transfer of particles from one pore throat to the next. We develop novel network extraction and particle tracking PNM methods that meet these requirements. Moreover, we show that certain established PNM practices in the literature can result in first-order errors in modeling advection-dominated transport. They include: all Eulerian PNMs, networks extracted based on geometric metrics only, and flux-based nodal transfer probabilities. Preliminary results for a 3D sphere pack are also presented. The simulation inputs for this work are made public to serve as a benchmark for the research community.

Structure and rheology of star polymers in confined geometries: a mesoscopic simulation study.

PubMed

Zheng, Feiwo; Goujon, Florent; Mendonça, Ana C F; Malfreyt, Patrice; Tildesley, Dominic J

2015-11-28

Mesoscopic simulations of star polymer melts adsorbed onto solid surfaces are performed using the dissipative particle dynamics (DPD) method. A set of parameters is developed to study the low functionality star polymers under shear. The use of a new bond-angle potential between the arms of the star creates more rigid chains and discriminates between different functionalities at equilibrium, but still allows the polymers to deform appropriately under shear. The rheology of the polymer melts is studied by calculating the kinetic friction and viscosity and there is good agreement with experimental properties of these systems. The study is completed with predictive simulations of star polymer solutions in an athermal solvent.

Mechanical Degradation of Graphite/PVDF Composite Electrodes: A Model-Experimental Study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Takahashi, Kenji; Higa, Kenneth; Mair, Sunil

2015-12-11

Mechanical failure modes of a graphite/polyvinylidene difluoride (PVDF) composite electrode for lithium-ion batteries were investigated by combining realistic stress-stain tests and mathematical model predictions. Samples of PVDF mixed with conductive additive were prepared in a similar way to graphite electrodes and tested while submerged in electrolyte solution. Young's modulus and tensile strength values of wet samples were found to be approximately one-fifth and one-half of those measured for dry samples. Simulations of graphite particles surrounded by binder layers given the measured material property values suggest that the particles are unlikely to experience mechanical damage during cycling, but that the fatemore » of the surrounding composite of PVDF and conductive additive depends completely upon the conditions under which its mechanical properties were obtained. Simulations using realistic property values produced results that were consistent with earlier experimental observations.« less

Application of Gauss's law space-charge limited emission model in iterative particle tracking method

NASA Astrophysics Data System (ADS)

Altsybeyev, V. V.; Ponomarev, V. A.

2016-11-01

The particle tracking method with a so-called gun iteration for modeling the space charge is discussed in the following paper. We suggest to apply the emission model based on the Gauss's law for the calculation of the space charge limited current density distribution using considered method. Based on the presented emission model we have developed a numerical algorithm for this calculations. This approach allows us to perform accurate and low time consumpting numerical simulations for different vacuum sources with the curved emitting surfaces and also in the presence of additional physical effects such as bipolar flows and backscattered electrons. The results of the simulations of the cylindrical diode and diode with elliptical emitter with the use of axysimmetric coordinates are presented. The high efficiency and accuracy of the suggested approach are confirmed by the obtained results and comparisons with the analytical solutions.

Formation of nitrogen-containing oligomers by methylglyoxal and amines in simulated evaporating cloud droplets.

PubMed

De Haan, David O; Hawkins, Lelia N; Kononenko, Julia A; Turley, Jacob J; Corrigan, Ashley L; Tolbert, Margaret A; Jimenez, Jose L

2011-02-01

Reactions of methylglyoxal with amino acids, methylamine, and ammonium sulfate can take place in aqueous aerosol and evaporating cloud droplets. These processes are simulated by drying droplets and bulk solutions of these compounds (at low millimolar and 1 M concentrations, respectively) and analyzing the residuals by scanning mobility particle sizing, nuclear magnetic resonance, aerosol mass spectrometry (AMS), and electrospray ionization MS. The results are consistent with imine (but not diimine) formation on a time scale of seconds, followed by the formation of nitrogen-containing oligomers, methylimidazole, and dimethylimidazole products on a time scale of minutes to hours. Measured elemental ratios are consistent with imidazoles and oligomers being major reaction products, while effective aerosol densities suggest extensive reactions take place within minutes. These reactions may be a source of the light-absorbing, nitrogen-containing oligomers observed in urban and biomass-burning aerosol particles.

Smoothed Particle Hydrodynamics Simulations of Ultrarelativistic Shocks with Artificial Viscosity

NASA Astrophysics Data System (ADS)

Siegler, S.; Riffert, H.

2000-03-01

We present a fully Lagrangian conservation form of the general relativistic hydrodynamic equations for perfect fluids with artificial viscosity in a given arbitrary background spacetime. This conservation formulation is achieved by choosing suitable Lagrangian time evolution variables, from which the generic fluid variables of rest-mass density, 3-velocity, and thermodynamic pressure have to be determined. We present the corresponding equations for an ideal gas and show the existence and uniqueness of the solution. On the basis of the Lagrangian formulation we have developed a three-dimensional general relativistic smoothed particle hydrodynamics (SPH) code using the standard SPH formalism as known from nonrelativistic fluid dynamics. One-dimensional simulations of a shock tube and a wall shock are presented together with a two-dimensional test calculation of an inclined shock tube. With our method we can model ultrarelativistic fluid flows including shocks with Lorentz factors of even 1000.

Short-time dynamics of lysozyme solutions with competing short-range attraction and long-range repulsion: Experiment and theory

NASA Astrophysics Data System (ADS)

Riest, Jonas; Nägele, Gerhard; Liu, Yun; Wagner, Norman J.; Godfrin, P. Douglas

2018-02-01

Recently, atypical static features of microstructural ordering in low-salinity lysozyme protein solutions have been extensively explored experimentally and explained theoretically based on a short-range attractive plus long-range repulsive (SALR) interaction potential. However, the protein dynamics and the relationship to the atypical SALR structure remain to be demonstrated. Here, the applicability of semi-analytic theoretical methods predicting diffusion properties and viscosity in isotropic particle suspensions to low-salinity lysozyme protein solutions is tested. Using the interaction potential parameters previously obtained from static structure factor measurements, our results of Monte Carlo simulations representing seven experimental lysoyzme samples indicate that they exist either in dispersed fluid or random percolated states. The self-consistent Zerah-Hansen scheme is used to describe the static structure factor, S(q), which is the input to our calculation schemes for the short-time hydrodynamic function, H(q), and the zero-frequency viscosity η. The schemes account for hydrodynamic interactions included on an approximate level. Theoretical predictions for H(q) as a function of the wavenumber q quantitatively agree with experimental results at small protein concentrations obtained using neutron spin echo measurements. At higher concentrations, qualitative agreement is preserved although the calculated hydrodynamic functions are overestimated. We attribute the differences for higher concentrations and lower temperatures to translational-rotational diffusion coupling induced by the shape and interaction anisotropy of particles and clusters, patchiness of the lysozyme particle surfaces, and the intra-cluster dynamics, features not included in our simple globular particle model. The theoretical results for the solution viscosity, η, are in qualitative agreement with our experimental data even at higher concentrations. We demonstrate that semi-quantitative predictions of diffusion properties and viscosity of solutions of globular proteins are possible given only the equilibrium structure factor of proteins. Furthermore, we explore the effects of changing the attraction strength on H(q) and η.

An equivalent method for optimization of particle tuned mass damper based on experimental parametric study

NASA Astrophysics Data System (ADS)

Lu, Zheng; Chen, Xiaoyi; Zhou, Ying

2018-04-01

A particle tuned mass damper (PTMD) is a creative combination of a widely used tuned mass damper (TMD) and an efficient particle damper (PD) in the vibration control area. The performance of a one-storey steel frame attached with a PTMD is investigated through free vibration and shaking table tests. The influence of some key parameters (filling ratio of particles, auxiliary mass ratio, and particle density) on the vibration control effects is investigated, and it is shown that the attenuation level significantly depends on the filling ratio of particles. According to the experimental parametric study, some guidelines for optimization of the PTMD that mainly consider the filling ratio are proposed. Furthermore, an approximate analytical solution based on the concept of an equivalent single-particle damper is proposed, and it shows satisfied agreement between the simulation and experimental results. This simplified method is then used for the preliminary optimal design of a PTMD system, and a case study of a PTMD system attached to a five-storey steel structure following this optimization process is presented.

Supersonic flow of chemically reacting gas-particle mixtures. Volume 1: A theoretical analysis and development of the numerical solution

NASA Technical Reports Server (NTRS)

Penny, M. M.; Smith, S. D.; Anderson, P. G.; Sulyma, P. R.; Pearson, M. L.

1976-01-01

A numerical solution for chemically reacting supersonic gas-particle flows in rocket nozzles and exhaust plumes was described. The gas-particle flow solution is fully coupled in that the effects of particle drag and heat transfer between the gas and particle phases are treated. Gas and particles exchange momentum via the drag exerted on the gas by the particles. Energy is exchanged between the phases via heat transfer (convection and/or radiation). Thermochemistry calculations (chemical equilibrium, frozen or chemical kinetics) were shown to be uncoupled from the flow solution and, as such, can be solved separately. The solution to the set of governing equations is obtained by utilizing the method of characteristics. The equations cast in characteristic form are shown to be formally the same for ideal, frozen, chemical equilibrium and chemical non-equilibrium reacting gas mixtures. The particle distribution is represented in the numerical solution by a finite distribution of particle sizes.

Extended law of corresponding states for protein solutions

NASA Astrophysics Data System (ADS)

Platten, Florian; Valadez-Pérez, Néstor E.; Castañeda-Priego, Ramón; Egelhaaf, Stefan U.

2015-05-01

The so-called extended law of corresponding states, as proposed by Noro and Frenkel [J. Chem. Phys. 113, 2941 (2000)], involves a mapping of the phase behaviors of systems with short-range attractive interactions. While it has already extensively been applied to various model potentials, here we test its applicability to protein solutions with their complex interactions. We successfully map their experimentally determined metastable gas-liquid binodals, as available in the literature, to the binodals of short-range square-well fluids, as determined by previous as well as new Monte Carlo simulations. This is achieved by representing the binodals as a function of the temperature scaled with the critical temperature (or as a function of the reduced second virial coefficient) and the concentration scaled by the cube of an effective particle diameter, where the scalings take into account the attractive and repulsive contributions to the interaction potential, respectively. The scaled binodals of the protein solutions coincide with simulation data of the adhesive hard-sphere fluid. Furthermore, once the repulsive contributions are taken into account by the effective particle diameter, the temperature dependence of the reduced second virial coefficients follows a master curve that corresponds to a linear temperature dependence of the depth of the square-well potential. We moreover demonstrate that, based on this approach and cloud-point measurements only, second virial coefficients can be estimated, which we show to agree with values determined by light scattering or by Derjaguin-Landau-Verwey-Overbeek (DLVO)-based calculations.

Extended law of corresponding states for protein solutions.

PubMed

Platten, Florian; Valadez-Pérez, Néstor E; Castañeda-Priego, Ramón; Egelhaaf, Stefan U

2015-05-07

The so-called extended law of corresponding states, as proposed by Noro and Frenkel [J. Chem. Phys. 113, 2941 (2000)], involves a mapping of the phase behaviors of systems with short-range attractive interactions. While it has already extensively been applied to various model potentials, here we test its applicability to protein solutions with their complex interactions. We successfully map their experimentally determined metastable gas-liquid binodals, as available in the literature, to the binodals of short-range square-well fluids, as determined by previous as well as new Monte Carlo simulations. This is achieved by representing the binodals as a function of the temperature scaled with the critical temperature (or as a function of the reduced second virial coefficient) and the concentration scaled by the cube of an effective particle diameter, where the scalings take into account the attractive and repulsive contributions to the interaction potential, respectively. The scaled binodals of the protein solutions coincide with simulation data of the adhesive hard-sphere fluid. Furthermore, once the repulsive contributions are taken into account by the effective particle diameter, the temperature dependence of the reduced second virial coefficients follows a master curve that corresponds to a linear temperature dependence of the depth of the square-well potential. We moreover demonstrate that, based on this approach and cloud-point measurements only, second virial coefficients can be estimated, which we show to agree with values determined by light scattering or by Derjaguin-Landau-Verwey-Overbeek (DLVO)-based calculations.

Particle characterization of poorly water-soluble drugs using a spray freeze drying technique.

PubMed

Kondo, Masahiro; Niwa, Toshiyuki; Okamoto, Hirokazu; Danjo, Kazumi

2009-07-01

A spray freeze drying (SFD) method was developed to prepare the composite particles of poorly water-soluble drug. The aqueous solution dissolved drug and the functional polymer was sprayed directly into liquid nitrogen. Then, the iced droplets were lyophilized with freeze-dryer to prepare solid particles. Tolbutamide (TBM) and hydroxypropylmethylcellulose (HPMC) were used as a model drug and water-soluble polymeric carrier in this study, respectively. The morphological observation of particles revealed that the spherical particles having porous structure could be obtained by optimizing the loading amount of drug and polymer in the spray solution. Especially, SFD method was characterized that the prepared particles had significantly larger specific surface area comparing with those prepared by the standard spray drying technique. The physicochemical properties of the resultant particles were found to be dependent on the concentration of spray solution. When the solution with high content of drug and polymer was used, the particle size of the resulting composite particles increased and they became spherical. The specific surface area of the particles also increased as a result of higher concentration of solution. The evaluation of spray solution indicated that these results were dependent on the viscosity of spray solution. In addition, when composite particles of TBM were prepared using the SFD method with HPMC as a carrier, the crystallinity of TBM decreased as the proportion of HPMC increased. When the TBM : HPMC ratio reached 1 : 5, the crystallinity of the particles completely disappeared. The dissolution tests showed that the release profiles of poorly water-soluble TBM from SFD composite particles were drastically improved compared to bulk TBM. The 70% release time T(70) of composite particles prepared by the SFD method in a solution of pH 1.2 was quite smaller than that of bulk TBM, while in a solution of pH 6.8, it was slightly lower. In addition, the release rates were faster than those of standard spray dried (SD) composite particles for solutions of pH 1.2 and 6.8, respectively. When composite particles were prepared from mixtures with various composition ratios, T(70) was found to decrease as the proportion of HPMC increased; the release rate was faster than that of bulk TBM in a solution of pH 6.8, as well as solution of pH 1.2.

Characterization and Upscaling of Pore Scale Hydrodynamic Mass Transfer

NASA Astrophysics Data System (ADS)

Gouze, P.; Roubinet, D.; Dentz, M.; Planes, V.; Russian, A.

2017-12-01

Imaging reservoir rocks in 3D using X-ray microtomography with spatial resolution ranging from about 1 to 10 mm provides us a unique opportunity not only to characterize pore space geometry but also for simulating hydrodynamical processes. Yet, pores and throats displaying sizes smaller than the resolution cannot be distinguished on the images and must be assigned to a so called microporous phase during the process of image segmentation. Accordingly one simulated mass transfers caused by advection and diffusion in the connected pores (mobile domain) and diffusion in the microporous clusters (immobile domain) using Time Domain Random Walk (TDRW) and developed a set of metrics that can be used to monitor the different mechanisms of transport in the sample, the final objective being of proposing a simple but accurate upscaled 1D model in which the particle travel times in the mobile and immobile domain and the number of mobile-immobile transfer events (called trapping events) are independently distributed random variables characterized by PDFs. For TDRW the solute concentration is represented by the density distribution of non-interacting point-like solute particles which move due to advection and dispersion. The set of metrics derives from different spatial and temporal statistical analyses of the particle motion, and is used for characterizing the particles transport (i) in the mobile domain in relation with the velocity field properties, (ii) in the immobile domain in relation with the structure and the properties of microporous phase and at the mobile-immobile interface. We specifically focused on how to model the trapping frequency and rate into the immobile domain in relation with the structure and the spatial distribution of the mobile-immobile domain interface. This thorough analysis of the particle motion for both simple artificial structures and real rock images allowed us to derive the parametrization of the upscaled 1D model.

A purely Lagrangian method for simulating the shallow water equations on a sphere using smooth particle hydrodynamics

NASA Astrophysics Data System (ADS)

Capecelatro, Jesse

2018-03-01

It has long been suggested that a purely Lagrangian solution to global-scale atmospheric/oceanic flows can potentially outperform tradition Eulerian schemes. Meanwhile, a demonstration of a scalable and practical framework remains elusive. Motivated by recent progress in particle-based methods when applied to convection dominated flows, this work presents a fully Lagrangian method for solving the inviscid shallow water equations on a rotating sphere in a smooth particle hydrodynamics framework. To avoid singularities at the poles, the governing equations are solved in Cartesian coordinates, augmented with a Lagrange multiplier to ensure that fluid particles are constrained to the surface of the sphere. An underlying grid in spherical coordinates is used to facilitate efficient neighbor detection and parallelization. The method is applied to a suite of canonical test cases, and conservation, accuracy, and parallel performance are assessed.

IDM release behavior and surface characteristics of the novel Cu/IDM/LDPE nanocomposite for intrauterine device.

PubMed

Yang, Zhihong; Xie, Changsheng; Xiang, Hua; Feng, Jinqing; Xia, Xianping; Cai, Shuizhou

2009-03-01

Copper/indomethacin/low-density polyethylene (Cu/IDM/LDPE) nanocomposite was prepared as a novel material for intra-uterine device (IUD). IDM release profile of the nanocomposite was investigated by using spectrophotometer. The results show that IDM release rate of Cu/IDM/LDPE nanocomposite is higher in simulated uterine solution than that in methanol, confirming that the release process of IDM is dominated mainly by pore diffusion. The decrease in copper particle size and the increase in copper mass content all accelerate IDM release, indicating that IDM release rate can be adjusted by changing copper loading or copper particle size. The surface of the incubated nanocomposite was characterized by X-ray diffraction, scanning electron microscopy and energy dispersive X-ray microanalysis. A few deposits composed of P, Cl, Ca, Cu and O were observed on the nanocomposite surface, which may be related to the presence of IDM particles with large particle size.

Suppression of Space Charge Induced Beam Halo in Nonlinear Focusing Channel

DOE PAGES

Batygin, Yuri Konstantinovich; Scheinker, Alexander; Kurennoy, Sergey; ...

2016-01-29

An intense non-uniform particle beam exhibits strong emittance growth and halo formation in focusing channels due to nonlinear space charge forces of the beam. This phenomenon limits beam brightness and results in particle losses. The problem is connected with irreversible distortion of phase space volume of the beam in conventional focusing structures due to filamentation in phase space. Emittance growth is accompanied by halo formation in real space, which results in inevitable particle losses. We discuss a new approach for solving a self-consistent problem for a matched non-uniform beam in two-dimensional geometry. The resulting solution is applied to the problemmore » of beam transport, while avoiding emittance growth and halo formation by the use of nonlinear focusing field. Conservation of a beam distribution function is demonstrated analytically and by particle-in-cell simulation for a beam with a realistic beam distribution.« less

Code C# for chaos analysis of relativistic many-body systems with reactions

NASA Astrophysics Data System (ADS)

Grossu, I. V.; Besliu, C.; Jipa, Al.; Stan, E.; Esanu, T.; Felea, D.; Bordeianu, C. C.

2012-04-01

In this work we present a reaction module for “Chaos Many-Body Engine” (Grossu et al., 2010 [1]). Following our goal of creating a customizable, object oriented code library, the list of all possible reactions, including the corresponding properties (particle types, probability, cross section, particle lifetime, etc.), could be supplied as parameter, using a specific XML input file. Inspired by the Poincaré section, we propose also the “Clusterization Map”, as a new intuitive analysis method of many-body systems. For exemplification, we implemented a numerical toy-model for nuclear relativistic collisions at 4.5 A GeV/c (the SKM200 Collaboration). An encouraging agreement with experimental data was obtained for momentum, energy, rapidity, and angular π distributions. Catalogue identifier: AEGH_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGH_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 184 628 No. of bytes in distributed program, including test data, etc.: 7 905 425 Distribution format: tar.gz Programming language: Visual C#.NET 2005 Computer: PC Operating system: Net Framework 2.0 running on MS Windows Has the code been vectorized or parallelized?: Each many-body system is simulated on a separate execution thread. One processor used for each many-body system. RAM: 128 Megabytes Classification: 6.2, 6.5 Catalogue identifier of previous version: AEGH_v1_0 Journal reference of previous version: Comput. Phys. Comm. 181 (2010) 1464 External routines: Net Framework 2.0 Library Does the new version supersede the previous version?: Yes Nature of problem: Chaos analysis of three-dimensional, relativistic many-body systems with reactions. Solution method: Second order Runge-Kutta algorithm for simulating relativistic many-body systems with reactions. Object oriented solution, easy to reuse, extend and customize, in any development environment which accepts .Net assemblies or COM components. Treatment of two particles reactions and decays. For each particle, calculation of the time measured in the particle reference frame, according to the instantaneous velocity. Possibility to dynamically add particle properties (spin, isospin, etc.), and reactions/decays, using a specific XML input file. Basic support for Monte Carlo simulations. Implementation of: Lyapunov exponent, “fragmentation level”, “average system radius”, “virial coefficient”, “clusterization map”, and energy conservation precision test. As an example of use, we implemented a toy-model for nuclear relativistic collisions at 4.5 A GeV/c. Reasons for new version: Following our goal of applying chaos theory to nuclear relativistic collisions at 4.5 A GeV/c, we developed a reaction module integrated with the Chaos Many-Body Engine. In the previous version, inheriting the Particle class was the only possibility of implementing more particle properties (spin, isospin, and so on). In the new version, particle properties can be dynamically added using a dictionary object. The application was improved in order to calculate the time measured in the own reference frame of each particle. two particles reactions: a+b→c+d, decays: a→c+d, stimulated decays, more complicated schemas, implemented as various combinations of previous reactions. Following our goal of creating a flexible application, the reactions list, including the corresponding properties (cross sections, particles lifetime, etc.), could be supplied as parameter, using a specific XML configuration file. The simulation output files were modified for systems with reactions, assuring also the backward compatibility. We propose the “Clusterization Map” as a new investigation method of many-body systems. The multi-dimensional Lyapunov Exponent was adapted in order to be used for systems with variable structure. Basic support for Monte Carlo simulations was also added. Additional comments: Windows forms application for testing the engine. Easy copy/paste based deployment method. Running time: Quadratic complexity.

Local Interactions of Hydrometeors by Diffusion in Mixed-Phase Clouds

NASA Astrophysics Data System (ADS)

Baumgartner, Manuel; Spichtinger, Peter

2017-04-01

Mixed-phase clouds, containing both ice particles and liquid droplets, are important for the Earth-Atmosphere system. They modulate the radiation budget by a combination of albedo effect and greenhouse effect. In contrast to liquid water clouds, the radiative impact of clouds containing ice particles is still uncertain. Scattering and absorption highly depends in microphysical properties of ice crystals, e.g. size and shape. In addition, most precipitation on Earth forms via the ice phase. Thus, better understanding of ice processes as well as their representation in models is required. A key process for determining shape and size of ice crystals is diffusional growth. Diffusion processes in mixed-phase clouds are highly uncertain; in addition they are usually highly simplified in cloud models, especially in bulk microphysics parameterizations. The direct interaction between cloud droplets and ice particles, due to spatial inhomogeneities, is ignored; the particles can only interact via their environmental conditions. Local effects as supply of supersaturation due to clusters of droplets around ice particles are usually not represented, although they form the physical basis of the Wegener-Bergeron-Findeisen process. We present direct numerical simulations of the interaction of single ice particles and droplets, especially their local competition for the available water vapor. In addition, we show an approach to parameterize local interactions by diffusion. The suggested parameterization uses local steady-state solutions of the diffusion equations for water vapor for an ice particle as well as a droplet. The individual solutions are coupled together to obtain the desired interaction. We show some results of the scheme as implemented in a parcel model.

INTEGRATION OF PARTICLE-GAS SYSTEMS WITH STIFF MUTUAL DRAG INTERACTION

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Chao-Chin; Johansen, Anders, E-mail: ccyang@astro.lu.se, E-mail: anders@astro.lu.se

2016-06-01

Numerical simulation of numerous mm/cm-sized particles embedded in a gaseous disk has become an important tool in the study of planet formation and in understanding the dust distribution in observed protoplanetary disks. However, the mutual drag force between the gas and the particles can become so stiff—particularly because of small particles and/or strong local solid concentration—that an explicit integration of this system is computationally formidable. In this work, we consider the integration of the mutual drag force in a system of Eulerian gas and Lagrangian solid particles. Despite the entanglement between the gas and the particles under the particle-mesh construct,more » we are able to devise a numerical algorithm that effectively decomposes the globally coupled system of equations for the mutual drag force, and makes it possible to integrate this system on a cell-by-cell basis, which considerably reduces the computational task required. We use an analytical solution for the temporal evolution of each cell to relieve the time-step constraint posed by the mutual drag force, as well as to achieve the highest degree of accuracy. To validate our algorithm, we use an extensive suite of benchmarks with known solutions in one, two, and three dimensions, including the linear growth and the nonlinear saturation of the streaming instability. We demonstrate numerical convergence and satisfactory consistency in all cases. Our algorithm can, for example, be applied to model the evolution of the streaming instability with mm/cm-sized pebbles at high mass loading, which has important consequences for the formation scenarios of planetesimals.« less

Rare Event Simulation in Radiation Transport

NASA Astrophysics Data System (ADS)

Kollman, Craig

This dissertation studies methods for estimating extremely small probabilities by Monte Carlo simulation. Problems in radiation transport typically involve estimating very rare events or the expected value of a random variable which is with overwhelming probability equal to zero. These problems often have high dimensional state spaces and irregular geometries so that analytic solutions are not possible. Monte Carlo simulation must be used to estimate the radiation dosage being transported to a particular location. If the area is well shielded the probability of any one particular particle getting through is very small. Because of the large number of particles involved, even a tiny fraction penetrating the shield may represent an unacceptable level of radiation. It therefore becomes critical to be able to accurately estimate this extremely small probability. Importance sampling is a well known technique for improving the efficiency of rare event calculations. Here, a new set of probabilities is used in the simulation runs. The results are multiplied by the likelihood ratio between the true and simulated probabilities so as to keep our estimator unbiased. The variance of the resulting estimator is very sensitive to which new set of transition probabilities are chosen. It is shown that a zero variance estimator does exist, but that its computation requires exact knowledge of the solution. A simple random walk with an associated killing model for the scatter of neutrons is introduced. Large deviation results for optimal importance sampling in random walks are extended to the case where killing is present. An adaptive "learning" algorithm for implementing importance sampling is given for more general Markov chain models of neutron scatter. For finite state spaces this algorithm is shown to give, with probability one, a sequence of estimates converging exponentially fast to the true solution. In the final chapter, an attempt to generalize this algorithm to a continuous state space is made. This involves partitioning the space into a finite number of cells. There is a tradeoff between additional computation per iteration and variance reduction per iteration that arises in determining the optimal grid size. All versions of this algorithm can be thought of as a compromise between deterministic and Monte Carlo methods, capturing advantages of both techniques.

Large scale Brownian dynamics of confined suspensions of rigid particles

NASA Astrophysics Data System (ADS)

Sprinkle, Brennan; Balboa Usabiaga, Florencio; Patankar, Neelesh A.; Donev, Aleksandar

2017-12-01

We introduce methods for large-scale Brownian Dynamics (BD) simulation of many rigid particles of arbitrary shape suspended in a fluctuating fluid. Our method adds Brownian motion to the rigid multiblob method [F. Balboa Usabiaga et al., Commun. Appl. Math. Comput. Sci. 11(2), 217-296 (2016)] at a cost comparable to the cost of deterministic simulations. We demonstrate that we can efficiently generate deterministic and random displacements for many particles using preconditioned Krylov iterative methods, if kernel methods to efficiently compute the action of the Rotne-Prager-Yamakawa (RPY) mobility matrix and its "square" root are available for the given boundary conditions. These kernel operations can be computed with near linear scaling for periodic domains using the positively split Ewald method. Here we study particles partially confined by gravity above a no-slip bottom wall using a graphical processing unit implementation of the mobility matrix-vector product, combined with a preconditioned Lanczos iteration for generating Brownian displacements. We address a major challenge in large-scale BD simulations, capturing the stochastic drift term that arises because of the configuration-dependent mobility. Unlike the widely used Fixman midpoint scheme, our methods utilize random finite differences and do not require the solution of resistance problems or the computation of the action of the inverse square root of the RPY mobility matrix. We construct two temporal schemes which are viable for large-scale simulations, an Euler-Maruyama traction scheme and a trapezoidal slip scheme, which minimize the number of mobility problems to be solved per time step while capturing the required stochastic drift terms. We validate and compare these schemes numerically by modeling suspensions of boomerang-shaped particles sedimented near a bottom wall. Using the trapezoidal scheme, we investigate the steady-state active motion in dense suspensions of confined microrollers, whose height above the wall is set by a combination of thermal noise and active flows. We find the existence of two populations of active particles, slower ones closer to the bottom and faster ones above them, and demonstrate that our method provides quantitative accuracy even with relatively coarse resolutions of the particle geometry.

A PSO-Based Hybrid Metaheuristic for Permutation Flowshop Scheduling Problems

PubMed Central

Zhang, Le; Wu, Jinnan

2014-01-01

This paper investigates the permutation flowshop scheduling problem (PFSP) with the objectives of minimizing the makespan and the total flowtime and proposes a hybrid metaheuristic based on the particle swarm optimization (PSO). To enhance the exploration ability of the hybrid metaheuristic, a simulated annealing hybrid with a stochastic variable neighborhood search is incorporated. To improve the search diversification of the hybrid metaheuristic, a solution replacement strategy based on the pathrelinking is presented to replace the particles that have been trapped in local optimum. Computational results on benchmark instances show that the proposed PSO-based hybrid metaheuristic is competitive with other powerful metaheuristics in the literature. PMID:24672389

A PSO-based hybrid metaheuristic for permutation flowshop scheduling problems.

PubMed

Zhang, Le; Wu, Jinnan

2014-01-01

This paper investigates the permutation flowshop scheduling problem (PFSP) with the objectives of minimizing the makespan and the total flowtime and proposes a hybrid metaheuristic based on the particle swarm optimization (PSO). To enhance the exploration ability of the hybrid metaheuristic, a simulated annealing hybrid with a stochastic variable neighborhood search is incorporated. To improve the search diversification of the hybrid metaheuristic, a solution replacement strategy based on the pathrelinking is presented to replace the particles that have been trapped in local optimum. Computational results on benchmark instances show that the proposed PSO-based hybrid metaheuristic is competitive with other powerful metaheuristics in the literature.

Extension of moment projection method to the fragmentation process

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Shaohua; Yapp, Edward K.Y.; Akroyd, Jethro

2017-04-15

The method of moments is a simple but efficient method of solving the population balance equation which describes particle dynamics. Recently, the moment projection method (MPM) was proposed and validated for particle inception, coagulation, growth and, more importantly, shrinkage; here the method is extended to include the fragmentation process. The performance of MPM is tested for 13 different test cases for different fragmentation kernels, fragment distribution functions and initial conditions. Comparisons are made with the quadrature method of moments (QMOM), hybrid method of moments (HMOM) and a high-precision stochastic solution calculated using the established direct simulation algorithm (DSA) and advantagesmore » of MPM are drawn.« less

Application of the top-on-top model to 135Pr

NASA Astrophysics Data System (ADS)

Sugawara-Tanabe, Kazuko; Tanabe, Kosai

2017-09-01

It is proved that the Holstein-Primakoff (HP) boson expansion method is very effective for a case where both total and single-particle angular momenta have the diagonal representation along the same direction. The algebraic solution is described by two kinds of quantum numbers classifying the rotational band’s characteristic of the particle-rotor model. One is related with the wobbling motion of the rotor, and the other to the precession of the single-particle angular momentum. Employing angular-momentum dependent rigid (rig) moments of inertia (MoI), which simulate Coriolis anti-pairing effect based on the constrained self-consistent Hartree-Fock-Bogoliubov (HFB) equation, we obtain good fitting not only to the energy-level scheme, but also to the electromagnetic transition rates and the mixing ratio for 135Pr.

Efficient finite element modeling of radiation forces on elastic particles of arbitrary size and geometry.

PubMed

Glynne-Jones, Peter; Mishra, Puja P; Boltryk, Rosemary J; Hill, Martyn

2013-04-01

A finite element based method is presented for calculating the acoustic radiation force on arbitrarily shaped elastic and fluid particles. Importantly for future applications, this development will permit the modeling of acoustic forces on complex structures such as biological cells, and the interactions between them and other bodies. The model is based on a non-viscous approximation, allowing the results from an efficient, numerical, linear scattering model to provide the basis for the second-order forces. Simulation times are of the order of a few seconds for an axi-symmetric structure. The model is verified against a range of existing analytical solutions (typical accuracy better than 0.1%), including those for cylinders, elastic spheres that are of significant size compared to the acoustic wavelength, and spheroidal particles.

Two-temperature Brownian dynamics of a particle in a confining potential

NASA Astrophysics Data System (ADS)

Mancois, Vincent; Marcos, Bruno; Viot, Pascal; Wilkowski, David

2018-05-01

We consider the two-dimensional motion of a particle in a confining potential, subject to Brownian orthogonal forces associated with two different temperatures. Exact solutions are obtained for an asymmetric harmonic potential in the overdamped and underdamped regimes. For more general confining potentials, a perturbative approach shows that the stationary state exhibits some universal properties. The nonequilibrium stationary state is characterized with a nonzero orthoradial mean current, corresponding to a global rotation of the particle around the center. The rotation is due to two broken symmetries: two different temperatures and a mismatch between the principal axes of the confining asymmetric potential and the temperature axes. We confirm our predictions by performing a Brownian dynamics simulation. Finally, we propose to observe this effect on a laser-cooled atomic gas.

Numerical modeling of sorption kinetics of organic compounds to soil and sediment particles

NASA Astrophysics Data System (ADS)

Wu, Shian-chee; Gschwend, Phillip M.

1988-08-01

A numerical model is developed to simulate hydrophobic organic compound sorption kinetics, based on a retarded intraaggregate diffusion conceptualization of this solid-water exchange process. This model was used to ascertain the sensitivity of the sorption process for various sorbates to nonsteady solution concentrations and to polydisperse soil or sediment aggregate particle size distributions. Common approaches to modeling sorption kinetics amount to simplifications of our model and appear justified only when (1) the concentration fluctuations occur on a time scale which matches the sorption timescale of interest and (2) the particle size distribution is relatively narrow. Finally, a means is provided to estimate the extent of approach of a sorbing system to equilibrium as a function of aggregate size, chemical diffusivity and hydrophobicity, and system solids concentration.

Design Rule for Colloidal Crystals of DNA-Functionalized Particles

NASA Astrophysics Data System (ADS)

Martinez-Veracoechea, Francisco J.; Mladek, Bianca M.; Tkachenko, Alexei V.; Frenkel, Daan

2011-07-01

We report a Monte Carlo simulation study of the phase behavior of colloids coated with long, flexible DNA chains. We find that an important change occurs in the phase diagram when the number of DNAs per colloid is decreased below a critical value. In this case, the triple point disappears and the condensed phase that coexists with the vapor is always liquid. Our simulations thus explain why, in the dilute solutions typically used in experiments, colloids coated with a small number of DNA strands cannot crystallize. We understand this behavior in terms of the discrete nature of DNA binding.

Nanoparticle motion on the surface of drying droplets

NASA Astrophysics Data System (ADS)

Zhao, Mingfei; Yong, Xin

2018-03-01

Advances in solution-based printing and surface patterning techniques for additive manufacturing demand a clear understanding of particle dynamics in drying colloidal droplets and its relationship with deposit structure. Although the evaporation-driven deposition has been studied thoroughly for the particles dispersed in the bulk of the droplet, few investigations have focused on the particles strongly adsorbed to the droplet surface. We modeled the assembly and deposition of the surface-active particles in a drying sessile droplet with a pinned contact line by the multiphase lattice Boltzmann-Brownian dynamics method. The particle trajectory and its area density profile characterize the assembly dynamics and deposition pattern development during evaporation. While the bulk-dispersed particles continuously move to the contact line, forming the typical "coffee-ring" deposit, the interface-bound particles migrate first toward the apex and then to the contact line as the droplet dries out. To understand this unexpected behavior, we resolve the droplet velocity field both in the bulk and within the interfacial region. The simulation results agree well with the analytical solution for the Stokes flow inside an evaporating droplet. At different stages of evaporation, our study reveals that the competition between the tangential surface flow and the downward motion of the evaporating liquid-vapor interface governs the dynamics of the interface-bound particles. In particular, the interface displacement contributes to the particle motion toward the droplet apex in a short phase, while the outward advective flow prevails at the late stage of drying and carries the particles to the contact line. The final deposit of the surface-adsorbed particles exhibits a density enhancement at the center, in addition to a coffee ring. Despite its small influence on the final deposit in the present study, the distinct dynamics of surface-active particles due to the interfacial confinement could offer a new route to deposition control when combined with Marangoni effects.

3D RISM theory with fast reciprocal-space electrostatics.

PubMed

Heil, Jochen; Kast, Stefan M

2015-03-21

The calculation of electrostatic solute-solvent interactions in 3D RISM ("three-dimensional reference interaction site model") integral equation theory is recast in a form that allows for a computational treatment analogous to the "particle-mesh Ewald" formalism as used for molecular simulations. In addition, relations that connect 3D RISM correlation functions and interaction potentials with thermodynamic quantities such as the chemical potential and average solute-solvent interaction energy are reformulated in a way that calculations of expensive real-space electrostatic terms on the 3D grid are completely avoided. These methodical enhancements allow for both, a significant speedup particularly for large solute systems and a smoother convergence of predicted thermodynamic quantities with respect to box size, as illustrated for several benchmark systems.

Mesoscale Diffractive Photonics in Geosciences

NASA Astrophysics Data System (ADS)

Minin, I. V.; Minin, O. V.

2016-06-01

The scattered light by various dielectric particles in atmosphere give information about the type of molecules and particles and their location, which are important to definition of propagation limitations through atmospheric and space weather variations, crisis communications, etc. Although these investigations explain far field properties of disturbed radiations, the solution of the physical problem requires simulations of the interactions in near-field. It has been shown that strongly localized EM field near the surface of single dielectric particle may be form by non-spherical and non-symmetrical mesoscale particles both as in transmitting as in reflection mode. It was also shown that the main lobe is narrower in case of 3 cube chain than single cube in far field, but there are many side-scattering lobes. It was mentioned that unique advantages provided by mesoscale dielectric photonic crystal based particles with three spatial dimensions of arbitrary shape allow developing a new types of micro/nano-probes with subwavelength resolution for ultra compact spectrometer-free sensor for on board a spacecraft or a plane.

Do we really need a large number of particles to simulate bimolecular reactive transport with random walk methods? A kernel density estimation approach

NASA Astrophysics Data System (ADS)

Rahbaralam, Maryam; Fernàndez-Garcia, Daniel; Sanchez-Vila, Xavier

2015-12-01

Random walk particle tracking methods are a computationally efficient family of methods to solve reactive transport problems. While the number of particles in most realistic applications is in the order of 106-109, the number of reactive molecules even in diluted systems might be in the order of fractions of the Avogadro number. Thus, each particle actually represents a group of potentially reactive molecules. The use of a low number of particles may result not only in loss of accuracy, but also may lead to an improper reproduction of the mixing process, limited by diffusion. Recent works have used this effect as a proxy to model incomplete mixing in porous media. In this work, we propose using a Kernel Density Estimation (KDE) of the concentrations that allows getting the expected results for a well-mixed solution with a limited number of particles. The idea consists of treating each particle as a sample drawn from the pool of molecules that it represents; this way, the actual location of a tracked particle is seen as a sample drawn from the density function of the location of molecules represented by that given particle, rigorously represented by a kernel density function. The probability of reaction can be obtained by combining the kernels associated to two potentially reactive particles. We demonstrate that the observed deviation in the reaction vs time curves in numerical experiments reported in the literature could be attributed to the statistical method used to reconstruct concentrations (fixed particle support) from discrete particle distributions, and not to the occurrence of true incomplete mixing. We further explore the evolution of the kernel size with time, linking it to the diffusion process. Our results show that KDEs are powerful tools to improve computational efficiency and robustness in reactive transport simulations, and indicates that incomplete mixing in diluted systems should be modeled based on alternative mechanistic models and not on a limited number of particles.

From medium heterogeneity to flow and transport: A time-domain random walk approach

NASA Astrophysics Data System (ADS)

Hakoun, V.; Comolli, A.; Dentz, M.

2017-12-01

The prediction of flow and transport processes in heterogeneous porous media is based on the qualitative and quantitative understanding of the interplay between 1) spatial variability of hydraulic conductivity, 2) groundwater flow and 3) solute transport. Using a stochastic modeling approach, we study this interplay through direct numerical simulations of Darcy flow and advective transport in heterogeneous media. First, we study flow in correlated hydraulic permeability fields and shed light on the relationship between the statistics of log-hydraulic conductivity, a medium attribute, and the flow statistics. Second, we determine relationships between Eulerian and Lagrangian velocity statistics, this means, between flow and transport attributes. We show how Lagrangian statistics and thus transport behaviors such as late particle arrival times are influenced by the medium heterogeneity on one hand and the initial particle velocities on the other. We find that equidistantly sampled Lagrangian velocities can be described by a Markov process that evolves on the characteristic heterogeneity length scale. We employ a stochastic relaxation model for the equidistantly sampled particle velocities, which is parametrized by the velocity correlation length. This description results in a time-domain random walk model for the particle motion, whose spatial transitions are characterized by the velocity correlation length and temporal transitions by the particle velocities. This approach relates the statistical medium and flow properties to large scale transport, and allows for conditioning on the initial particle velocities and thus to the medium properties in the injection region. The approach is tested against direct numerical simulations.

Method for making fine and ultrafine spherical particles of zirconium titanate and other mixed metal oxide systems

DOEpatents

Hu, Michael Z.

2006-05-23

Disclosed is a method for making amorphous spherical particles of zirconium titanate and crystalline spherical particles of zirconium titanate comprising the steps of mixing an aqueous solution of zirconium salt and an aqueous solution of titanium salt into a mixed solution having equal moles of zirconium and titanium and having a total salt concentration in the range from 0.01 M to about 0.5 M. A stearic dispersant and an organic solvent is added to the mixed salt solution, subjecting the zirconium salt and the titanium salt in the mixed solution to a coprecipitation reaction forming a solution containing amorphous spherical particles of zirconium titanate wherein the volume ratio of the organic solvent to aqueous part is in the range from 1 to 5. The solution of amorphous spherical particles is incubated in an oven at a temperature .ltoreq.100.degree. C. for a period of time .ltoreq.24 hours converting the amorphous particles to fine or ultrafine crystalline spherical particles of zirconium titanate.

Size and shape of uniform particles precipitated in homogeneous solutions

NASA Astrophysics Data System (ADS)

Sevonkaev, Igor V.

The assembly of nanosize crystals into larger uniform colloids is a fundamental process that plays a critical role in the formation of a very broad range of fine-particles used in numerous applications in technology, medicine, and national security. It is widely accepted that, along with size, in most of these applications the shape of the particles represents a critical factor. In the current research, we investigate the size and shape control of uniform particles prepared by precipitation in homogeneous solutions. In the first---theoretical---part a combinational mechanism of the shape control during particle growth was proposed and analyzed numerically. The main finding of our simulation is that a proper balance of two processes, preferential attachment of transported monomers at the protruding features of the growing cluster and monomer rearrangement at the cluster surface, can yield a well-defined particle shape that persist for sizes much larger than the original seed over a large interval of time. In the experimental part, three chemically simple systems were selected MgF2, NaMgF3, and PbS for defining and evaluating the key parameters of the shape and size control of the precipitates. Thus, uniform dispersions of particles of different morphologies (spherical, cubic, platelet, and prismatic) were prepared by precipitation in aqueous solutions. The mechanisms of the formation of the resulting particles of different shapes are explained by the role of the pH, temperature, solubility, and ionic strength. Stages of particles growth were evaluated on short and long time scales, winch allowed to propose multistage mechanisms of NaMgF3 growth and estimate induction time and critical nuclei size for MgF2. In addition, for prospective numerical modeling the surface tensions of spherical and platelet particles of MgF2 were evaluated from the X-ray data by a lattice parameter change method. Also, a new method for the evaluation of the variation in the density distribution in colloidal spherical particles was proposed. This method utilizes transmission electron microscopy without high resolution mode and processes acquired images. Suggested method eliminates the dependency of the image contrast on sample crystallinity. The advantage of such approach manifested by the short time sample preparation, fast instrument tune-up, rapid image acquisition and analysis, all of which shortens the processing time.

A methodology for the rigorous verification of plasma simulation codes

NASA Astrophysics Data System (ADS)

Riva, Fabio

2016-10-01

The methodology used to assess the reliability of numerical simulation codes constitutes the Verification and Validation (V&V) procedure. V&V is composed by two separate tasks: the verification, which is a mathematical issue targeted to assess that the physical model is correctly solved, and the validation, which determines the consistency of the code results, and therefore of the physical model, with experimental data. In the present talk we focus our attention on the verification, which in turn is composed by the code verification, targeted to assess that a physical model is correctly implemented in a simulation code, and the solution verification, that quantifies the numerical error affecting a simulation. Bridging the gap between plasma physics and other scientific domains, we introduced for the first time in our domain a rigorous methodology for the code verification, based on the method of manufactured solutions, as well as a solution verification based on the Richardson extrapolation. This methodology was applied to GBS, a three-dimensional fluid code based on a finite difference scheme, used to investigate the plasma turbulence in basic plasma physics experiments and in the tokamak scrape-off layer. Overcoming the difficulty of dealing with a numerical method intrinsically affected by statistical noise, we have now generalized the rigorous verification methodology to simulation codes based on the particle-in-cell algorithm, which are employed to solve Vlasov equation in the investigation of a number of plasma physics phenomena.

A field-validated model for in situ transport of polymer-stabilized nZVI and implications for subsurface injection.

PubMed

Krol, Magdalena M; Oleniuk, Andrew J; Kocur, Chris M; Sleep, Brent E; Bennett, Peter; Xiong, Zhong; O'Carroll, Denis M

2013-07-02

Nanoscale zerovalent iron (nZVI) particles have significant potential to remediate contaminated source zones. However, the transport of these particles through porous media is not well understood, especially at the field scale. This paper describes the simulation of a field injection of carboxylmethyl cellulose (CMC) stabilized nZVI using a 3D compositional simulator, modified to include colloidal filtration theory (CFT). The model includes composition dependent viscosity and spatially and temporally variable velocity, appropriate for the simulation of push-pull tests (PPTs) with CMC stabilized nZVI. Using only attachment efficiency as a fitting parameter, model results were in good agreement with field observations when spatially variable viscosity effects on collision efficiency were included in the transport modeling. This implies that CFT-modified transport equations can be used to simulate stabilized nZVI field transport. Model results show that an increase in solution viscosity, resulting from injection of CMC stabilized nZVI suspension, affects nZVI mobility by decreasing attachment as well as changing the hydraulics of the system. This effect is especially noticeable with intermittent pumping during PPTs. Results from this study suggest that careful consideration of nZVI suspension formulation is important for optimal delivery of nZVI which can be facilitated with the use of a compositional simulator.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fogarty, Aoife C., E-mail: fogarty@mpip-mainz.mpg.de; Potestio, Raffaello, E-mail: potestio@mpip-mainz.mpg.de; Kremer, Kurt, E-mail: kremer@mpip-mainz.mpg.de

A fully atomistic modelling of many biophysical and biochemical processes at biologically relevant length- and time scales is beyond our reach with current computational resources, and one approach to overcome this difficulty is the use of multiscale simulation techniques. In such simulations, when system properties necessitate a boundary between resolutions that falls within the solvent region, one can use an approach such as the Adaptive Resolution Scheme (AdResS), in which solvent particles change their resolution on the fly during the simulation. Here, we apply the existing AdResS methodology to biomolecular systems, simulating a fully atomistic protein with an atomistic hydrationmore » shell, solvated in a coarse-grained particle reservoir and heat bath. Using as a test case an aqueous solution of the regulatory protein ubiquitin, we first confirm the validity of the AdResS approach for such systems, via an examination of protein and solvent structural and dynamical properties. We then demonstrate how, in addition to providing a computational speedup, such a multiscale AdResS approach can yield otherwise inaccessible physical insights into biomolecular function. We use our methodology to show that protein structure and dynamics can still be correctly modelled using only a few shells of atomistic water molecules. We also discuss aspects of the AdResS methodology peculiar to biomolecular simulations.« less

Rapid structural analysis of nanomaterials in aqueous solutions

NASA Astrophysics Data System (ADS)

Ryuzaki, Sou; Tsutsui, Makusu; He, Yuhui; Yokota, Kazumichi; Arima, Akihide; Morikawa, Takanori; Taniguchi, Masateru; Kawai, Tomoji

2017-04-01

Rapid structural analysis of nanoscale matter in a liquid environment represents innovative technologies that reveal the identities and functions of biologically important molecules. However, there is currently no method with high spatio-temporal resolution that can scan individual particles in solutions to gain structural information. Here we report the development of a nanopore platform realizing quantitative structural analysis for suspended nanomaterials in solutions with a high z-axis and xy-plane spatial resolution of 35.8 ± 1.1 and 12 nm, respectively. We used a low thickness-to-diameter aspect ratio pore architecture for achieving cross sectional areas of analyte (i.e. tomograms). Combining this with multiphysics simulation methods to translate ionic current data into tomograms, we demonstrated rapid structural analysis of single polystyrene (Pst) beads and single dumbbell-like Pst beads in aqueous solutions.

Calculations of critical micelle concentration by dissipative particle dynamics simulations: the role of chain rigidity.

PubMed

Lee, Ming-Tsung; Vishnyakov, Aleksey; Neimark, Alexander V

2013-09-05

Micelle formation in surfactant solutions is a self-assembly process governed by complex interplay of solvent-mediated interactions between hydrophilic and hydrophobic groups, which are commonly called heads and tails. However, the head-tail repulsion is not the only factor affecting the micelle formation. For the first time, we present a systematic study of the effect of chain rigidity on critical micelle concentration and micelle size, which is performed with the dissipative particle dynamics simulation method. Rigidity of the coarse-grained surfactant molecule was controlled by the harmonic bonds set between the second-neighbor beads. Compared to flexible molecules with the nearest-neighbor bonds being the only type of bonded interactions, rigid molecules exhibited a lower critical micelle concentration and formed larger and better-defined micelles. By varying the strength of head-tail repulsion and the chain rigidity, we constructed two-dimensional diagrams presenting how the critical micelle concentration and aggregation number depend on these parameters. We found that the solutions of flexible and rigid molecules that exhibited approximately the same critical micelle concentration could differ substantially in the micelle size and shape depending on the chain rigidity. With the increase of surfactant concentration, primary micelles of more rigid molecules were found less keen to agglomeration and formation of nonspherical aggregates characteristic of flexible molecules.

Comparative Study of the Collective Dynamics of Proteins and Inorganic Nanoparticles

PubMed Central

Haddadian, Esmael J.; Zhang, Hao; Freed, Karl F.; Douglas, Jack F.

2017-01-01

Molecular dynamics simulations of ubiquitin in water/glycerol solutions are used to test the suggestion by Karplus and coworkers that proteins in their biologically active state should exhibit a dynamics similar to ‘surface-melted’ inorganic nanoparticles (NPs). Motivated by recent studies indicating that surface-melted inorganic NPs are in a ‘glassy’ state that is an intermediate dynamical state between a solid and liquid, we probe the validity and significance of this proposed analogy. In particular, atomistic simulations of ubiquitin in solution based on CHARMM36 force field and pre-melted Ni NPs (Voter-Chen Embedded Atom Method potential) indicate a common dynamic heterogeneity, along with other features of glass-forming (GF) liquids such as collective atomic motion in the form of string-like atomic displacements, potential energy fluctuations and particle displacements with long range correlations (‘colored’ or ‘pink’ noise), and particle displacement events having a power law scaling in magnitude, as found in earthquakes. On the other hand, we find the dynamics of ubiquitin to be even more like a polycrystalline material in which the α-helix and β-sheet regions of the protein are similar to crystal grains so that the string-like collective atomic motion is concentrated in regions between the α-helix and β-sheet domains. PMID:28176808

Comparative Study of the Collective Dynamics of Proteins and Inorganic Nanoparticles

NASA Astrophysics Data System (ADS)

Haddadian, Esmael J.; Zhang, Hao; Freed, Karl F.; Douglas, Jack F.

2017-02-01

Molecular dynamics simulations of ubiquitin in water/glycerol solutions are used to test the suggestion by Karplus and coworkers that proteins in their biologically active state should exhibit a dynamics similar to ‘surface-melted’ inorganic nanoparticles (NPs). Motivated by recent studies indicating that surface-melted inorganic NPs are in a ‘glassy’ state that is an intermediate dynamical state between a solid and liquid, we probe the validity and significance of this proposed analogy. In particular, atomistic simulations of ubiquitin in solution based on CHARMM36 force field and pre-melted Ni NPs (Voter-Chen Embedded Atom Method potential) indicate a common dynamic heterogeneity, along with other features of glass-forming (GF) liquids such as collective atomic motion in the form of string-like atomic displacements, potential energy fluctuations and particle displacements with long range correlations (‘colored’ or ‘pink’ noise), and particle displacement events having a power law scaling in magnitude, as found in earthquakes. On the other hand, we find the dynamics of ubiquitin to be even more like a polycrystalline material in which the α-helix and β-sheet regions of the protein are similar to crystal grains so that the string-like collective atomic motion is concentrated in regions between the α-helix and β-sheet domains.

A conservative scheme of drift kinetic electrons for gyrokinetic simulation of kinetic-MHD processes in toroidal plasmas

NASA Astrophysics Data System (ADS)

Bao, J.; Liu, D.; Lin, Z.

2017-10-01

A conservative scheme of drift kinetic electrons for gyrokinetic simulations of kinetic-magnetohydrodynamic processes in toroidal plasmas has been formulated and verified. Both vector potential and electron perturbed distribution function are decomposed into adiabatic part with analytic solution and non-adiabatic part solved numerically. The adiabatic parallel electric field is solved directly from the electron adiabatic response, resulting in a high degree of accuracy. The consistency between electrostatic potential and parallel vector potential is enforced by using the electron continuity equation. Since particles are only used to calculate the non-adiabatic response, which is used to calculate the non-adiabatic vector potential through Ohm's law, the conservative scheme minimizes the electron particle noise and mitigates the cancellation problem. Linear dispersion relations of the kinetic Alfvén wave and the collisionless tearing mode in cylindrical geometry have been verified in gyrokinetic toroidal code simulations, which show that the perpendicular grid size can be larger than the electron collisionless skin depth when the mode wavelength is longer than the electron skin depth.

Structural relaxation of polydisperse hard spheres: comparison of the mode-coupling theory to a Langevin dynamics simulation.

PubMed

Weysser, F; Puertas, A M; Fuchs, M; Voigtmann, Th

2010-07-01

We analyze the slow glassy structural relaxation as measured through collective and tagged-particle density correlation functions obtained from Brownian dynamics simulations for a polydisperse system of quasi-hard spheres in the framework of the mode-coupling theory (MCT) of the glass transition. Asymptotic analyses show good agreement for the collective dynamics when polydispersity effects are taken into account in a multicomponent calculation, but qualitative disagreement at small q when the system is treated as effectively monodisperse. The origin of the different small-q behavior is attributed to the interplay between interdiffusion processes and structural relaxation. Numerical solutions of the MCT equations are obtained taking properly binned partial static structure factors from the simulations as input. Accounting for a shift in the critical density, the collective density correlation functions are well described by the theory at all densities investigated in the simulations, with quantitative agreement best around the maxima of the static structure factor and worst around its minima. A parameter-free comparison of the tagged-particle dynamics however reveals large quantitative errors for small wave numbers that are connected to the well-known decoupling of self-diffusion from structural relaxation and to dynamical heterogeneities. While deviations from MCT behavior are clearly seen in the tagged-particle quantities for densities close to and on the liquid side of the MCT glass transition, no such deviations are seen in the collective dynamics.

Self-Consistent Frequency Sweeping of TAE mode

NASA Astrophysics Data System (ADS)

Wang, Ge

2012-03-01

We have extended our intuitive Toroidal Alfven Wave (TAE) model [1] for describing spontaneous frequency sweeping by a destabilizing component of energetic particles. Now a fully developed self-consistent description for frequency sweeping of an isolated TAE mode has been developed. As in [1], we use the Rosenbluth, Berk,Van Dam tip theory [2], valid for low beta, large aspect ratio, circular tokamaks, to describe the evolution of the TAE wave equation. The wave is coupled to the particle dynamics that uses the Berk, Breizman, Ye map model [3] to construct the particle/wave Lagrangian associated with a phase space dependent mode structure. Then together with the appropriate Vlasov equation for describing the particle dynamics, a set of equations determining the dynamics of the system has been formulated. Adiabatic solutions have been obtained and work is underway in simulating the exact nonlinear dynamics. A status report of our results will be given at the meeting. [4pt] [1] G. Wang and H. L. Berk, Communication in Nonlinear Science and Numerical Simulation 17, 2179 (2012) [0pt] [2] M. N. Rosenbluth,; H. L. Berk, J. Van Dam and D. M. Lingberg, Phys. Rev. Lett. 68, 596 (1992). [0pt] [3] Berk, H.L.; Breizman, B.N.; Ye, H. In: Physics of Fluids B 51993, 1506 (1993)

Lagrangian particle statistics of numerically simulated shear waves

NASA Astrophysics Data System (ADS)

Kirby, J.; Briganti, R.; Brocchini, M.; Chen, Q. J.

2006-12-01

The properties of numerical solutions of various circulation models (Boussinesq-type and wave-averaged NLSWE) have been investigated on the basis of the induced horizontal flow mixing, for the case of shear waves. The mixing properties of the flow have been investigated using particle statistics, following the approach of LaCasce (2001) and Piattella et al. (2006). Both an idealized barred beach bathymetry and a test case taken from SANDYDUCK '97 have been considered. Random seeding patterns of passive tracer particles are used. The flow exhibits features similar to those discussed in literature. Differences are also evident due both to the physics (intense longshore shear shoreward of the bar) and the procedure used to obtain the statistics (lateral conditions limit the time/space window for the longshore flow). Within the Boussinesq framework, different formulations of Boussinesq type equations have been used and the results compared (Wei et al. 1995, Chen et al. (2003), Chen et al. (2006)). Analysis based on the Eulerian velocity fields suggests a close similarity between Wei et al. (1995) and Chen et. al (2006), while examination of particle displacements and implied mixing suggests a closer behaviour between Chen et al. (2003) and Chen et al. (2006). Two distinct stages of mixing are evident in all simulations: i) the first stage ends at t

The pseudo-compartment method for coupling partial differential equation and compartment-based models of diffusion.

PubMed

Yates, Christian A; Flegg, Mark B

2015-05-06

Spatial reaction-diffusion models have been employed to describe many emergent phenomena in biological systems. The modelling technique most commonly adopted in the literature implements systems of partial differential equations (PDEs), which assumes there are sufficient densities of particles that a continuum approximation is valid. However, owing to recent advances in computational power, the simulation and therefore postulation, of computationally intensive individual-based models has become a popular way to investigate the effects of noise in reaction-diffusion systems in which regions of low copy numbers exist. The specific stochastic models with which we shall be concerned in this manuscript are referred to as 'compartment-based' or 'on-lattice'. These models are characterized by a discretization of the computational domain into a grid/lattice of 'compartments'. Within each compartment, particles are assumed to be well mixed and are permitted to react with other particles within their compartment or to transfer between neighbouring compartments. Stochastic models provide accuracy, but at the cost of significant computational resources. For models that have regions of both low and high concentrations, it is often desirable, for reasons of efficiency, to employ coupled multi-scale modelling paradigms. In this work, we develop two hybrid algorithms in which a PDE in one region of the domain is coupled to a compartment-based model in the other. Rather than attempting to balance average fluxes, our algorithms answer a more fundamental question: 'how are individual particles transported between the vastly different model descriptions?' First, we present an algorithm derived by carefully redefining the continuous PDE concentration as a probability distribution. While this first algorithm shows very strong convergence to analytical solutions of test problems, it can be cumbersome to simulate. Our second algorithm is a simplified and more efficient implementation of the first, it is derived in the continuum limit over the PDE region alone. We test our hybrid methods for functionality and accuracy in a variety of different scenarios by comparing the averaged simulations with analytical solutions of PDEs for mean concentrations. © 2015 The Author(s) Published by the Royal Society. All rights reserved.

The role of the attractive and the repulsive interactions in the nonpolar solvation dynamics in simple fluids from the gas-like to the liquid-like densities

NASA Astrophysics Data System (ADS)

Yamaguchi, T.; Kimura, Y.; Hirota, N.

1999-09-01

We have performed molecular dynamics (MD) simulations of the nonpolar solvation dynamics in simple fluids composed of particles interacting through the Lennard-Jones (LJ) 12-6 potential or its repulsive part. The attractive or the repulsive part of the solute-solvent interaction is assumed to change on the excitation of a solute. We have followed the transition energy fluctuation of the solute by the equilibrium simulation. The division of the LJ potential followed the method of WCA [J. W. Weeks, D. Chandler, and H. C. Andersen, J. Chem. Phys. 54, 5237 (1971)]. We have surveyed over a wide solvent density region from gas-like to liquid-like densities at the constant temperature. When the attractive part changes, the relaxation becomes faster with an increase of the solvent density. This result contradicts with previous theories that treat the nonpolar solvation dynamics in terms of the diffusion of solvent particles. The time scale of the initial part of the relaxation is well correlated with the static fluctuation divided by the static average, which suggests the importance of the curvature of the free energy surface in the initial part of the solvation. When the repulsive part changes, the initial part of the relaxation is almost density independent, determined by the binary motion between solute and solvent. It is consistent with the result that the static fluctuation is almost proportional to the static average, which indicates the absence of the static correlation between solvent particles. On the other hand, the solvation correlation function shows rather complicated density dependence at the longer time scale. In the case of the binary mixture solvent, the relaxation time is inversely proportional to the diffusion coefficient. On the basis of the nonpolar solvation dynamics, the validity of the isolated binary collision model for the vibrational energy relaxation is also discussed, and the recent hydrodynamic theory on the vibrational energy relaxation [B. J. Cherayil and M. D. Feyer, J. Chem. Phys. 107, 7642 (1997)] is critically examined.

An intercomparison of methods for solving the stochastic collection equation with a focus on cloud radar Doppler spectra in drizzling stratocumulus

NASA Astrophysics Data System (ADS)

Lee, H.; Fridlind, A. M.; Ackerman, A. S.; Kollias, P.

2017-12-01

Cloud radar Doppler spectra provide rich information for evaluating the fidelity of particle size distributions from cloud models. The intrinsic simplifications of bulk microphysics schemes generally preclude the generation of plausible Doppler spectra, unlike bin microphysics schemes, which develop particle size distributions more organically at substantial computational expense. However, bin microphysics schemes face the difficulty of numerical diffusion leading to overly rapid large drop formation, particularly while solving the stochastic collection equation (SCE). Because such numerical diffusion can cause an even greater overestimation of radar reflectivity, an accurate method for solving the SCE is essential for bin microphysics schemes to accurately simulate Doppler spectra. While several methods have been proposed to solve the SCE, here we examine those of Berry and Reinhardt (1974, BR74), Jacobson et al. (1994, J94), and Bott (2000, B00). Using a simple box model to simulate drop size distribution evolution during precipitation formation with a realistic kernel, it is shown that each method yields a converged solution as the resolution of the drop size grid increases. However, the BR74 and B00 methods yield nearly identical size distributions in time, whereas the J94 method produces consistently larger drops throughout the simulation. In contrast to an earlier study, the performance of the B00 method is found to be satisfactory; it converges at relatively low resolution and long time steps, and its computational efficiency is the best among the three methods considered here. Finally, a series of idealized stratocumulus large-eddy simulations are performed using the J94 and B00 methods. The reflectivity size distributions and Doppler spectra obtained from the different SCE solution methods are presented and compared with observations.

Development of a particle method of characteristics (PMOC) for one-dimensional shock waves

NASA Astrophysics Data System (ADS)

Hwang, Y.-H.

2018-03-01

In the present study, a particle method of characteristics is put forward to simulate the evolution of one-dimensional shock waves in barotropic gaseous, closed-conduit, open-channel, and two-phase flows. All these flow phenomena can be described with the same set of governing equations. The proposed scheme is established based on the characteristic equations and formulated by assigning the computational particles to move along the characteristic curves. Both the right- and left-running characteristics are traced and represented by their associated computational particles. It inherits the computational merits from the conventional method of characteristics (MOC) and moving particle method, but without their individual deficiencies. In addition, special particles with dual states deduced to the enforcement of the Rankine-Hugoniot relation are deliberately imposed to emulate the shock structure. Numerical tests are carried out by solving some benchmark problems, and the computational results are compared with available analytical solutions. From the derivation procedure and obtained computational results, it is concluded that the proposed PMOC will be a useful tool to replicate one-dimensional shock waves.

Nano- and Microscale Particles in Vortex Motions in Earth's Atmosphere and Ionosphere

DOE Office of Scientific and Technical Information (OSTI.GOV)

Popel, S. I.; Izvekova, Yu. N.; Shukla, P. K.

2010-12-14

Vortex motions in the atmosphere are shown to be closely connected with dynamics of the dust nano- and microscale particles. The mechanism by which nano- and microscale particles are transported from the troposphere into the lower stratosphere by synoptic-scale vortices, simulated by the soliton solutions to the Charney-Obukhov equations (Rossby vortices), is described. Redistribution of dust particles in the ionosphere as a result of vortical motions is discussed. It is shown that excitation of acoustic-gravitational vortices at altitudes of 110-130 km as a result of development of acoustic-gravitational wave instability, associated with nonzero balance of heat fluxes, owing to solarmore » radiation, water vapors condensation, infrared emission of the atmosphere, and thermal conductivity, leads to a substantial transportation of dust particles and their mixing at altitudes of 110-120 km. One of the ways of transportation of dust particles in the ionosphere is shown to be vertical flows (streamers), which are generated by dust vortices as a result of development of parametric instability.« less

Self-Assembly of DNA-Coated Particles: Experiment, Simulation and Theory

NASA Astrophysics Data System (ADS)

Song, Minseok

The bottom-up assembly of material architectures with tunable complexity, function, composition, and structure is a long sought goal in rational materials design. One promising approach aims to harnesses the programmability and specificity of DNA hybridization in order to direct the assembly of oligonucleotide-functionalized nano- and micro-particles by tailoring, in part, interparticle interactions. DNA-programmable assembly into three-dimensionally ordered structures has attracted extensive research interest owing to emergent applications in photonics, plasmonics and catalysis and potentially many other areas. Progress on the rational design of DNA-mediated interactions to create useful two-dimensional structures (e.g., structured films), on the other hand, has been rather slow. In this thesis, we establish strategies to engineer a diversity of 2D crystalline arrangements by designing and exploiting DNA-programmable interparticle interactions. We employ a combination of simulation, theory and experiments to predict and confirm accessibility of 2D structural diversity in an effort to establish a rational approach to 2D DNA-mediated particle assembly. We start with the experimental realization of 2D DNA-mediated assembly by decorating micron-sized silica particles with covalently attached single-stranded DNA through a two-step reaction. Subsequently, we elucidate sensitivity and ultimate controllability of DNA-mediated assembly---specifically the melting transition from dispersed singlet particles to aggregated or assembled structures---through control of the concentration of commonly employed nonionic surfactants. We relate the observed tunability to an apparent coupling with the critical micelle temperature in these systems. Also, both square and hexagonal 2D ordered particle arrangements are shown to evolve from disordered aggregates under appropriate annealing conditions defined based upon pre-established melting profiles. Subsequently, the controlled mixing of complementary ssDNA functionality on individual particles ('multi-flavoring') as opposed to functionalization of particles with the same type of ssDNA ('uni-flavoring') is explored as a possible design handle for tuning interparticle interactions and, thereby, accessing diverse structures. We employ a combination of simulations, theory, and experimental validation toward establishing 'multi-flavoring' as a rational design strategy. Firstly, MD simulations are carried out using effective pair potentials to describe interparticle interactions that are representative of different degrees of ssDNA 'multi-flavoring'. These simulations reveal the template-free assembly of a diversity of 2D crystal polymorphs that is apparently tunable by controlling the relative attractive strengths between like and unlike functionalized particles. The resulting phase diagrams predict conditions (i.e., strengths of relative interparticle interactions) for obtaining crystalline phases with lattice symmetries ranging among square, alternating string hexagonal, random hexagonal, rhombic, honeycomb, and even kagome. Finally, these model findings are translated to experiments, in which binary microparticles are decorated with a tailored mixture of two different complementary ssDNA strands as a straight-forward means to realize tunable particle interactions. Guided by simple statistical mechanics and the detailed MD simulations, 'multi-flavoring' and control of solution phase particle stoichiometry resulted in experimental realization of structurally diverse 2D microparticle assemblies consistent with predictions, such as square, pentagonal and hexagonal lattices (honeycomb, kagome). The combined simulation, theory, and experimental findings reveal how control of interparticle interactions via DNA-functionalized particle "multi-flavoring" can lead to an even wider range of accessible colloidal crystal structures. The 2D experiments coupled with the model predictions may be used to provide new fundamental insight into nano- or microparticle assembly in three dimensions.

Simulation and experimental study of rheological properties of CeO2-water nanofluid

NASA Astrophysics Data System (ADS)

Loya, Adil; Stair, Jacqueline L.; Ren, Guogang

2015-10-01

Metal oxide nanoparticles offer great merits over controlling rheological, thermal, chemical and physical properties of solutions. The effectiveness of a nanoparticle to modify the properties of a fluid depends on its diffusive properties with respect to the fluid. In this study, rheological properties of aqueous fluids (i.e. water) were enhanced with the addition of CeO2 nanoparticles. This study was characterized by the outcomes of simulation and experimental results of nanofluids. The movement of nanoparticles in the fluidic media was simulated by a large-scale molecular thermal dynamic program (i.e. LAMMPS). The COMPASS force field was employed with smoothed particle hydrodynamic potential (SPH) and discrete particle dynamics potential (DPD). However, this study develops the understanding of how the rheological properties are affected due to the addition of nanoparticles in a fluid and the way DPD and SPH can be used for accurately estimating the rheological properties with Brownian effect. The rheological results of the simulation were confirmed by the convergence of the stress autocorrelation function, whereas experimental properties were measured using a rheometer. These rheological values of simulation were obtained and agreed within 5 % of the experimental values; they were identified and treated with a number of iterations and experimental tests. The results of the experiment and simulation show that 10 % CeO2 nanoparticles dispersion in water has a viscosity of 2.0-3.3 mPas.

Adaptive resolution simulation of a biomolecule and its hydration shell: Structural and dynamical properties

NASA Astrophysics Data System (ADS)

Fogarty, Aoife C.; Potestio, Raffaello; Kremer, Kurt

2015-05-01

A fully atomistic modelling of many biophysical and biochemical processes at biologically relevant length- and time scales is beyond our reach with current computational resources, and one approach to overcome this difficulty is the use of multiscale simulation techniques. In such simulations, when system properties necessitate a boundary between resolutions that falls within the solvent region, one can use an approach such as the Adaptive Resolution Scheme (AdResS), in which solvent particles change their resolution on the fly during the simulation. Here, we apply the existing AdResS methodology to biomolecular systems, simulating a fully atomistic protein with an atomistic hydration shell, solvated in a coarse-grained particle reservoir and heat bath. Using as a test case an aqueous solution of the regulatory protein ubiquitin, we first confirm the validity of the AdResS approach for such systems, via an examination of protein and solvent structural and dynamical properties. We then demonstrate how, in addition to providing a computational speedup, such a multiscale AdResS approach can yield otherwise inaccessible physical insights into biomolecular function. We use our methodology to show that protein structure and dynamics can still be correctly modelled using only a few shells of atomistic water molecules. We also discuss aspects of the AdResS methodology peculiar to biomolecular simulations.

Hydrogeology and simulation of ground-water flow in the Paluxy aquifer in the vicinity of Landfills 1 and 3, US Air Force Plant 4, Fort Worth, Texas

USGS Publications Warehouse

Kuniansky, Eve L.; Hamrick, Stanley T.

1998-01-01

Two steady-state simulations using the computer program MODFLOW were analyzed using the particle-tracking computer program, MODPATH. One simulation is the calibration simulation using Paluxy aquifer water-level data for May 1993. The second simulation includes the installed recovery wells. A variably spaced grid was designed for the model. The smallest grid cells, 25 by 25 feet, are in the vicinity of landfills 1 and 3. The largest cells, 4,864.5 by 1,441.5 feet, are at the northwestern corner of the model grid near the Parker-Tarrant County line. The modeling was accomplished with three layers representing the upper, middle, and lower zones of the Paluxy aquifer. Particles, which represent contaminant molecules moving in solution with the ground water, were tracked from well P–22M and an area below landfill 1, at the top of the upper zone of the Paluxy aquifer, for 9 years (forward tracking). The forward tracking estimates where contaminants might move by advection from 1987 to 1996. Analysis of backward tracking from the new recovery wells indicates that the simulated contributing area to the recovery wells intercepts the contaminant plume, minimizing offsite migration of the west Paluxy plume. To determine the effectiveness of the recovery wells, monitoring wells southeast of Building 14 have been installed (1996–97) for sampling.

Incompressible SPH (ISPH) with fast Poisson solver on a GPU

NASA Astrophysics Data System (ADS)

Chow, Alex D.; Rogers, Benedict D.; Lind, Steven J.; Stansby, Peter K.

2018-05-01

This paper presents a fast incompressible SPH (ISPH) solver implemented to run entirely on a graphics processing unit (GPU) capable of simulating several millions of particles in three dimensions on a single GPU. The ISPH algorithm is implemented by converting the highly optimised open-source weakly-compressible SPH (WCSPH) code DualSPHysics to run ISPH on the GPU, combining it with the open-source linear algebra library ViennaCL for fast solutions of the pressure Poisson equation (PPE). Several challenges are addressed with this research: constructing a PPE matrix every timestep on the GPU for moving particles, optimising the limited GPU memory, and exploiting fast matrix solvers. The ISPH pressure projection algorithm is implemented as 4 separate stages, each with a particle sweep, including an algorithm for the population of the PPE matrix suitable for the GPU, and mixed precision storage methods. An accurate and robust ISPH boundary condition ideal for parallel processing is also established by adapting an existing WCSPH boundary condition for ISPH. A variety of validation cases are presented: an impulsively started plate, incompressible flow around a moving square in a box, and dambreaks (2-D and 3-D) which demonstrate the accuracy, flexibility, and speed of the methodology. Fragmentation of the free surface is shown to influence the performance of matrix preconditioners and therefore the PPE matrix solution time. The Jacobi preconditioner demonstrates robustness and reliability in the presence of fragmented flows. For a dambreak simulation, GPU speed ups demonstrate up to 10-18 times and 1.1-4.5 times compared to single-threaded and 16-threaded CPU run times respectively.

Structure and thermodynamics of a mixture of patchy and spherical colloids: A multi-body association theory with complete reference fluid information

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bansal, Artee; Asthagiri, D.; Cox, Kenneth R.

A mixture of solvent particles with short-range, directional interactions and solute particles with short-range, isotropic interactions that can bond multiple times is of fundamental interest in understanding liquids and colloidal mixtures. Because of multi-body correlations, predicting the structure and thermodynamics of such systems remains a challenge. Earlier Marshall and Chapman [J. Chem. Phys. 139, 104904 (2013)] developed a theory wherein association effects due to interactions multiply the partition function for clustering of particles in a reference hard-sphere system. The multi-body effects are incorporated in the clustering process, which in their work was obtained in the absence of the bulk medium.more » The bulk solvent effects were then modeled approximately within a second order perturbation approach. However, their approach is inadequate at high densities and for large association strengths. Based on the idea that the clustering of solvent in a defined coordination volume around the solute is related to occupancy statistics in that defined coordination volume, we develop an approach to incorporate the complete information about hard-sphere clustering in a bulk solvent at the density of interest. The occupancy probabilities are obtained from enhanced sampling simulations but we also develop a concise parametric form to model these probabilities using the quasichemical theory of solutions. We show that incorporating the complete reference information results in an approach that can predict the bonding state and thermodynamics of the colloidal solute for a wide range of system conditions.« less

Development of stress boundary conditions in smoothed particle hydrodynamics (SPH) for the modeling of solids deformation

NASA Astrophysics Data System (ADS)

Douillet-Grellier, Thomas; Pramanik, Ranjan; Pan, Kai; Albaiz, Abdulaziz; Jones, Bruce D.; Williams, John R.

2017-10-01

This paper develops a method for imposing stress boundary conditions in smoothed particle hydrodynamics (SPH) with and without the need for dummy particles. SPH has been used for simulating phenomena in a number of fields, such as astrophysics and fluid mechanics. More recently, the method has gained traction as a technique for simulation of deformation and fracture in solids, where the meshless property of SPH can be leveraged to represent arbitrary crack paths. Despite this interest, application of boundary conditions within the SPH framework is typically limited to imposed velocity or displacement using fictitious dummy particles to compensate for the lack of particles beyond the boundary interface. While this is enough for a large variety of problems, especially in the case of fluid flow, for problems in solid mechanics there is a clear need to impose stresses upon boundaries. In addition to this, the use of dummy particles to impose a boundary condition is not always suitable or even feasibly, especially for those problems which include internal boundaries. In order to overcome these difficulties, this paper first presents an improved method for applying stress boundary conditions in SPH with dummy particles. This is then followed by a proposal of a formulation which does not require dummy particles. These techniques are then validated against analytical solutions to two common problems in rock mechanics, the Brazilian test and the penny-shaped crack problem both in 2D and 3D. This study highlights the fact that SPH offers a good level of accuracy to solve these problems and that results are reliable. This validation work serves as a foundation for addressing more complex problems involving plasticity and fracture propagation.

Non-modal analysis of the diocotron instability for cylindrical geometry with conducting boundary

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mikhailenko, V. V.; Seok Kim, Jin; Jo, Younghyun

2014-05-15

The temporal evolution of the linear diocotron instability of a cylindrical annular plasma column surrounded by a conducting boundary has been investigated by using the methodology of the cylindrical shearing modes. The linear solution of the initial and boundary-value problems is obtained which is valid for any time at which linear effects dominate. The solution reveals that the initial perturbations of the electron density pass through the stage of the non-modal evolution when the perturbation experiences spatio-temporal distortion pertinent to the considered geometry of the electron column. The result is confirmed by a two-dimensional cylindrical particle-in-cell simulation.

Boundary particle method for Laplace transformed time fractional diffusion equations

NASA Astrophysics Data System (ADS)

Fu, Zhuo-Jia; Chen, Wen; Yang, Hai-Tian

2013-02-01

This paper develops a novel boundary meshless approach, Laplace transformed boundary particle method (LTBPM), for numerical modeling of time fractional diffusion equations. It implements Laplace transform technique to obtain the corresponding time-independent inhomogeneous equation in Laplace space and then employs a truly boundary-only meshless boundary particle method (BPM) to solve this Laplace-transformed problem. Unlike the other boundary discretization methods, the BPM does not require any inner nodes, since the recursive composite multiple reciprocity technique (RC-MRM) is used to convert the inhomogeneous problem into the higher-order homogeneous problem. Finally, the Stehfest numerical inverse Laplace transform (NILT) is implemented to retrieve the numerical solutions of time fractional diffusion equations from the corresponding BPM solutions. In comparison with finite difference discretization, the LTBPM introduces Laplace transform and Stehfest NILT algorithm to deal with time fractional derivative term, which evades costly convolution integral calculation in time fractional derivation approximation and avoids the effect of time step on numerical accuracy and stability. Consequently, it can effectively simulate long time-history fractional diffusion systems. Error analysis and numerical experiments demonstrate that the present LTBPM is highly accurate and computationally efficient for 2D and 3D time fractional diffusion equations.

Ergodicity of the Stochastic Nosé-Hoover Heat Bath

NASA Astrophysics Data System (ADS)

Wei Chung Lo,; Baowen Li,

2010-07-01

We numerically study the ergodicity of the stochastic Nosé-Hoover heat bath whose formalism is based on the Markovian approximation for the Nosé-Hoover equation [J. Phys. Soc. Jpn. 77 (2008) 103001]. The approximation leads to a Langevin-like equation driven by a fluctuating dissipative force and multiplicative Gaussian white noise. The steady state solution of the associated Fokker-Planck equation is the canonical distribution. We investigate the dynamics of this method for the case of (i) free particle, (ii) nonlinear oscillators and (iii) lattice chains. We derive the Fokker-Planck equation for the free particle and present approximate analytical solution for the stationary distribution in the context of the Markovian approximation. Numerical simulation results for nonlinear oscillators show that this method results in a Gaussian distribution for the particles velocity. We also employ the method as heat baths to study nonequilibrium heat flow in one-dimensional Fermi-Pasta-Ulam (FPU-β) and Frenkel-Kontorova (FK) lattices. The establishment of well-defined temperature profiles are observed only when the lattice size is large. Our results provide numerical justification for such Markovian approximation for classical single- and many-body systems.

Evaluating the Role of the Air-Solution Interface on the Mechanism of Subvisible Particle Formation Caused by Mechanical Agitation for an IgG1 mAb.

PubMed

Ghazvini, Saba; Kalonia, Cavan; Volkin, David B; Dhar, Prajnaparamita

2016-05-01

Mechanical agitation of monoclonal antibody (mAb) solutions often leads to protein particle formation. In this study, various formulations of an immunoglobulin G (IgG) 1 mAb were subjected to different controlled interfacial stresses using a Langmuir trough, and protein particles formed at the interface and measured in bulk solution were characterized using atomic force microscopy and flow digital imaging. Results were compared to mAb solutions agitated in glass vials and unstressed controls. At lower pH, mAb solutions exhibited larger hysteresis in their surface pressure versus area isotherms and increased number of particles in bulk solution, when subjected to interfacial stresses. mAb samples subjected to 750-1000 interfacial compression-expansion cycles in 6 h contained high particle numbers in bulk solution, and displayed similar particulation trends when agitated in vials. At compression rates of 50 cycles in 6 h, however, particle levels in mAb solutions were comparable to unstressed controls, despite protein aggregates being present at the air-solution interface. These results suggest that while the air-solution interface serves as a nucleation site for initiating protein aggregation, the number of protein particles measured in bulk mAb solutions depends on the total number of compression cycles that proteins at the air-solution interface are subjected to within a fixed time. Copyright © 2016 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Garcia, Andres

Transport and reaction in zeolites and other porous materials, such as mesoporous silica particles, has been a focus of interest in recent years. This is in part due to the possibility of anomalous transport effects (e.g. single-file diffusion) and its impact in the reaction yield in catalytic processes. Computational simulations are often used to study these complex nonequilibrium systems. Computer simulations using Molecular Dynamics (MD) techniques are prohibitive, so instead coarse grained one-dimensional models with the aid of Kinetic Monte Carlo (KMC) simulations are used. Both techniques can be computationally expensive, both time and resource wise. These coarse-grained systems canmore » be exactly described by a set of coupled stochastic master equations, that describe the reaction-diffusion kinetics of the system. The equations can be written exactly, however, coupling between the equations and terms within the equations make it impossible to solve them exactly; approximations must be made. One of the most common methods to obtain approximate solutions is to use Mean Field (MF) theory. MF treatments yield reasonable results at high ratios of reaction rate k to hop rate h of the particles, but fail completely at low k=h due to the over-estimation of fluxes of particles within the pore. We develop a method to estimate fluxes and intrapore diffusivity in simple one- dimensional reaction-diffusion models at high and low k=h, where the pores are coupled to an equilibrated three-dimensional fluid. We thus successfully describe analytically these simple reaction-diffusion one-dimensional systems. Extensions to models considering behavior with long range steric interactions and wider pores require determination of multiple boundary conditions. We give a prescription to estimate the required parameters for these simulations. For one dimensional systems, if single-file diffusion is relaxed, additional parameters to describe particle exchange have to be introduced. We use Langevin Molecular Dynamics (MD) simulations to assess these parameters.« less

Incomplete Loading of Sodium Lauryl Sulfate and Fasted State Simulated Intestinal Fluid Micelles Within the Diffusion Layers of Dispersed Drug Particles During Dissolution.

PubMed

Galipeau, Kendra; Socki, Michael; Socia, Adam; Harmon, Paul A

2018-01-01

Poorly water soluble drug candidates have been common in developmental pipelines over the last several decades. This has fueled considerable research around understanding how bile salt and model micelles can improve drug particle dissolution rates and human drug exposure levels. However, in the pharmaceutical context only a single mechanism of how micelles load solute has been assumed, that being the direct loading mechanism put forth by Cussler and coworkers (Am Inst Chem Eng J. 1976;22(6):1006-1012) 40 years ago. In this model, micelles load at the particle surface and will be loaded to their equilibrium loading values. More recently, Kumar and Gandhi and coworkers (Langmuir. 2003;19:4014-4026) developed a comprehensive theory of micelle solubilization which also features an indirect loading mechanism which they argue should operate in ionic surfactant systems. In this mechanism, micelles cannot directly load at the solute particle surface and thus may not reach equilibrium loading values within the particle diffusion layer. In this work, we endeavor to understand if the indirect micelle loading mechanism represents a plausible description in the pharmaceutical context. The overall data in SLS and FaSSIF systems obtained here, as well as several other previously published datasets, can be described by the indirect micelle loading mechanism. Implications for pharmaceutical development of poorly soluble compounds are discussed. Copyright © 2018. Published by Elsevier Inc.

The Cirrus Parcel Model Comparison Project. Phase 1

NASA Technical Reports Server (NTRS)

Lin, Ruei-Fong; Starr, D.; DeMott, P.; Cotten, R.; Jensen, E.; Sassen, K.

2000-01-01

The cirrus Parcel Model Comparison Project involves the systematic comparison of current models of ice crystal nucleation and growth for specified, typical, cirrus cloud environments. In Phase 1 of the project reported here, simulated cirrus cloud microphysical properties are compared for situations of "warm" (-40 C) and "cold" (-60 C) cirrus subject to updrafts of 4, 20 and 100 centimeters per second, respectively. Five models are participating in the project. These models employ explicit microphysical schemes wherein the size distribution of each class of particles (aerosols and ice crystals) is resolved into bins. Simulations are made including both homogeneous and heterogeneous ice nucleation mechanisms. A single initial aerosol population of sulfuric acid particles is prescribed for all simulations. To isolate the treatment of the homogeneous freezing (of haze drops) nucleation process, the heterogeneous nucleation mechanism is disabled for a second parallel set of simulations. Qualitative agreement is found amongst the models for the homogeneous-nucleation-only simulations, e.g., the number density of nucleated ice crystals increases with the strength of the prescribed updraft. However, non-negligible quantitative differences are found. Systematic bias exists between results of a model based on a modified classical theory approach and models using an effective freezing temperature approach to the treatment of nucleation. Each approach is constrained by critical freezing data from laboratory studies. This information is necessary, but not sufficient, to construct consistent formulae for the two approaches. Large haze particles may deviate considerably from equilibrium size in moderate to strong updrafts (20-100 centimeters per second) at -60 C when the commonly invoked equilibrium assumption is lifted. The resulting difference in particle-size-dependent solution concentration of haze particles may significantly affect the ice nucleation rate during the initial nucleation interval. The uptake rate for water vapor excess by ice crystals is another key component regulating the total number of nucleated ice crystals. This rate, the product of ice number concentration and ice crystal diffusional growth rate, partially controls the peak nucleation rate achieved in an air parcel and the duration of the active nucleation time period.

Numerical Simulation of Transitional, Hypersonic Flows using a Hybrid Particle-Continuum Method

NASA Astrophysics Data System (ADS)

Verhoff, Ashley Marie

Analysis of hypersonic flows requires consideration of multiscale phenomena due to the range of flight regimes encountered, from rarefied conditions in the upper atmosphere to fully continuum flow at low altitudes. At transitional Knudsen numbers there are likely to be localized regions of strong thermodynamic nonequilibrium effects that invalidate the continuum assumptions of the Navier-Stokes equations. Accurate simulation of these regions, which include shock waves, boundary and shear layers, and low-density wakes, requires a kinetic theory-based approach where no prior assumptions are made regarding the molecular distribution function. Because of the nature of these types of flows, there is much to be gained in terms of both numerical efficiency and physical accuracy by developing hybrid particle-continuum simulation approaches. The focus of the present research effort is the continued development of the Modular Particle-Continuum (MPC) method, where the Navier-Stokes equations are solved numerically using computational fluid dynamics (CFD) techniques in regions of the flow field where continuum assumptions are valid, and the direct simulation Monte Carlo (DSMC) method is used where strong thermodynamic nonequilibrium effects are present. Numerical solutions of transitional, hypersonic flows are thus obtained with increased physical accuracy relative to CFD alone, and improved numerical efficiency is achieved in comparison to DSMC alone because this more computationally expensive method is restricted to those regions of the flow field where it is necessary to maintain physical accuracy. In this dissertation, a comprehensive assessment of the physical accuracy of the MPC method is performed, leading to the implementation of a non-vacuum supersonic outflow boundary condition in particle domains, and more consistent initialization of DSMC simulator particles along hybrid interfaces. The relative errors between MPC and full DSMC results are greatly reduced as a direct result of these improvements. Next, a new parameter for detecting rotational nonequilibrium effects is proposed and shown to offer advantages over other continuum breakdown parameters, achieving further accuracy gains. Lastly, the capabilities of the MPC method are extended to accommodate multiple chemical species in rotational nonequilibrium, each of which is allowed to equilibrate independently, enabling application of the MPC method to more realistic atmospheric flows.

Surface-charge-governed electrolyte transport in carbon nanotubes

NASA Astrophysics Data System (ADS)

Xue, Jian-Ming; Guo, Peng; Sheng, Qian

2015-08-01

The transport behavior of pressure-driven aqueous electrolyte solution through charged carbon nanotubes (CNTs) is studied by using molecular dynamics simulations. The results reveal that the presence of charges around the nanotube can remarkably reduce the flow velocity as well as the slip length of the aqueous solution, and the decreasing of magnitude depends on the number of surface charges and distribution. With 1-M KCl solution inside the carbon nanotube, the slip length decreases from 110 nm to only 14 nm when the number of surface charges increases from 0 to 12 e. This phenomenon is attributed to the increase of the solid-liquid friction force due to the electrostatic interaction between the charges and the electrolyte particles, which can impede the transports of water molecules and electrolyte ions. With the simulation results, we estimate the energy conversion efficiency of nanofluidic battery based on CNTs, and find that the highest efficiency is only around 30% but not 60% as expected in previous work. Project supported by the National Natural Science Foundation of China (Grant Nos. 11375031 and 11335003).

Process for separating and recovering an anionic dye from an aqueous solution

DOEpatents

Rogers, Robin; Horwitz, E. Philip; Bond, Andrew H.

1998-01-01

A solid/liquid phase process for the separation and recovery of an anionic dye from an aqueous solution is disclosed. The solid phase comprises separation particles having surface-bonded poly(ethylene glycol) groups, whereas the aqueous solution from which the anionic dye molecules are separated contains a poly(ethylene glycol) liquid/liquid biphase-forming amount of a dissolved lyotropic salt. After contact between the aqueous solution and separation particles, the anionic dye is bound to the particles. The bound anionic dye molecules are freed from the separation particles by contacting the anionic dye-bound particles with an aqueous solution that does not contain a poly(ethylene glycol) liquid/liquid biphase-forming amount of a dissolved lyotropic salt to form an aqueous anionic dye solution whose anionic dye concentration is preferably higher than that of the initial dye-containing solution.

Determination of partial molar volumes from free energy perturbation theory.

PubMed

Vilseck, Jonah Z; Tirado-Rives, Julian; Jorgensen, William L

2015-04-07

Partial molar volume is an important thermodynamic property that gives insights into molecular size and intermolecular interactions in solution. Theoretical frameworks for determining the partial molar volume (V°) of a solvated molecule generally apply Scaled Particle Theory or Kirkwood-Buff theory. With the current abilities to perform long molecular dynamics and Monte Carlo simulations, more direct methods are gaining popularity, such as computing V° directly as the difference in computed volume from two simulations, one with a solute present and another without. Thermodynamically, V° can also be determined as the pressure derivative of the free energy of solvation in the limit of infinite dilution. Both approaches are considered herein with the use of free energy perturbation (FEP) calculations to compute the necessary free energies of solvation at elevated pressures. Absolute and relative partial molar volumes are computed for benzene and benzene derivatives using the OPLS-AA force field. The mean unsigned error for all molecules is 2.8 cm(3) mol(-1). The present methodology should find use in many contexts such as the development and testing of force fields for use in computer simulations of organic and biomolecular systems, as a complement to related experimental studies, and to develop a deeper understanding of solute-solvent interactions.

Numerical Analysis of Shear Thickening Fluids for Blast Mitigation Applications

DTIC Science & Technology

2011-12-01

integrate with other types of physics simulation technologies ( ANSYS , 2011). One well-known product offered by ANSYS is the ANSYS CFX . The ANSYS CFD...centered. The ANSYS CFX solver uses coupled algebraic multigrid to achieve its solutions and its engineered scalability ensures a linear increase in CPU...on the user-defined distribution and size. As the numerical analysis focused on the behavior of each individual particle, the ANSYS CFX Rigid Body

Stress Wave Interactions with Tunnels Buried in Well-Characterized Jointed Media.

DTIC Science & Technology

1980-06-01

27 14 Particle Velocity and Principal Stress Fields at 62 jisec for the Elastic- Plastic Media Model (Case 1, 0.8 kbar...is used; the basic formulation is similar to the HEMP code (Ref. 3) . Tn numerical solutions and material properties are luscriben in Section 3. 3...media is 16A rock simulant. The elastic- plastic properties are modeled with the following parameters: Bulk Modulus K = .131 Mbar Shear Modulus G

Lévy flights in the presence of a point sink of finite strength

NASA Astrophysics Data System (ADS)

Janakiraman, Deepika

2017-01-01

In this paper, the absorption of a particle undergoing Lévy flight in the presence of a point sink of arbitrary strength and position is studied. The motion of such a particle is given by a modified Fokker-Planck equation whose exact solution in the Laplace domain can be described in terms of the Laplace transform of the unperturbed (absence of the sink) Green's function. This solution for the Green's function is a well-studied, generic result which applies to both fractional and usual Fokker-Planck equations alike. Using this result, the propagator and the absorption-time distribution are obtained for free Lévy flight and Lévy flight in linear and harmonic potentials in the presence of a delta function sink, and their dependence on the sink strength is analyzed. Analytical results are presented for the long-time behavior of the absorption-time distribution in all three above-mentioned potentials. Simulation results are found to corroborate closely with analytical results.

Parameter and Process Significance in Mechanistic Modeling of Cellulose Hydrolysis

NASA Astrophysics Data System (ADS)

Rotter, B.; Barry, A.; Gerhard, J.; Small, J.; Tahar, B.

2005-12-01

The rate of cellulose hydrolysis, and of associated microbial processes, is important in determining the stability of landfills and their potential impact on the environment, as well as associated time scales. To permit further exploration in this field, a process-based model of cellulose hydrolysis was developed. The model, which is relevant to both landfill and anaerobic digesters, includes a novel approach to biomass transfer between a cellulose-bound biofilm and biomass in the surrounding liquid. Model results highlight the significance of the bacterial colonization of cellulose particles by attachment through contact in solution. Simulations revealed that enhanced colonization, and therefore cellulose degradation, was associated with reduced cellulose particle size, higher biomass populations in solution, and increased cellulose-binding ability of the biomass. A sensitivity analysis of the system parameters revealed different sensitivities to model parameters for a typical landfill scenario versus that for an anaerobic digester. The results indicate that relative surface area of cellulose and proximity of hydrolyzing bacteria are key factors determining the cellulose degradation rate.

On gravitational chirality as the genesis of astrophysical jets

NASA Astrophysics Data System (ADS)

Tucker, R. W.; Walton, T. J.

2017-02-01

It has been suggested that single and double jets observed emanating from certain astrophysical objects may have a purely gravitational origin. We discuss new classes of plane-fronted and pulsed gravitational wave solutions to the equation for perturbations of Ricci-flat spacetimes around Minkowski metrics, as models for the genesis of such phenomena. These solutions are classified in terms of their chirality and generate a family of non-stationary spacetime metrics. Particular members of these families are used as backgrounds in analysing time-like solutions to the geodesic equation for test particles. They are found numerically to exhibit both single and double jet-like features with dimensionless aspect ratios suggesting that it may be profitable to include such backgrounds in simulations of astrophysical jet dynamics from rotating accretion discs involving electromagnetic fields.

Numerical Simulation of nZVI at the Field Scale

NASA Astrophysics Data System (ADS)

Chowdhury, A. I.; Krol, M.; Sleep, B. E.; O'Carroll, D. M.

2014-12-01

Nano-scale zero valent iron (nZVI) has been used at a number of contaminated sites over the last decade. At most of these sites, significant decreases in contaminant concentrations have resulted from the application of nZVI. However, limited work has been completed investigating nZVI mobility at the field-scale. In this study a three dimensional, three phase, finite difference numerical simulator (CompSim) was used to simulate nZVI and polymer transport in a variably saturated site. The model was able to accurately predict the field observed head data without parameter fitting. In addition, the numerical simulator estimated the amount of nZVI delivered to the saturated and unsaturated zones as well as the phase of nZVI (i.e., attached or aqueous phase). The simulation results showed that the injected slurry migrated radially outward from the injection well, and therefore nZVI transport was governed by injection velocity as well as viscosity of the injected solution. A suite of sensitivity analyses was performed to investigate the impact of different injection scenarios (e.g. different volume and injection rate) on nZVI migration. Simulation results showed that injection of a higher volume of nZVI delivered more iron particles at a given distance; however, not necessarily to a greater distance proportionate to the increase in volume. This study suggests that on-site synthesized nZVI particles are mobile in the subsurface and the numerical simulator can be a valuable tool for optimum design of nZVI applications.

Multiscale Simulations of Reactive Transport

NASA Astrophysics Data System (ADS)

Tartakovsky, D. M.; Bakarji, J.

2014-12-01

Discrete, particle-based simulations offer distinct advantages when modeling solute transport and chemical reactions. For example, Brownian motion is often used to model diffusion in complex pore networks, and Gillespie-type algorithms allow one to handle multicomponent chemical reactions with uncertain reaction pathways. Yet such models can be computationally more intensive than their continuum-scale counterparts, e.g., advection-dispersion-reaction equations. Combining the discrete and continuum models has a potential to resolve the quantity of interest with a required degree of physicochemical granularity at acceptable computational cost. We present computational examples of such "hybrid models" and discuss the challenges associated with coupling these two levels of description.

Microscale simulations of shock interaction with large assembly of particles for developing point-particle models

NASA Astrophysics Data System (ADS)

Thakur, Siddharth; Neal, Chris; Mehta, Yash; Sridharan, Prasanth; Jackson, Thomas; Balachandar, S.

2017-01-01

Micrsoscale simulations are being conducted for developing point-particle and other related models that are needed for the mesoscale and macroscale simulations of explosive dispersal of particles. These particle models are required to compute (a) instantaneous aerodynamic force on the particle and (b) instantaneous net heat transfer between the particle and the surrounding. A strategy for a sequence of microscale simulations has been devised that allows systematic development of the hybrid surrogate models that are applicable at conditions representative of the explosive dispersal application. The ongoing microscale simulations seek to examine particle force dependence on: (a) Mach number, (b) Reynolds number, and (c) volume fraction (different particle arrangements such as cubic, face-centered cubic (FCC), body-centered cubic (BCC) and random). Future plans include investigation of sequences of fully-resolved microscale simulations consisting of an array of particles subjected to more realistic time-dependent flows that progressively better approximate the actual problem of explosive dispersal. Additionally, effects of particle shape, size, and number in simulation as well as the transient particle deformation dependence on various parameters including: (a) particle material, (b) medium material, (c) multiple particles, (d) incoming shock pressure and speed, (e) medium to particle impedance ratio, (f) particle shape and orientation to shock, etc. are being investigated.

Modeling cesium ion exchange on fixed-bed columns of crystalline silicotitanate granules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Latheef, I.M.; Huckman, M.E.; Anthony, R.G.

2000-05-01

A mathematical model is presented to simulate Cs exchange in fixed-bed columns of a novel crystalline silicotitanate (CST) material, UOP IONSIV IE-911. A local equilibrium is assumed between the macropores and the solid crystals for the particle material balance. Axial dispersed flow and film mass-transfer resistance are incorporated into the column model. Cs equilibrium isotherms and diffusion coefficients were measured experimentally, and dispersion and film mass-transfer coefficients were estimated from correlations. Cs exchange column experiments were conducted in 5--5.7 M Na solutions and simulated using the proposed model. Best-fit diffusion coefficients from column simulations were compared with previously reported batchmore » values of Gu et al. and Huckman. Cs diffusion coefficients for the column were between 2.5 and 5.0 x 10{sup {minus}11} m{sup 2}/s for 5--5.7 M Na solutions. The effect of the isotherm shape on the Cs diffusion coefficient was investigated. The proposed model provides good fits to experimental data and may be utilized in designing commercial-scale units.« less

Comparison of the analytical and simulation results of the equilibrium beam profile

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Z. J.; Zhu Shaoping; Cao, L. H.

2007-10-15

The evolution of high current electron beams in dense plasmas has been investigated by using two-dimensional particle-in-cell (PIC) simulations with immobile ions. It is shown that electron beams are split into many filaments at the beginning due to the Weibel instability, and then different filamentation beams attract each other and coalesce. The profile of the filaments can be described by formulas. Hammer et al. [Phys. Fluids 13, 1831 (1970)] developed a self-consistent relativistic electron beam model that allows the propagation of relativistic electron fluxes in excess of the Alfven-Lawson critical-current limit for a fully neutralized beam. The equilibrium solution hasmore » been observed in the simulation results, but the electron distribution function assumed by Hammer et al. is different from the simulation results.« less

Unified solution of the Boltzmann equation for electron and ion velocity distribution functions and transport coefficients in weakly ionized plasmas

NASA Astrophysics Data System (ADS)

Konovalov, Dmitry A.; Cocks, Daniel G.; White, Ronald D.

2017-10-01

The velocity distribution function and transport coefficients for charged particles in weakly ionized plasmas are calculated via a multi-term solution of Boltzmann's equation and benchmarked using a Monte-Carlo simulation. A unified framework for the solution of the original full Boltzmann's equation is presented which is valid for ions and electrons, avoiding any recourse to approximate forms of the collision operator in various limiting mass ratio cases. This direct method using Lebedev quadratures over the velocity and scattering angles avoids the need to represent the ion mass dependence in the collision operator through an expansion in terms of the charged particle to neutral mass ratio. For the two-temperature Burnett function method considered in this study, this amounts to avoiding the need for the complex Talmi-transformation methods and associated mass-ratio expansions. More generally, we highlight the deficiencies in the two-temperature Burnett function method for heavy ions at high electric fields to calculate the ion velocity distribution function, even though the transport coefficients have converged. Contribution to the Topical Issue "Physics of Ionized Gases (SPIG 2016)", edited by Goran Poparic, Bratislav Obradovic, Dragana Maric and Aleksandar Milosavljevic.

Micro-structural characterization of precipitation-synthesized fluorapatite nano-material by transmission electron microscopy using different sample preparation techniques.

PubMed

Chinthaka Silva, G W; Ma, Longzhou; Hemmers, Oliver; Lindle, Dennis

2008-01-01

Fluorapatite is a naturally occurring mineral of the apatite group and it is well known for its high physical and chemical stability. There is a recent interest in this ceramic to be used as a radioactive waste form material due to its intriguing chemical and physical properties. In this study, the nano-sized fluorapatite particles were synthesized using a precipitation method and the material was characterized using X-ray diffraction (XRD) and transmission electron microscopy (TEM). Two well-known methods, called solution-drop and the microtome cutting, were used to prepare the sample for TEM analysis. It was found that the microtome cutting technique is advantageous for examining the particle shape and cross-sectional morphology as well as for obtaining ultra-thin samples. However, this method introduces artifacts and strong background contrast for high-resolution transmission electron microscopy (HRTEM) observation. On the other hand, phase image simulations showed that the solution-drop method is reliable and stable for HRTEM analysis. Therefore, in order to comprehensively analyze the microstructure and morphology of the nano-material, it is necessary to combine both solution-drop and microtome cutting techniques for TEM sample preparation.

Solution-derived sodalite made with Si- and Ge-ethoxide precursors for immobilizing electrorefiner salt

NASA Astrophysics Data System (ADS)

Riley, Brian J.; Lepry, William C.; Crum, Jarrod V.

2016-01-01

Chlorosodalite has the general form of Na8(AlSiO4)6Cl2 and this paper describes experiments conducted to synthesize sodalite with a solution-based approach to immobilize a simulated spent electrorefiner salt solution containing a mixture of alkali, alkaline earth, and lanthanide chlorides. The reactants used were the salt solution, NaAlO2, and either Si(OC2H5)4 or Ge(OC2H5)4. Additionally, seven different glass sintering aids (at loadings of 5 mass%) were evaluated as sintering aids for consolidating the as-made powders using a cold-press-and-sinter technique. This process of using alkoxide additives for the Group IV component can be used to produce large quantities of sodalite at near-room temperature as compared to a method where colloidal silica was used as the silica source. However, the small particle sizes inhibited densification during heat treatments.

Analytical theory of the hydrophobic effect of solutes in water.

PubMed

Urbic, Tomaz; Dill, Ken A

2017-09-01

We develop an analytical statistical-mechanical model for hydrophobic solvation in water. In this three-dimensional Mercedes-Benz-like model, two neighboring waters have three possible interaction states: a radial van der Waals interaction, a tetrahedral orientation-dependent hydrogen-bonding interaction, or no interaction. Nonpolar solutes are modeled as van der Waals particles of different radii. The model is sufficiently simple that we can calculate the partition function and thermal and volumetric properties of solvation versus temperature, pressure, and solute radius. Predictions are in good agreement with results of Monte Carlo simulations. And their trends agree with experiments on hydrophobic solute insertion. The theory shows that first-shell waters are more highly structured than bulk waters, because of hydrogen bonding, and that that structure melts out faster with temperature than it does in bulk waters. Because the theory is analytical, it can explore a broad range of solvation properties and anomalies of water, at minimal computational expense.