Predicting solvation free energies and thermodynamics in polar solvents and mixtures using a solvation-layer interface condition

NASA Astrophysics Data System (ADS)

Molavi Tabrizi, Amirhossein; Goossens, Spencer; Mehdizadeh Rahimi, Ali; Knepley, Matthew; Bardhan, Jaydeep P.

2017-03-01

We demonstrate that with two small modifications, the popular dielectric continuum model is capable of predicting, with high accuracy, ion solvation thermodynamics (Gibbs free energies, entropies, and heat capacities) in numerous polar solvents. We are also able to predict ion solvation free energies in water-co-solvent mixtures over available concentration series. The first modification to the classical dielectric Poisson model is a perturbation of the macroscopic dielectric-flux interface condition at the solute-solvent interface: we add a nonlinear function of the local electric field, giving what we have called a solvation-layer interface condition (SLIC). The second modification is including the microscopic interface potential (static potential) in our model. We show that the resulting model exhibits high accuracy without the need for fitting solute atom radii in a state-dependent fashion. Compared to experimental results in nine water-co-solvent mixtures, SLIC predicts transfer free energies to within 2.5 kJ/mol. The co-solvents include both protic and aprotic species, as well as biologically relevant denaturants such as urea and dimethylformamide. Furthermore, our results indicate that the interface potential is essential to reproduce entropies and heat capacities. These and previous tests of the SLIC model indicate that it is a promising dielectric continuum model for accurate predictions in a wide range of conditions.

Mirrored continuum and molecular scale simulations of the ignition of high-pressure phases of RDX

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

Lee, Kibaek; Stewart, D. Scott, E-mail: santc@illinois.edu, E-mail: dss@illinois.edu; Joshi, Kaushik

2016-05-14

We present a mirrored atomistic and continuum framework that is used to describe the ignition of energetic materials, and a high-pressure phase of RDX in particular. The continuum formulation uses meaningful averages of thermodynamic properties obtained from the atomistic simulation and a simplification of enormously complex reaction kinetics. In particular, components are identified based on molecular weight bin averages and our methodology assumes that both the averaged atomistic and continuum simulations are represented on the same time and length scales. The atomistic simulations of thermally initiated ignition of RDX are performed using reactive molecular dynamics (RMD). The continuum model ismore » based on multi-component thermodynamics and uses a kinetics scheme that describes observed chemical changes of the averaged atomistic simulations. Thus the mirrored continuum simulations mimic the rapid change in pressure, temperature, and average molecular weight of species in the reactive mixture. This mirroring enables a new technique to simplify the chemistry obtained from reactive MD simulations while retaining the observed features and spatial and temporal scales from both the RMD and continuum model. The primary benefit of this approach is a potentially powerful, but familiar way to interpret the atomistic simulations and understand the chemical events and reaction rates. The approach is quite general and thus can provide a way to model chemistry based on atomistic simulations and extend the reach of those simulations.« less

An EQT-based cDFT approach for thermodynamic properties of confined fluid mixtures

NASA Astrophysics Data System (ADS)

Motevaselian, M. H.; Aluru, N. R.

2017-04-01

We present an empirical potential-based quasi-continuum theory (EQT) to predict the structure and thermodynamic properties of confined fluid mixtures. The central idea in the EQT is to construct potential energies that integrate important atomistic details into a continuum-based model such as the Nernst-Planck equation. The EQT potentials can be also used to construct the excess free energy functional, which is required for the grand potential in the classical density functional theory (cDFT). In this work, we use the EQT-based grand potential to predict various thermodynamic properties of a confined binary mixture of hydrogen and methane molecules inside graphene slit channels of different widths. We show that the EQT-cDFT predictions for the structure, surface tension, solvation force, and local pressure tensor profiles are in good agreement with the molecular dynamics simulations. Moreover, we study the effect of different bulk compositions and channel widths on the thermodynamic properties. Our results reveal that the composition of methane in the mixture can significantly affect the ordering of molecules and thermodynamic properties under confinement. In addition, we find that graphene is selective to methane molecules.

Implementation and Validation of the Viscoelastic Continuum Damage Theory for Asphalt Mixture and Pavement Analysis in Brazil

NASA Astrophysics Data System (ADS)

Nascimento, Luis Alberto Herrmann do

This dissertation presents the implementation and validation of the viscoelastic continuum damage (VECD) model for asphalt mixture and pavement analysis in Brazil. It proposes a simulated damage-to-fatigue cracked area transfer function for the layered viscoelastic continuum damage (LVECD) program framework and defines the model framework's fatigue cracking prediction error for asphalt pavement reliability-based design solutions in Brazil. The research is divided into three main steps: (i) implementation of the simplified viscoelastic continuum damage (S-VECD) model in Brazil (Petrobras) for asphalt mixture characterization, (ii) validation of the LVECD model approach for pavement analysis based on field performance observations, and defining a local simulated damage-to-cracked area transfer function for the Fundao Project's pavement test sections in Rio de Janeiro, RJ, and (iii) validation of the Fundao project local transfer function to be used throughout Brazil for asphalt pavement fatigue cracking predictions, based on field performance observations of the National MEPDG Project's pavement test sections, thereby validating the proposed framework's prediction capability. For the first step, the S-VECD test protocol, which uses controlled-on-specimen strain mode-of-loading, was successfully implemented at the Petrobras and used to characterize Brazilian asphalt mixtures that are composed of a wide range of asphalt binders. This research verified that the S-VECD model coupled with the GR failure criterion is accurate for fatigue life predictions of Brazilian asphalt mixtures, even when very different asphalt binders are used. Also, the applicability of the load amplitude sweep (LAS) test for the fatigue characterization of the asphalt binders was checked, and the effects of different asphalt binders on the fatigue damage properties of the asphalt mixtures was investigated. The LAS test results, modeled according to VECD theory, presented a strong correlation with the asphalt mixtures' fatigue performance. In the second step, the S-VECD test protocol was used to characterize the asphalt mixtures used in the 27 selected Fundao project test sections and subjected to real traffic loading. Thus, the asphalt mixture properties, pavement structure data, traffic loading, and climate were input into the LVECD program for pavement fatigue cracking performance simulations. The simulation results showed good agreement with the field-observed distresses. Then, a damage shift approach, based on the initial simulated damage growth rate, was introduced in order to obtain a unique relationship between the LVECD-simulated shifted damage and the pavement-observed fatigue cracked areas. This correlation was fitted to a power form function and defined as the averaged reduced damage-to-cracked area transfer function. The last step consisted of using the averaged reduced damage-to-cracked area transfer function that was developed in the Fundao project to predict pavement fatigue cracking in 17 National MEPDG project test sections. The procedures for the material characterization and pavement data gathering adopted in this step are similar to those used for the Fundao project simulations. This research verified that the transfer function defined for the Fundao project sections can be used for the fatigue performance predictions of a wide range of pavements all over Brazil, as the predicted and observed cracked areas for the National MEPDG pavements presented good agreement, following the same trends found for the Fundao project pavement sites. Based on the prediction errors determined for all 44 pavement test sections (Fundao and National MEPDG test sections), the proposed framework's prediction capability was determined so that reliability-based solutions can be applied for flexible pavement design. It was concluded that the proposed LVECD program framework has very good fatigue cracking prediction capability.

Microdamage healing in asphalt and asphalt concrete, Volume 4 : a viscoelastic continuum damage fatigue model of asphalt concrete with microdamage healing

DOT National Transportation Integrated Search

2001-06-01

A mechanistic approach to fatigue characterization of asphalt-aggregate mixtures is presented in this volume. This approach is founded on a uniaxial viscoelastic correspondence principle is applied in order to evaluate damage growth and healing in cy...

A numerical study of shock wave reflections on low density foam

NASA Astrophysics Data System (ADS)

Baer, M. R.

1992-06-01

A continuum mixture theory is used to describe shock wave reflections on low density open-cell polyurethane foam. Numerical simulations are compared to the shock tube experiments of Skews (1991) and detailed wave fields are shown of a shock wave interacting with a layer of foam adjacent to a rigid wall boundary. These comparisons demonstrate that a continuum mixture theory describes well the shock interactions with low density foam.

Energy transfer by radiation in non-grey atomic gases in isothermal and non-isothermal slabs

NASA Technical Reports Server (NTRS)

Poon, P. T. Y.

1975-01-01

A multiband model for the absorption coefficient of atomic hydrogen-helium plasmas is constructed which includes continuum and line contributions. Emission from 28 stronger lines of 106 that have been screened is considered, of which 21 are from hydrogen and 7 belong to helium, with reabsorption due to line-line, line-continuum overlap accurately accounted for. The model is utilized in the computation of intensities and fluxes from shock-heated slabs of 85% H2-15% He mixtures for slab thicknesses from 1 to 30 cm, temperature from 10,000 to 20,000 K, and for different densities. In conjunction with the multiband model, simple numerical schemes have been devised which provide a quick and comprehensive way of computing radiative energy transfer in nonisothermal and nongrey gases.

Multiscale Modeling of Mesoscale and Interfacial Phenomena

NASA Astrophysics Data System (ADS)

Petsev, Nikolai Dimitrov

With rapidly emerging technologies that feature interfaces modified at the nanoscale, traditional macroscopic models are pushed to their limits to explain phenomena where molecular processes can play a key role. Often, such problems appear to defy explanation when treated with coarse-grained continuum models alone, yet remain prohibitively expensive from a molecular simulation perspective. A prominent example is surface nanobubbles: nanoscopic gaseous domains typically found on hydrophobic surfaces that have puzzled researchers for over two decades due to their unusually long lifetimes. We show how an entirely macroscopic, non-equilibrium model explains many of their anomalous properties, including their stability and abnormally small gas-side contact angles. From this purely transport perspective, we investigate how factors such as temperature and saturation affect nanobubbles, providing numerous experimentally testable predictions. However, recent work also emphasizes the relevance of molecular-scale phenomena that cannot be described in terms of bulk phases or pristine interfaces. This is true for nanobubbles as well, whose nanoscale heights may require molecular detail to capture the relevant physics, in particular near the bubble three-phase contact line. Therefore, there is a clear need for general ways to link molecular granularity and behavior with large-scale continuum models in the treatment of many interfacial problems. In light of this, we have developed a general set of simulation strategies that couple mesoscale particle-based continuum models to molecular regions simulated through conventional molecular dynamics (MD). In addition, we derived a transport model for binary mixtures that opens the possibility for a wide range of applications in biological and drug delivery problems, and is readily reconciled with our hybrid MD-continuum techniques. Approaches that couple multiple length scales for fluid mixtures are largely absent in the literature, and we provide a novel and general framework for multiscale modeling of systems featuring one or more dissolved species. This makes it possible to retain molecular detail for parts of the problem that require it while using a simple, continuum description for parts where high detail is unnecessary, reducing the number of degrees of freedom (i.e. number of particles) dramatically. This opens the possibility for modeling ion transport in biological processes and biomolecule assembly in ionic solution, as well as electrokinetic phenomena at interfaces such as corrosion. The number of particles in the system is further reduced through an integrated boundary approach, which we apply to colloidal suspensions. In this thesis, we describe this general framework for multiscale modeling single- and multicomponent systems, provide several simple equilibrium and non-equilibrium case studies, and discuss future applications.

Ab Initio Studies of Shock-Induced Chemical Reactions of Inter-Metallics

NASA Astrophysics Data System (ADS)

Zaharieva, Roussislava; Hanagud, Sathya

2009-06-01

Shock-induced and shock assisted chemical reactions of intermetallic mixtures are studied by many researchers, using both experimental and theoretical techniques. The theoretical studies are primarily at continuum scales. The model frameworks include mixture theories and meso-scale models of grains of porous mixtures. The reaction models vary from equilibrium thermodynamic model to several non-equilibrium thermodynamic models. The shock-effects are primarily studied using appropriate conservation equations and numerical techniques to integrate the equations. All these models require material constants from experiments and estimates of transition states. Thus, the objective of this paper is to present studies based on ab initio techniques. The ab inito studies, to date, use ab inito molecular dynamics. This paper presents a study that uses shock pressures, and associated temperatures as starting variables. Then intermetallic mixtures are modeled as slabs. The required shock stresses are created by straining the lattice. Then, ab initio binding energy calculations are used to examine the stability of the reactions. Binding energies are obtained for different strain components super imposed on uniform compression and finite temperatures. Then, vibrational frequencies and nudge elastic band techniques are used to study reactivity and transition states. Examples include Ni and Al.

A quantum mechanical strategy to investigate the structure of liquids: the cases of acetonitrile, formamide, and their mixture.

PubMed

Mennucci, Benedetta; da Silva, Clarissa O

2008-06-05

A computational strategy based on quantum mechanical (QM) calculations and continuum solvation models is used to investigate the structure of liquids (either neat liquids or mixtures). The strategy is based on the comparison of calculated and experimental spectroscopic properties (IR-Raman vibrational frequencies and Raman intensities). In particular, neat formamide, neat acetonitrile, and their equimolar mixture are studied comparing isolated and solvated clusters of different nature and size. In all cases, the study seems to indicate that liquids, even when strongly associated, can be effectively modeled in terms of a shell-like system in which clusters of strongly interacting molecules (the microenvironments) are solvated by a polarizable macroenvironment represented by the rest of the molecules. Only taking into proper account both these effects can a correct picture of the liquid structure be achieved.

A multiscale quasi-continuum theory to determine thermodynamic properties of fluid mixtures in nanochannels

NASA Astrophysics Data System (ADS)

Motevaselian, Mohammad Hossein; Mashayak, Sikandar Y.; Aluru, Narayana R.

2015-11-01

We present an empirical potential-based quasi-continuum theory (EQT) that seamlessly integrates the interatomic potentials into a continuum framework such as the Nernst-Planck equation. EQT is a simple and fast approach, which provides accurate predictions of potential of mean force (PMF) and density distribution of confined fluids at multiple length-scales, ranging from few Angstroms to macro meters. The EQT potentials can be used to construct the excess free energy functional in the classical density functional theory (cDFT). The combination of EQT and cDFT (EQT-cDFT), allows one to predict the thermodynamic properties of confined fluids. Recently, the EQT-cDFT framework was developed for single component LJ fluids confined in slit-like graphene channels. In this work, we extend the framework to confined LJ fluid mixtures and demonstrate it by simulating a mixture of methane and hydrogen molecules inside slit-like graphene channels. We show that the EQT-cDFT predictions for the structure of the confined fluid mixture compare well with the MD simulations. In addition, our results show that graphene nanochannels exhibit a selective adsorption of methane over hydrogen.

Collective effects in models for interacting molecular motors and motor-microtubule mixtures

NASA Astrophysics Data System (ADS)

Menon, Gautam I.

2006-12-01

Three problems in the statistical mechanics of models for an assembly of molecular motors interacting with cytoskeletal filaments are reviewed. First, a description of the hydrodynamical behaviour of density-density correlations in fluctuating ratchet models for interacting molecular motors is outlined. Numerical evidence indicates that the scaling properties of dynamical behaviour in such models belong to the KPZ universality class. Second, the generalization of such models to include boundary injection and removal of motors is provided. In common with known results for the asymmetric exclusion processes, simulations indicate that such models exhibit sharp boundary driven phase transitions in the thermodynamic limit. In the third part of this paper, recent progress towards a continuum description of pattern formation in mixtures of motors and microtubules is described, and a non-equilibrium “phase-diagram” for such systems discussed.

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

Motevaselian, M. H.; Mashayak, S. Y.; Aluru, N. R., E-mail: aluru@illinois.edu

Empirical potential-based quasi-continuum theory (EQT) provides a route to incorporate atomistic detail into continuum framework such as the Nernst-Planck equation. EQT can also be used to construct a grand potential functional for classical density functional theory (cDFT). The combination of EQT and cDFT provides a simple and fast approach to predict the inhomogeneous density, potential profiles, and thermodynamic properties of confined fluids. We extend the EQT-cDFT approach to confined fluid mixtures and demonstrate it by simulating a mixture of methane and hydrogen inside slit-like channels of graphene. We show that the EQT-cDFT predictions for the structure of the confined fluidmore » mixture compare well with the molecular dynamics simulation results. In addition, our results show that graphene slit nanopores exhibit a selective adsorption of methane over hydrogen.« less

Measurements of the structure of an ionizing shock wave in a hydrogen-helium mixture

NASA Technical Reports Server (NTRS)

Leibowitz, L. P.

1972-01-01

Shock structure during ionization of a hydrogen-helium mixture was studied using hydrogen line and continuum emission measurements. A reaction scheme is proposed which includes hydrogen dissociation and a two-step excitation-ionization mechanism for hydrogen ionization by atom-atom and atom-electron collisions. Agreement was achieved between numerical calculations and measurements of emission intensity as a function of time for shock velocities from 13 to 20 km/sec in a 0.208 H2 - 0.792 He mixture. The electron temperature was found to be significantly different from the heavy particle temperature during much of the ionization process. Similar time histories for H beta and continuum emission indicate upper level populations of hydrogen in equilibrium with the electron concentration during the relaxation process.

Measurements of the structure of an ionizing shock wave in a hydrogen-helium mixture.

NASA Technical Reports Server (NTRS)

Leibowitz, L. P.

1973-01-01

Shock structure during ionization of a hydrogen-helium mixture has been followed using hydrogen line and continuum emission measurements. A reaction scheme is proposed which includes hydrogen dissociation and a two-step excitation-ionization mechanism for hydrogen ionization by atom-atom and atom-electron collisions. Agreement has been achieved between numerical calculations and measurements of emission intensity as a function of time for shock velocities from 13 to 20 km/sec in a 0.208 H2-0.792 He mixture. The electron temperature was found to be significantly different from the heavy particle temperature during much of the ionization process. Similar time histories for H beta and continuum emission indicate upper level populations of hydrogen in equilibrium with the electron concentration during the relaxation process.

Multi-scale Rule-of-Mixtures Model of Carbon Nanotube/Carbon Fiber/Epoxy Lamina

NASA Technical Reports Server (NTRS)

Frankland, Sarah-Jane V.; Roddick, Jaret C.; Gates, Thomas S.

2005-01-01

A unidirectional carbon fiber/epoxy lamina in which the carbon fibers are coated with single-walled carbon nanotubes is modeled with a multi-scale method, the atomistically informed rule-of-mixtures. This multi-scale model is designed to include the effect of the carbon nanotubes on the constitutive properties of the lamina. It included concepts from the molecular dynamics/equivalent continuum methods, micromechanics, and the strength of materials. Within the model both the nanotube volume fraction and nanotube distribution were varied. It was found that for a lamina with 60% carbon fiber volume fraction, the Young's modulus in the fiber direction varied with changes in the nanotube distribution, from 138.8 to 140 GPa with nanotube volume fractions ranging from 0.0001 to 0.0125. The presence of nanotube near the surface of the carbon fiber is therefore expected to have a small, but positive, effect on the constitutive properties of the lamina.

Spectral variability of plagioclase-mafic mixtures (3): Quantitative analysis applying the MGM algorithm

NASA Astrophysics Data System (ADS)

Serventi, Giovanna; Carli, Cristian; Sgavetti, Maria

2015-07-01

Among the techniques to detect planet's mineralogical composition remote sensing, visible and near-infrared (VNIR) reflectance spectroscopy is a powerful tool, because crystal field absorption bands are related to particular transitional metals in well-defined crystal structures, e.g., Fe2+ in M1 and M2 sites of olivine (OL) or pyroxene (PX). Although OL, PX and their mixtures have been widely studied, plagioclase (PL), considered a spectroscopically transparent mineral, has been poorly analyzed. In this work we quantitatively investigate the influence of plagioclase absorption band on the absorption bands of Fe, Mg minerals using the Modified Gaussian Model - MGM (Sunshine, J.M. et al. [1990]. J. Geophys. Res. 95, 6955-6966). We consider three plagioclase compositions of varying FeO wt.% contents and five mafic end-members (1) 56% orthopyroxene and 44% clinopyroxene, (2) 28% olivine and 72% orthopyroxene, (3) 30% orthopyroxene and 70% olivine, (4) 100% olivine and (5) 100% orthopyroxene, at two different particle sizes. The spectral parameters considered here are: band depth, band center, band width, c0 (the continuum intercept) and c1 (the continuum offset). In particular, we show the variation of the plagioclase and composite (plagioclase-olivine) band spectral parameters versus the volumetric iron content related to the plagioclase abundance in mixtures. Generally, increasing the vol. FeO% due to the PL: (1) 1250 nm band deepens with linear trend in mixtures with pyroxenes, while it decreases in mixtures with olivine, with trend shifting from parabolic to linear increasing the olivine content in end-member; (2) 1250 nm band center moves towards longer wavelengths with linear trend in pyroxene-rich mixtures and parabolic trend in olivine-rich mixtures; and (3) 1250 nm band clearly widens with linear trend in olivine-free mixtures, while the widening is only slight in olivine-rich mixtures. We also outline how spectral parameters can be ambiguous leading to an incorrect mineralogical interpretation. Furthermore, we show the presence of an asymmetry of the plagioclase band towards the IR region, resolvable adding a Gaussian in the 1600-1800 nm spectral region.

Energy transfer studies in krypton-xenon mixtures excited in a cooled DC discharge

NASA Astrophysics Data System (ADS)

Krylov, B.; Gerasimov, G.; Morozov, A.; Arnesen, A.; Hallin, R.; Heijkenskjold, F.

2000-01-01

The VUV spectrum of gaseous mixtures of krypton with a small amount of xenon added was investigated in the range 115-200 nm. The mixtures were excited in a capillary DC discharge where the capillary could be cooled by using liquid nitrogen. The mixed molecule band around the Xe I resonance line at λ = 147 nm and the mixed molecule continuum to the long wavelength side from the line were analysed. The band around λ = 147 nm was identified as transitions between a weakly bound excited state and the weakly bound ground state of XeKr molecules. When cooling the capillary wall, the appearance of the Xe2 continuum was observed. The effect is ascribed to energy transfer between molecular states as a consequence of radiation trapping in the band around λ = 147 nm. The role of the mixed molecule in the formation of the VUV spectrum of the gas mixture is discussed and underlined.

Advanced dielectric continuum model of preferential solvation

NASA Astrophysics Data System (ADS)

Basilevsky, Mikhail; Odinokov, Alexey; Nikitina, Ekaterina; Grigoriev, Fedor; Petrov, Nikolai; Alfimov, Mikhail

2009-01-01

A continuum model for solvation effects in binary solvent mixtures is formulated in terms of the density functional theory. The presence of two variables, namely, the dimensionless solvent composition y and the dimensionless total solvent density z, is an essential feature of binary systems. Their coupling, hidden in the structure of the local dielectric permittivity function, is postulated at the phenomenological level. Local equilibrium conditions are derived by a variation in the free energy functional expressed in terms of the composition and density variables. They appear as a pair of coupled equations defining y and z as spatial distributions. We consider the simplest spherically symmetric case of the Born-type ion immersed in the benzene/dimethylsulfoxide (DMSO) solvent mixture. The profiles of y(R ) and z(R ) along the radius R, which measures the distance from the ion center, are found in molecular dynamics (MD) simulations. It is shown that for a given solute ion z(R ) does not depend significantly on the composition variable y. A simplified solution is then obtained by inserting z(R ), found in the MD simulation for the pure DMSO, in the single equation which defines y(R ). In this way composition dependences of the main solvation effects are investigated. The local density augmentation appears as a peak of z(R ) at the ion boundary. It is responsible for the fine solvation effects missing when the ordinary solvation theories, in which z =1, are applied. These phenomena, studied for negative ions, reproduce consistently the simulation results. For positive ions the simulation shows that z ≫1 (z =5-6 at the maximum of the z peak), which means that an extremely dense solvation shell is formed. In such a situation the continuum description fails to be valid within a consistent parametrization.

A model of icebergs and sea ice in a joint continuum framework

NASA Astrophysics Data System (ADS)

Vaňková, Irena; Holland, David M.

2017-04-01

The ice mélange, a mixture of sea ice and icebergs, often present in front of tidewater glaciers in Greenland or ice shelves in Antarctica, can have a profound effect on the dynamics of the ice-ocean system. The current inability to numerically model the ice mélange motivates a new modeling approach proposed here. A continuum sea-ice model is taken as a starting point and icebergs are represented as thick and compact pieces of sea ice held together by large tensile and shear strength selectively introduced into the sea ice rheology. In order to modify the rheology correctly, a semi-Lagrangian time stepping scheme is introduced and at each time step a Lagrangian grid is constructed such that iceberg shape is preserved exactly. With the proposed treatment, sea ice and icebergs are considered a single fluid with spatially varying rheological properties, mutual interactions are thus automatically included without the need of further parametrization. An important advantage of the presented framework for an ice mélange model is its potential to be easily included in existing climate models.

A Model of Icebergs and Sea Ice in a Joint Continuum Framework

NASA Astrophysics Data System (ADS)

VaÅková, Irena; Holland, David M.

2017-11-01

The ice mélange, a mixture of sea ice and icebergs, often present in front of outlet glaciers in Greenland or ice shelves in Antarctica, can have a profound effect on the dynamics of the ice-ocean system. The current inability to numerically model the ice mélange motivates a new modeling approach proposed here. A continuum sea-ice model is taken as a starting point and icebergs are represented as thick and compact pieces of sea ice held together by large tensile and shear strength, selectively introduced into the sea-ice rheology. In order to modify the rheology correctly, an iceberg tracking procedure is implemented within a semi-Lagrangian time-stepping scheme, designed to exactly preserve iceberg shape through time. With the proposed treatment, sea ice and icebergs are considered a single fluid with spatially varying rheological properties. Mutual interactions are thus automatically included without the need for further parametrization. An important advantage of the presented framework for an ice mélange model is its potential to be easily included within sea-ice components of existing climate models.

The direct simulation of acoustics on Earth, Mars, and Titan.

PubMed

Hanford, Amanda D; Long, Lyle N

2009-02-01

With the recent success of the Huygens lander on Titan, a moon of Saturn, there has been renewed interest in further exploring the acoustic environments of the other planets in the solar system. The direct simulation Monte Carlo (DSMC) method is used here for modeling sound propagation in the atmospheres of Earth, Mars, and Titan at a variety of altitudes above the surface. DSMC is a particle method that describes gas dynamics through direct physical modeling of particle motions and collisions. The validity of DSMC for the entire range of Knudsen numbers (Kn), where Kn is defined as the mean free path divided by the wavelength, allows for the exploration of sound propagation in planetary environments for all values of Kn. DSMC results at a variety of altitudes on Earth, Mars, and Titan including the details of nonlinearity, absorption, dispersion, and molecular relaxation in gas mixtures are given for a wide range of Kn showing agreement with various continuum theories at low Kn and deviation from continuum theory at high Kn. Despite large computation time and memory requirements, DSMC is the method best suited to study high altitude effects or where continuum theory is not valid.

A two-phase micromorphic model for compressible granular materials

NASA Astrophysics Data System (ADS)

Paolucci, Samuel; Li, Weiming; Powers, Joseph

2009-11-01

We introduce a new two-phase continuum model for compressible granular material based on micromorphic theory and treat it as a two-phase mixture with inner structure. By taking an appropriate number of moments of the local micro scale balance equations, the average phase balance equations result from a systematic averaging procedure. In addition to equations for mass, momentum and energy, the balance equations also include evolution equations for microinertia and microspin tensors. The latter equations combine to yield a general form of a compaction equation when the material is assumed to be isotropic. When non-linear and inertial effects are neglected, the generalized compaction equation reduces to that originally proposed by Bear and Nunziato. We use the generalized compaction equation to numerically model a mixture of granular high explosive and interstitial gas. One-dimensional shock tube and piston-driven solutions are presented and compared with experimental results and other known solutions.

An Anisotropic Multiphysics Model for Intervertebral Disk

PubMed Central

Gao, Xin; Zhu, Qiaoqiao; Gu, Weiyong

2016-01-01

Intervertebral disk (IVD) is the largest avascular structure in human body, consisting of three types of charged hydrated soft tissues. Its mechanical behavior is nonlinear and anisotropic, due mainly to nonlinear interactions among different constituents within tissues. In this study, a more realistic anisotropic multiphysics model was developed based on the continuum mixture theory and employed to characterize the couplings of multiple physical fields in the IVD. Numerical simulations demonstrate that this model is capable of systematically predicting the mechanical and electrochemical signals within the disk under various loading conditions, which is essential in understanding the mechanobiology of IVD. PMID:27099402

Deconvolution of mixtures with high plagioclase content for the remote interpretation of lunar plagioclase-rich regions

NASA Astrophysics Data System (ADS)

Serventi, Giovanna; Carli, Cristian; Sgavetti, Maria

2016-07-01

Anorthositic rocks are widespread on the lunar surface and have probably been formed by flotation of PL over a magma ocean. A large portion of pristine rocks are characterized by a low Mg/(Mg+Fe) ratio, and have been classified as ferroan anorthosite, and recently, after observation from SELENE Spectral Profiler,pure anorthosites regions with more than 98% PL have been recognized. In this paper, we analyze a set of mixtures with PL content similar to the ferroan anorthosites and to the pure anorthosite regions, using the Origin Software and the Modified Gaussian Model. We consider three plagioclases with varying FeOwt% contents (PL1, PL2 and PL3)andthree mafic end-members (1) 100% orthopyroxene, (2) 56% orthopyroxene and 44% clinopyroxene, and (3) 100% olivine (OL). The spectral parameters considered here are: band depth, band center, band width, c0 (the continuum intercept) and c1 (the continuum offset). Here we have shown that in pyroxene (PX)-bearing mixtures, the PX is distinguishable even in mixtures with only 1% PX and that PX band at ca. 900 nm is always deeper than PL1 band while PL2 and PL3 are deeperthan OPX 900 nm band from 95, 96% PL. In OL-bearing mixtures, OL detection limit is 2% when mixed with PL1, and 3% and 4% if mixed with PL2 and PL3. We also demonstrated how spectral parameters vary with PL%, and, generally, increasing the PL content: (1) 1250 nm band depth decreases when mixed with OL, while it deepens in mixtures with PX; (2) 1250 nm band centers generally move towards longer wavelength for PL1-bearing mixtures, while do not show significant variations considering PL2/PL3-mixtures; (3) 1250 nm band width of PL1 in E1 and E5-mixtures substantially widens while in other mixtures it only slightly varies. Here we also proposed an application to a real case, from Proclus crater, revealing how studying terrestrial analogues is fundamental to infer hypothesis on the mineralogical composition of a planetary surface, but also how the spectral convergence of spectra characterized by different compositions can led to misleading interpretations.

A Zero- and K-Inflated Mixture Model for Health Questionnaire Data

PubMed Central

Finkelman, Matthew D.; Green, Jennifer Greif; Gruber, Michael J.; Zaslavsky, Alan M.

2011-01-01

In psychiatric assessment, Item Response Theory (IRT) is a popular tool to formalize the relation between the severity of a disorder and associated responses to questionnaire items. Practitioners of IRT sometimes make the assumption of normally distributed severities within a population; while convenient, this assumption is often violated when measuring psychiatric disorders. Specifically, there may be a sizable group of respondents whose answers place them at an extreme of the latent trait spectrum. In this article, a zero- and K-inflated mixture model is developed to account for the presence of such respondents. The model is fitted using an expectation-maximization (E-M) algorithm to estimate the percentage of the population at each end of the continuum, concurrently analyzing the remaining “graded component” via IRT. A method to perform factor analysis for only the graded component is introduced. In assessments of oppositional defiant disorder and conduct disorder, the zero- and K-inflated model exhibited better fit than the standard IRT model. PMID:21365673

Theories of binary fluid mixtures: from phase-separation kinetics to active emulsions

NASA Astrophysics Data System (ADS)

Cates, Michael E.; Tjhung, Elsen

2018-02-01

Binary fluid mixtures are examples of complex fluids whose microstructure and flow are strongly coupled. For pairs of simple fluids, the microstructure consists of droplets or bicontinuous demixed domains and the physics is controlled by the interfaces between these domains. At continuum level, the structure is defined by a composition field whose gradients which are steep near interfaces drive its diffusive current. These gradients also cause thermodynamic stresses which can drive fluid flow. Fluid flow in turn advects the composition field, while thermal noise creates additional random fluxes that allow the system to explore its configuration space and move towards the Boltzmann distribution. This article introduces continuum models of binary fluids, first covering some well-studied areas such as the thermodynamics and kinetics of phase separation, and emulsion stability. We then address cases where one of the fluid components has anisotropic structure at mesoscopic scales creating nematic (or polar) liquid-crystalline order; this can be described through an additional tensor (or vector) order parameter field. We conclude by outlining a thriving area of current research, namely active emulsions, in which one of the binary components consists of living or synthetic material that is continuously converting chemical energy into mechanical work.

Equivalence between three scattering formulations for ultrasonic wave propagation in particulate mixtures

NASA Astrophysics Data System (ADS)

Challis, R. E.; Tebbutt, J. S.; Holmes, A. K.

1998-12-01

The aim of this paper is to present a unified approach to the calculation of the complex wavenumber for a randomly distributed ensemble of homogeneous isotropic spheres suspended in a homogeneous isotropic continuum. Three classical formulations of the diffraction problem for a compression wave incident on a single particle are reviewed; the first is for liquid particles in a liquid continuum (Epstein and Carhart), the second for solid or liquid particles in a liquid continuum (Allegra and Hawley), and the third for solid particles in a solid continuum (Ying and Truell). Equivalences between these formulations are demonstrated and it is shown that the Allegra and Hawley formulation can be adapted to provide a basis for calculation in all three regimes. The complex wavenumber that results from an ensemble of such scatterers is treated using the formulations of Foldy (simple forward scattering), Waterman and Truell, and Lloyd and Berry (multiple scattering). The analysis is extended to provide an approximation for the case of a distribution of particle sizes in the mixture. A number of experimental measurements using a broadband spectrometric technique (reported elsewhere) to obtain the attenuation coefficient and phase velocity as functions of frequency are presented for various mixtures of differing contrasts in physical properties between phases in order to provide a comparison with theory. The materials used were aqueous suspensions of polystyrene spheres, silica spheres, iron spheres, 0022-3727/31/24/012/img1 pigment (AHR), droplets of 1-bromohexadecane, and a suspension of talc particles in a cured epoxy resin.

Continuum limit of the vibrational properties of amorphous solids.

PubMed

Mizuno, Hideyuki; Shiba, Hayato; Ikeda, Atsushi

2017-11-14

The low-frequency vibrational and low-temperature thermal properties of amorphous solids are markedly different from those of crystalline solids. This situation is counterintuitive because all solid materials are expected to behave as a homogeneous elastic body in the continuum limit, in which vibrational modes are phonons that follow the Debye law. A number of phenomenological explanations for this situation have been proposed, which assume elastic heterogeneities, soft localized vibrations, and so on. Microscopic mean-field theories have recently been developed to predict the universal non-Debye scaling law. Considering these theoretical arguments, it is absolutely necessary to directly observe the nature of the low-frequency vibrations of amorphous solids and determine the laws that such vibrations obey. Herein, we perform an extremely large-scale vibrational mode analysis of a model amorphous solid. We find that the scaling law predicted by the mean-field theory is violated at low frequency, and in the continuum limit, the vibrational modes converge to a mixture of phonon modes that follow the Debye law and soft localized modes that follow another universal non-Debye scaling law.

Continuum limit of the vibrational properties of amorphous solids

PubMed Central

Mizuno, Hideyuki; Ikeda, Atsushi

2017-01-01

The low-frequency vibrational and low-temperature thermal properties of amorphous solids are markedly different from those of crystalline solids. This situation is counterintuitive because all solid materials are expected to behave as a homogeneous elastic body in the continuum limit, in which vibrational modes are phonons that follow the Debye law. A number of phenomenological explanations for this situation have been proposed, which assume elastic heterogeneities, soft localized vibrations, and so on. Microscopic mean-field theories have recently been developed to predict the universal non-Debye scaling law. Considering these theoretical arguments, it is absolutely necessary to directly observe the nature of the low-frequency vibrations of amorphous solids and determine the laws that such vibrations obey. Herein, we perform an extremely large-scale vibrational mode analysis of a model amorphous solid. We find that the scaling law predicted by the mean-field theory is violated at low frequency, and in the continuum limit, the vibrational modes converge to a mixture of phonon modes that follow the Debye law and soft localized modes that follow another universal non-Debye scaling law. PMID:29087941

Assessing the failure of continuum formula for solid-solid drag force using discrete element method in large size ratios

NASA Astrophysics Data System (ADS)

Jalali, Payman; Hyppänen, Timo

2017-06-01

In loose or moderately-dense particle mixtures, the contact forces between particles due to successive collisions create average volumetric solid-solid drag force between different granular phases (of different particle sizes). The derivation of the mathematical formula for this drag force is based on the homogeneity of mixture within the calculational control volume. This assumption especially fails when the size ratio of particles grows to a large value of 10 or greater. The size-driven inhomogeneity is responsible to the deviation of intergranular force from the continuum formula. In this paper, we have implemented discrete element method (DEM) simulations to obtain the volumetric mean force exchanged between the granular phases with the size ratios greater than 10. First, the force is calculated directly from DEM averaged over a proper time window. Second, the continuum formula is applied to calculate the drag forces using the DEM quantities. We have shown the two volumetric forces are in good agreement as long as the homogeneity condition is maintained. However, the relative motion of larger particles in a cloud of finer particles imposes the inhomogeneous distribution of finer particles around the larger ones. We have presented correction factors to the volumetric force from continuum formula.

Homogenization Models for Carbon Nanotubes

NASA Astrophysics Data System (ADS)

Muc, A.; Jamróz, M.

2004-03-01

Two homogenization models for evaluating Young's modulus of nanocomposites reinforced with single-walled and multi-walled carbon nanotubes are presented. The first model is based on a physical description taking into account the interatomic interaction and nanotube geometry. The elementary cell, here a nanotube with a surrounding resin layer, is treated as a homogeneous body — a material continuum. The second model, similar to a phenomenological engineering one, is obtained by combining the law of mixture with the Cox mechanical model. This model describes the stress distribution along stretched short fibers surrounded by a resin matrix. The similarities between composite materials reinforced with short fibers and nanotubes are elucidated. The results obtained are compared with those for classical microcomposites to demonstrate the advantages and disadvantages of both the composite materials.

Finite-deformation phase-field chemomechanics for multiphase, multicomponent solids

NASA Astrophysics Data System (ADS)

Svendsen, Bob; Shanthraj, Pratheek; Raabe, Dierk

2018-03-01

The purpose of this work is the development of a framework for the formulation of geometrically non-linear inelastic chemomechanical models for a mixture of multiple chemical components diffusing among multiple transforming solid phases. The focus here is on general model formulation. No specific model or application is pursued in this work. To this end, basic balance and constitutive relations from non-equilibrium thermodynamics and continuum mixture theory are combined with a phase-field-based description of multicomponent solid phases and their interfaces. Solid phase modeling is based in particular on a chemomechanical free energy and stress relaxation via the evolution of phase-specific concentration fields, order-parameter fields (e.g., related to chemical ordering, structural ordering, or defects), and local internal variables. At the mixture level, differences or contrasts in phase composition and phase local deformation in phase interface regions are treated as mixture internal variables. In this context, various phase interface models are considered. In the equilibrium limit, phase contrasts in composition and local deformation in the phase interface region are determined via bulk energy minimization. On the chemical side, the equilibrium limit of the current model formulation reduces to a multicomponent, multiphase, generalization of existing two-phase binary alloy interface equilibrium conditions (e.g., KKS). On the mechanical side, the equilibrium limit of one interface model considered represents a multiphase generalization of Reuss-Sachs conditions from mechanical homogenization theory. Analogously, other interface models considered represent generalizations of interface equilibrium conditions consistent with laminate and sharp-interface theory. In the last part of the work, selected existing models are formulated within the current framework as special cases and discussed in detail.

On the Theory of Reactive Mixtures for Modeling Biological Growth

PubMed Central

Ateshian, Gerard A.

2013-01-01

Mixture theory, which can combine continuum theories for the motion and deformation of solids and fluids with general principles of chemistry, is well suited for modeling the complex responses of biological tissues, including tissue growth and remodeling, tissue engineering, mechanobiology of cells and a variety of other active processes. A comprehensive presentation of the equations of reactive mixtures of charged solid and fluid constituents is lacking in the biomechanics literature. This study provides the conservation laws and entropy inequality, as well as interface jump conditions, for reactive mixtures consisting of a constrained solid mixture and multiple fluid constituents. The constituents are intrinsically incompressible and may carry an electrical charge. The interface jump condition on the mass flux of individual constituents is shown to define a surface growth equation, which predicts deposition or removal of material points from the solid matrix, complementing the description of volume growth described by the conservation of mass. A formu-lation is proposed for the reference configuration of a body whose material point set varies with time. State variables are defined which can account for solid matrix volume growth and remodeling. Constitutive constraints are provided on the stresses and momentum supplies of the various constituents, as well as the interface jump conditions for the electrochem cal potential of the fluids. Simplifications appropriate for biological tissues are also proposed, which help reduce the governing equations into a more practical format. It is shown that explicit mechanisms of growth-induced residual stresses can be predicted in this framework. PMID:17206407

Models of electroosmotic flow in micro- and nanochannels

NASA Astrophysics Data System (ADS)

Zheng, Z.; Conlisk, A. T.; Sadr, R.; Yoda, M.

2003-11-01

Understanding electrooosmotic flow (EOF) is essential for developing efficient drug delivery and rapid biomolecular analysis devices given the extremely high pressure gradients required to drive flows through channels smaller than about 10 μ m. We consider fully-developed and steady EOF in one- and two-dimensional micro- and nanochannel geometries. The fluid, which is assumed to behave as a continuum, is a mixture of a neutral solvent such as water and a salt where the ionic species are entirely dissociated. The model can be used to analyze EOF where the opposite channel walls are oppositely charged and EOF with arbitrary electric double layer thickness. Unlike most previous models which assume a wall ζ -potential a priori, the model calculates the boundary conditions for the (wall) mole fractions using the equilibrium electrochemical potential in the upstream reservoir. We can therefore predict the wall ζ -potential, and calculate EOF with spatially and temporally varying wall ζ -potentials. The model results for electroosmotic mobility and volumetric flow rate are compared with those from three independent experimental datasets, and found to be in good agreement with all three sets of experimental data for channel sizes ranging from O(10 nm) to O(10 μ m). The limits of the continuum theory for EOF are discussed.

Modeling quiescent phase transport of air bubbles induced by breaking waves

NASA Astrophysics Data System (ADS)

Shi, Fengyan; Kirby, James T.; Ma, Gangfeng

Simultaneous modeling of both the acoustic phase and quiescent phase of breaking wave-induced air bubbles involves a large range of length scales from microns to meters and time scales from milliseconds to seconds, and thus is computational unaffordable in a surfzone-scale computational domain. In this study, we use an air bubble entrainment formula in a two-fluid model to predict air bubble evolution in the quiescent phase in a breaking wave event. The breaking wave-induced air bubble entrainment is formulated by connecting the shear production at the air-water interface and the bubble number intensity with a certain bubble size spectra observed in laboratory experiments. A two-fluid model is developed based on the partial differential equations of the gas-liquid mixture phase and the continuum bubble phase, which has multiple size bubble groups representing a polydisperse bubble population. An enhanced 2-DV VOF (Volume of Fluid) model with a k - ɛ turbulence closure is used to model the mixture phase. The bubble phase is governed by the advection-diffusion equations of the gas molar concentration and bubble intensity for groups of bubbles with different sizes. The model is used to simulate air bubble plumes measured in laboratory experiments. Numerical results indicate that, with an appropriate parameter in the air entrainment formula, the model is able to predict the main features of bubbly flows as evidenced by reasonable agreement with measured void fraction. Bubbles larger than an intermediate radius of O(1 mm) make a major contribution to void fraction in the near-crest region. Smaller bubbles tend to penetrate deeper and stay longer in the water column, resulting in significant contribution to the cross-sectional area of the bubble cloud. An underprediction of void fraction is found at the beginning of wave breaking when large air pockets take place. The core region of high void fraction predicted by the model is dislocated due to use of the shear production in the algorithm for initial bubble entrainment. The study demonstrates a potential use of an entrainment formula in simulations of air bubble population in a surfzone-scale domain. It also reveals some difficulties in use of the two-fluid model for predicting large air pockets induced by wave breaking, and suggests that it may be necessary to use a gas-liquid two-phase model as the basic model framework for the mixture phase and to develop an algorithm to allow for transfer of discrete air pockets to the continuum bubble phase. A more theoretically justifiable air entrainment formulation should be developed.

Characterization of low-temperature properties of plant-produced rap mixtures in the Northeast

NASA Astrophysics Data System (ADS)

Medeiros, Marcelo S., Junior

The dissertation outlined herein results from a Federal Highway Administration sponsored project intended to investigate the impacts of high percentages of RAP material in the performance of pavements under cold climate conditions. It is comprised of two main sections that were incorporated into the body of this dissertation as Part I and Part II. In Part I a reduced testing framework for analysis of HMA mixes was proposed to replace the IDT creep compliance and strength testing by dynamic modulus and fatigue tests performed on an AMPT device. A continuum damage model that incorporates the nonlinear constitutive behavior of the HMA mixtures was also successfully implemented and validated. Mixtures with varying percentages of reclaimed material (RAP) ranging from 0 to 40% were used in this research effort in order to verify the applicability of the proposed methodology to RAP mixtures. Part II is concerned with evaluating the effects of various binder grades on the properties of plant-produced mixtures with various percentages of RAP. The effects of RAP on mechanical and rheological properties of mixtures and extracted binders were studied in order to identify some of the deficiencies in the current production methodologies. The results of this dissertation will help practitioners to identify optimal RAP usage from a material property perspective. It also establishes some guidelines and best practices for the use of higher RAP percentages in HMA.

Quantitative subpixel spectral detection of targets in multispectral images. [terrestrial and planetary surfaces

NASA Technical Reports Server (NTRS)

Sabol, Donald E., Jr.; Adams, John B.; Smith, Milton O.

1992-01-01

The conditions that affect the spectral detection of target materials at the subpixel scale are examined. Two levels of spectral mixture analysis for determining threshold detection limits of target materials in a spectral mixture are presented, the cases where the target is detected as: (1) a component of a spectral mixture (continuum threshold analysis) and (2) residuals (residual threshold analysis). The results of these two analyses are compared under various measurement conditions. The examples illustrate the general approach that can be used for evaluating the spectral detectability of terrestrial and planetary targets at the subpixel scale.

Numerical investigation of diesel exhaust particle transport and deposition in the CT-scan based lung airway

NASA Astrophysics Data System (ADS)

Islam, Mohammad S.; Saha, Suvash C.; Sauret, Emilie; Gu, Y. T.; Molla, Md Mamun

2017-06-01

Diesel exhaust particulates matter (DEPM) is a compound mixture of gasses and fine particles that contain more than 40 toxic air pollutants including benzene, formaldehyde, and nitrogen oxides. Exposure of DEPM to human lung airway during respiratory inhalation causes severe health hazards like diverse pulmonary diseases. This paper studies the DEPM transport and deposition in upper three generations of the realistic lung airways. A 3-D digital airway bifurcation model is constructed from the computerized tomography (CT) scan data of a healthy adult man. The Euler-Lagrange approach is used to solve the continuum and disperse phases of the calculation. Local averaged Navier-Stokes equations are solved to calculate the transport of the continuum phase. Lagrangian based Discrete Phase Model (DPM) is used to investigate the particle transport and deposition in the current anatomical model. The effects of size specific monodispersed particles on deposition are extensively investigated during different breathing pattern. The numerical results illustrate that particle diameter and breathing pattern have a substantial impact on particles transport and deposition in the tracheobronchial airways. The present realistic bifurcation model also depicts a new deposition hot spot which could advance the understanding of the therapeutic drug delivery system to the specific position of the respiratory airways.

The effect of water on thermal stresses in polymer composites

NASA Technical Reports Server (NTRS)

Sullivan, Roy M.

1994-01-01

The fundamentals of the thermodynamic theory of mixtures and continuum thermochemistry are reviewed for a mixture of condensed water and polymer. A specific mixture which is mechanically elastic with temperature and water concentration gradients present is considered. An expression for the partial pressure of water in the mixture is obtained based on certain assumptions regarding the thermodynamic state of the water in the mixture. Along with a simple diffusion equation, this partial pressure expression may be used to simulate the thermostructural behavior of polymer composite materials due to water in the free volumes of the polymer. These equations are applied to a specific polymer composite material during isothermal heating conditions. The thermal stresses obtained by the application of the theory are compared to measured results to verify the accuracy of the approach.

A critical test of bivelocity hydrodynamics for mixtures.

PubMed

Brenner, Howard

2010-10-21

The present paper provides direct noncircumstantial evidence in support of the existence of a diffuse flux of volume j(v) in mixtures. As such, it supersedes an earlier paper [H. Brenner, J. Chem. Phys. 132, 054106 (2010)], which offered only indirect circumstantial evidence in this regard. Given the relationship of the diffuse volume flux to the fluid's volume velocity, this finding adds additional credibility to the theory of bivelocity hydrodynamics for both gaseous and liquid continua, wherein the term bivelocity refers to the independence of the fluid's respective mass and volume velocities. Explicitly, the present work provides a new and unexpected linkage between a pair of diffuse fluxes entering into bivelocity mixture theory, fluxes that were previously regarded as constitutively independent, except possibly for their coupling arising as a consequence of Onsager reciprocity. In particular, for the case of a binary mixture undergoing an isobaric, isothermal, external force-free, molecular diffusion process we establish by purely macroscopic arguments-while subsequently confirming by purely molecular arguments-the validity of the ansatz j(v)=(v(1)-v(2))j(1) relating the diffuse volume flux j(v) to the diffuse mass fluxes j(1)(=-j(2)) of the two species and, jointly, their partial specific volumes v(1),v(2). Confirmation of that relation is based upon the use of linear irreversible thermodynamic principles to embed this ansatz in a broader context, and to subsequently establish the accord thereof with Shchavaliev's solution of the multicomponent Boltzmann equation for dilute gases [M. Sh. Shchavaliev, Fluid Dyn. 9, 96 (1974)]. Moreover, because the terms v(1), v(2), and j(1) appearing on the right-hand side of the ansatz are all conventional continuum fluid-mechanical terms (with j(1) given, for example, by Fick's law for thermodynamically ideal solutions), parity requires that j(v) appearing on the left-hand side of that relation also be a continuum term. Previously, diffuse volume fluxes, whether in mixtures or single-component fluids, were widely believed to be noncontinuum in nature, and hence of interest only to those primarily concerned with transport phenomena in rarefied gases. This demonstration of the continuum nature of bivelocity hydrodynamics suggests that the latter subject should be of general interest to all fluid mechanicians, even those with no special interest in mixtures.

Modeling of nanoscale liquid mixture transport by density functional hydrodynamics

NASA Astrophysics Data System (ADS)

Dinariev, Oleg Yu.; Evseev, Nikolay V.

2017-06-01

Modeling of multiphase compositional hydrodynamics at nanoscale is performed by means of density functional hydrodynamics (DFH). DFH is the method based on density functional theory and continuum mechanics. This method has been developed by the authors over 20 years and used for modeling in various multiphase hydrodynamic applications. In this paper, DFH was further extended to encompass phenomena inherent in liquids at nanoscale. The new DFH extension is based on the introduction of external potentials for chemical components. These potentials are localized in the vicinity of solid surfaces and take account of the van der Waals forces. A set of numerical examples, including disjoining pressure, film precursors, anomalous rheology, liquid in contact with heterogeneous surface, capillary condensation, and forward and reverse osmosis, is presented to demonstrate modeling capabilities.

Properties of AGN coronae in the NuSTAR era - II. Hybrid plasma

NASA Astrophysics Data System (ADS)

Fabian, A. C.; Lohfink, A.; Belmont, R.; Malzac, J.; Coppi, P.

2017-05-01

The corona, a hot cloud of electrons close to the centre of the accretion disc, produces the hard X-ray power-law continuum commonly seen in luminous active galactic nuclei. The continuum has a high-energy turnover, typically in the range of one to several 100 keV and is suggestive of Comptonization by thermal electrons. We are studying hard X-ray spectra of AGN obtained with NuSTAR after correction for X-ray reflection and under the assumption that coronae are compact, being only a few gravitational radii in size as indicated by reflection and reverberation modelling. Compact coronae raise the possibility that the temperature is limited and indeed controlled by electron-positron pair production, as explored earlier (Paper I). Here, we examine hybrid plasmas in which a mixture of thermal and non-thermal particles is present. Pair production from the non-thermal component reduces the temperature leading to a wider temperature range more consistent with observations.

Measurements of continuum lowering in solid-density plasmas created from elements and compounds

DOE PAGES

Ciricosta, O.; Vinko, S. M.; Barbrel, B.; ...

2016-05-23

The effect of a dense plasma environment on the energy levels of an embedded ion is usually described in terms of the lowering of its continuum level. For strongly coupled plasmas, the phenomenon is intimately related to the equation of state; hence, an accurate treatment is crucial for most astrophysical and inertial-fusion applications, where the case of plasma mixtures is of particular interest. In this study, we present an experiment showing that the standard density-dependent analytical models are inadequate to describe solid-density plasmas at the temperatures studied, where the reduction of the binding energies for a given species is unaffectedmore » by the different plasma environment (ion density) in either the element or compounds of that species, and can be accurately estimated by calculations only involving the energy levels of an isolated neutral atom. Lastly, the results have implications for the standard approaches to the equation of state calculations.« less

Solvent dependent frequency shift and Raman noncoincidence effect of S=O stretching mode of Dimethyl sulfoxide in liquid binary mixtures.

PubMed

Upadhyay, Ganesh; Devi, Th Gomti; Singh, Ranjan K; Singh, A; Alapati, P R

2013-05-15

The isotropic and anisotropic Raman peak frequencies of S=O stretching mode of Dimethyl sulfoxide (DMSO) have been discussed in different chemical and isotopic solvent molecules using different mechanisms. The shifting of peak frequency in further dilution of DMSO with solvent molecule is observed for all solvents. Transition dipole - transition dipole interaction and hydrogen bonding may play a major role in shifting of peak frequencies. The non-coincidence effect (NCE) of DMSO was determined for all the solvents and compared with four theoretical models such as McHale's model, Mirone's modification of McHale's model, Logan's model and Onsager-Fröhlich dielectric continuum model respectively. Most of the theoretical models are largely consistent with our experimental data. Copyright © 2013. Published by Elsevier B.V.

Meso-scale investigation of anaerobic chemical reactivity of Ti-Al-B powder mixtures under impact loading

NASA Astrophysics Data System (ADS)

Gonzales, Manny; Gurumurthy, Ashok; Gokhale, Arun; Thadhani, Naresh N.

2011-06-01

Impact-initiated anaerobic chemical reactions in Ti-Al-B reactive powder mixtures under uniaxial stress conditions are investigated using a coupled experimental/computational approach. In particular, we characterize the effects of bulk composition on the threshold impact energy to initiate reaction using rod-on-anvil type tests performed on Ti-Al-B powder compacts. Statistical volume elements (SVEs) of different bulk compositions of the powder mixtures are analyzed using the continuum hydrocode CTH to quantify the effects of strain confinement and load configuration on the overall energy of the structure. These SVEs are also validated using one-point correlation functions to characterize the volume fraction and surface area of the constituents. Based on the deformation profiles from the continuum simulations, we investigate the effect of particle size distribution and clustering of Ti and B on the threshold energy required for observed reactivity. The deformation and threshold kinetic energy of the simulated system is compared with published values of the activation energy for Ti+B reactions and Al combustion in air to assess the extent of their impact-initiated reactivity. Funded by DTRA grant No. HDTRA1-10-1-0038

The study of latent heat transport characteristics by solid particles and saccharide solution mixtures

NASA Astrophysics Data System (ADS)

Morita, Shin-ichi; Hayamizu, Yasutaka; Inaba, Hideo

2011-06-01

The purpose of this study is the development of latent heat transport system by using the mixture of the minute latent heat storage materials and the saccharine solution as medium. The experimental studies are carried out by the evaluation of viscosity and pressure loss in a pipe. Polyethylene (P.E.) is selected as the dispersed minute material that has closeness density (920kg/m3) of ice (917kg/m3). D-sorbitol and D-xylose solutions are picked as continuum phase of the test mixture. The concentration of D-sorbitol solution is set 48mass% from measured results of saturation solubility and the melting point. 40mass% solution of D-xylose is selected as the other test continuum phase. The non-ion surfactant, EA157 Dai-ichiseiyaku CO. Ltd, is used in order to prevent of dispersed P.E. powder cohere. The pressure loss of test mixture is measured by the straight circular pipe that has smooth inner surface. The measuring length for pressure loss is 1000 mm, and the inner diameter of pipe is 15mm. The accuracy of experiment apparatus for measuring pressure loss is within ±5%. The pressure loss data is estimated by the relationship between the heat transport ratio and the required pump power. It is clarified that the optimum range of mixing ratio exists over 10mass% of latent heat storage material.

Coarse-Grained Molecular Monte Carlo Simulations of Liquid Crystal-Nanoparticle Mixtures

NASA Astrophysics Data System (ADS)

Neufeld, Ryan; Kimaev, Grigoriy; Fu, Fred; Abukhdeir, Nasser M.

Coarse-grained intermolecular potentials have proven capable of capturing essential details of interactions between complex molecules, while substantially reducing the number of degrees of freedom of the system under study. In the domain of liquid crystals, the Gay-Berne (GB) potential has been successfully used to model the behavior of rod-like and disk-like mesogens. However, only ellipsoid-like interaction potentials can be described with GB, making it a poor fit for many real-world mesogens. In this work, the results of Monte Carlo simulations of liquid crystal domains using the Zewdie-Corner (ZC) potential are presented. The ZC potential is constructed from an orthogonal series of basis functions, allowing for potentials of essentially arbitrary shapes to be modeled. We also present simulations of mixtures of liquid crystalline mesogens with nanoparticles. Experimentally these mixtures have been observed to exhibit microphase separation and formation of long-range networks under some conditions. This highlights the need for a coarse-grained approach which can capture salient details on the molecular scale while simulating sufficiently large domains to observe these phenomena. We compare the phase behavior of our simulations with that of a recently presented continuum theory. This work was made possible by the Natural Sciences and Engineering Research Council of Canada and Compute Ontario.

Labyrinthine flows across multilayer graphene-based membranes

NASA Astrophysics Data System (ADS)

Yoshida, Hiroaki

Graphene-based materials have recently found extremely wide applications for fluidic purposes thanks to remarkable developments in micro-/nano-fabrication techniques. In particular, high permeability and specific selectivity have been reported for these graphene-based membranes, such as the graphene-oxide membranes, with however controversial experimental results. There is therefore an urgent need to propose a theoretical framework of fluid transport in these architectures in order to rationalize the experimental results.In this presentation, we report a theoretical study of mass transport across multilayer graphene based membranes, which we benchmark by atomic-scale molecular dynamics. Specifically, we consider the water flow across multiple graphene layers with an inter-layer distance ranging from sub-nanometer to a few nanometers. The graphene layers have nanoslits aligned in a staggered fashion, and thus the water flows involve multiple twists and turns. We compare the continuum model predictions for the permeability with the lattice Boltzmann calculations and molecular dynamics simulations. The highlight is that, in spite of extreme confinement, the permeability across the graphene-based membrane is quantitatively predicted on the basis of a properly designed continuum model. The framework of this study constitutes a benchmark to which we compare favourably published experimental data.In addition, flow properties of a water-ethanol mixture are presented, demonstrating the possibility of a novel separation technique. While the membrane is permeable to both pure liquids, it exhibits a counter-intuitive ``self-semi-permeability'' to water in the presence of the mixture. This suggests a robust and versatile membrane-based separation method built on a pressure-driven reverse-osmosis process, which is considerably less energy consuming than distillation processes. The author acknowledges the ERC project Micromegas and the ANR projects BlueEnergy and Equip@Meso.

From Solvent-Free to Dilute Electrolytes: Essential Components for a Continuum Theory.

PubMed

Gavish, Nir; Elad, Doron; Yochelis, Arik

2018-01-04

The increasing number of experimental observations on highly concentrated electrolytes and ionic liquids show qualitative features that are distinct from dilute or moderately concentrated electrolytes, such as self-assembly, multiple-time relaxation, and underscreening, which all impact the emergence of fluid/solid interfaces, and the transport in these systems. Because these phenomena are not captured by existing mean-field models of electrolytes, there is a paramount need for a continuum framework for highly concentrated electrolytes and ionic liquid mixtures. In this work, we present a self-consistent spatiotemporal framework for a ternary composition that comprises ions and solvent employing a free energy that consists of short- and long-range interactions, along with an energy dissipation mechanism obtained by Onsager's relations. We show that the model can describe multiple bulk and interfacial morphologies at steady-state. Thus, the dynamic processes in the emergence of distinct morphologies become equally as important as the interactions that are specified by the free energy. The model equations not only provide insights into transport mechanisms beyond the Stokes-Einstein-Smoluchowski relations but also enable qualitative recovery of three distinct regions in the full range of the nonmonotonic electrical screening length that has been recently observed in experiments in which organic solvent is used to dilute ionic liquids.

Continuum modeling of large lattice structures: Status and projections

NASA Technical Reports Server (NTRS)

Noor, Ahmed K.; Mikulas, Martin M., Jr.

1988-01-01

The status and some recent developments of continuum modeling for large repetitive lattice structures are summarized. Discussion focuses on a number of aspects including definition of an effective substitute continuum; characterization of the continuum model; and the different approaches for generating the properties of the continuum, namely, the constitutive matrix, the matrix of mass densities, and the matrix of thermal coefficients. Also, a simple approach is presented for generating the continuum properties. The approach can be used to generate analytic and/or numerical values of the continuum properties.

Solvolysis of para-substituted cumyl chlorides. Brown and Okamoto's electrophilic substituent constants revisited using continuum solvent models.

PubMed

DiLabio, Gino A; Ingold, K U

2004-03-05

Brown and Okamoto (J. Am. Chem. Soc. 1958, 80, 4979) derived their electrophilic substitutent constants, sigma(p)+, from the relative rates of solvolysis of ring-substituted cumyl chlorides in an acetone/water solvent mixture. Application of the Hammett equation to the rates for the meta-substituted cumyl chlorides, where there could be no resonance interaction with the developing carbocation, gave a slope, rho(+) = -4.54 ( identical with 6.2 kcal/mol free energy). Rates for the para-substituted chlorides were then used to obtain sigma(p)+ values. We have calculated gas-phase C-Cl heterolytic bond dissociation enthalpy differences, Delta BDE(het) (= BDE(het)(4-YC(6)H(4)CMe(2)Cl) - BDE(het)(C(6)H(5)CMe(2)Cl)), for 16 of the 4-Y substituents employed by Brown and Okamoto. The plot of Delta BDE(het) vs sigma(p)+ gave rho(+) (SD) = 16.3 (2.3) kcal/mol, i.e., a rho(+) value roughly 2.5 times greater than experiment. Inclusion of solvation (water) energies, calculated using three continuum solvent models, reduced rho(+) and SD. The computationally least expensive model used, SM5.42R (Li et al. Theor. Chem. Acc. 1999, 103, 9) gave the best agreement with experiment. This model yielded rho(+) (SD) = 7.7 (0.9) kcal/mol, i.e., a rho(+) value that is only 24% larger than experiment.

Development of an Image-based Multi-Scale Finite Element Approach to Predict Fatigue Damage in Asphalt Mixtures

NASA Astrophysics Data System (ADS)

Arshadi, Amir

Image-based simulation of complex materials is a very important tool for understanding their mechanical behavior and an effective tool for successful design of composite materials. In this thesis an image-based multi-scale finite element approach is developed to predict the mechanical properties of asphalt mixtures. In this approach the "up-scaling" and homogenization of each scale to the next is critically designed to improve accuracy. In addition to this multi-scale efficiency, this study introduces an approach for consideration of particle contacts at each of the scales in which mineral particles exist. One of the most important pavement distresses which seriously affects the pavement performance is fatigue cracking. As this cracking generally takes place in the binder phase of the asphalt mixture, the binder fatigue behavior is assumed to be one of the main factors influencing the overall pavement fatigue performance. It is also known that aggregate gradation, mixture volumetric properties, and filler type and concentration can affect damage initiation and progression in the asphalt mixtures. This study was conducted to develop a tool to characterize the damage properties of the asphalt mixtures at all scales. In the present study the Viscoelastic continuum damage model is implemented into the well-known finite element software ABAQUS via the user material subroutine (UMAT) in order to simulate the state of damage in the binder phase under the repeated uniaxial sinusoidal loading. The inputs are based on the experimentally derived measurements for the binder properties. For the scales of mastic and mortar, the artificially 2-Dimensional images of mastic and mortar scales were generated and used to characterize the properties of those scales. Finally, the 2D scanned images of asphalt mixtures are used to study the asphalt mixture fatigue behavior under loading. In order to validate the proposed model, the experimental test results and the simulation results were compared. Indirect tensile fatigue tests were conducted on asphalt mixture samples. A comparison between experimental results and the results from simulation shows that the model developed in this study is capable of predicting the effect of asphalt binder properties and aggregate micro-structure on mechanical behavior of asphalt concrete under loading.

Cross-Effects in Microgravity Flows

NASA Technical Reports Server (NTRS)

Loyalka, Sudarshan K.; Tompson, R. V.; Ivchenko, I. N.; Ghosh, T. K.; Hamoodi, S. A.; Hickey, K. A.; Huang, C. M.; Tebbe, Patrick A.; Gabis, D. H.; Tekasakul, P.;

Continuum Fatigue Damage Modeling for Use in Life Extending Control

NASA Technical Reports Server (NTRS)

Lorenzo, Carl F.

1994-01-01

This paper develops a simplified continuum (continuous wrp to time, stress, etc.) fatigue damage model for use in Life Extending Controls (LEC) studies. The work is based on zero mean stress local strain cyclic damage modeling. New nonlinear explicit equation forms of cyclic damage in terms of stress amplitude are derived to facilitate the continuum modeling. Stress based continuum models are derived. Extension to plastic strain-strain rate models are also presented. Application of these models to LEC applications is considered. Progress toward a nonzero mean stress based continuum model is presented. Also, new nonlinear explicit equation forms in terms of stress amplitude are also derived for this case.

Probing the early stages of shock-induced chondritic meteorite formation at the mesoscale

PubMed Central

Rutherford, Michael E.; Chapman, David J.; Derrick, James G.; Patten, Jack R. W.; Bland, Philip A.; Rack, Alexander; Collins, Gareth S.; Eakins, Daniel E.

2017-01-01

Chondritic meteorites are fragments of asteroids, the building blocks of planets, that retain a record of primordial processes. Important in their early evolution was impact-driven lithification, where a porous mixture of millimetre-scale chondrule inclusions and sub-micrometre dust was compacted into rock. In this Article, the shock compression of analogue precursor chondrite material was probed using state of the art dynamic X-ray radiography. Spatially-resolved shock and particle velocities, and shock front thicknesses were extracted directly from the radiographs, representing a greatly enhanced scope of data than could be measured in surface-based studies. A statistical interpretation of the measured velocities showed that mean values were in good agreement with those predicted using continuum-level modelling and mixture theory. However, the distribution and evolution of wave velocities and wavefront thicknesses were observed to be intimately linked to the mesoscopic structure of the sample. This Article provides the first detailed experimental insight into the distribution of extreme states within a shocked powder mixture, and represents the first mesoscopic validation of leading theories concerning the variation in extreme pressure-temperature states during the formation of primordial planetary bodies. PMID:28555619

Nonequilibrium Thermodynamics of Hydrate Growth on a Gas-Liquid Interface

NASA Astrophysics Data System (ADS)

Fu, Xiaojing; Cueto-Felgueroso, Luis; Juanes, Ruben

2018-04-01

We develop a continuum-scale phase-field model to study gas-liquid-hydrate systems far from thermodynamic equilibrium. We design a Gibbs free energy functional for methane-water mixtures that recovers the isobaric temperature-composition phase diagram under thermodynamic equilibrium conditions. The proposed free energy is incorporated into a phase-field model to study the dynamics of hydrate formation on a gas-liquid interface. We elucidate the role of initial aqueous concentration in determining the direction of hydrate growth at the interface, in agreement with experimental observations. Our model also reveals two stages of hydrate growth at an interface—controlled by a crossover in how methane is supplied from the gas and liquid phases—which could explain the persistence of gas conduits in hydrate-bearing sediments and other nonequilibrium phenomena commonly observed in natural methane hydrate systems.

Nonequilibrium Thermodynamics of Hydrate Growth on a Gas-Liquid Interface.

PubMed

Fu, Xiaojing; Cueto-Felgueroso, Luis; Juanes, Ruben

2018-04-06

We develop a continuum-scale phase-field model to study gas-liquid-hydrate systems far from thermodynamic equilibrium. We design a Gibbs free energy functional for methane-water mixtures that recovers the isobaric temperature-composition phase diagram under thermodynamic equilibrium conditions. The proposed free energy is incorporated into a phase-field model to study the dynamics of hydrate formation on a gas-liquid interface. We elucidate the role of initial aqueous concentration in determining the direction of hydrate growth at the interface, in agreement with experimental observations. Our model also reveals two stages of hydrate growth at an interface-controlled by a crossover in how methane is supplied from the gas and liquid phases-which could explain the persistence of gas conduits in hydrate-bearing sediments and other nonequilibrium phenomena commonly observed in natural methane hydrate systems.

Relationships of soil, grass, and bedrock over the Kaweah Serpentinite Melange through spectral mixture analysis of AVIRIS data

NASA Technical Reports Server (NTRS)

Mustard, John F.

1993-01-01

A linear mixing model is used to model the spectral variability of an AVIRIS scene from the western foothills of the Sierra Nevada and calibrate these radiance data to reflectance. Five spectral endmembers from the AVIRIS data, plus an ideal 'shade' endmember were required to model the continuum reflectance of each pixel in the image. Three of the endmembers were interpreted to model the surface constituents green vegetation, dry grass, and illumination. Comparison of the fraction images to the bedrock geology maps indicates that substrate composition must be a factor contributing to the spectral properties of these endmembers. Detailed examination of the reflectance spectra of the three soil endmembers reveals that differences in the amount of ferric and ferrous iron and/or organic constituents in the soils is largely responsible for the differences in spectral properties of these endmembers.

Equivalent-Continuum Modeling With Application to Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Odegard, Gregory M.; Gates, Thomas S.; Nicholson, Lee M.; Wise, Kristopher E.

2002-01-01

A method has been proposed for developing structure-property relationships of nano-structured materials. This method serves as a link between computational chemistry and solid mechanics by substituting discrete molecular structures with equivalent-continuum models. It has been shown that this substitution may be accomplished by equating the vibrational potential energy of a nano-structured material with the strain energy of representative truss and continuum models. As important examples with direct application to the development and characterization of single-walled carbon nanotubes and the design of nanotube-based devices, the modeling technique has been applied to determine the effective-continuum geometry and bending rigidity of a graphene sheet. A representative volume element of the chemical structure of graphene has been substituted with equivalent-truss and equivalent continuum models. As a result, an effective thickness of the continuum model has been determined. This effective thickness has been shown to be significantly larger than the interatomic spacing of graphite. The effective thickness has been shown to be significantly larger than the inter-planar spacing of graphite. The effective bending rigidity of the equivalent-continuum model of a graphene sheet was determined by equating the vibrational potential energy of the molecular model of a graphene sheet subjected to cylindrical bending with the strain energy of an equivalent continuum plate subjected to cylindrical bending.

Noise Propagation and Uncertainty Quantification in Hybrid Multiphysics Models: Initiation and Reaction Propagation in Energetic Materials

DTIC Science & Technology

2016-05-23

general model for heterogeneous granular media under compaction and (ii) the lack of a reliable multiscale discrete -to-continuum framework for...dynamics. These include a continuum- discrete model of heat dissipation/diffusion and a continuum- discrete model of compaction of a granular material with...the lack of a general model for het- erogeneous granular media under compac- tion and (ii) the lack of a reliable multi- scale discrete -to-continuum

Reproducing the nonlinear dynamic behavior of a structured beam with a generalized continuum model

NASA Astrophysics Data System (ADS)

Vila, J.; Fernández-Sáez, J.; Zaera, R.

2018-04-01

In this paper we study the coupled axial-transverse nonlinear vibrations of a kind of one dimensional structured solids by application of the so called Inertia Gradient Nonlinear continuum model. To show the accuracy of this axiomatic model, previously proposed by the authors, its predictions are compared with numeric results from a previously defined finite discrete chain of lumped masses and springs, for several number of particles. A continualization of the discrete model equations based on Taylor series allowed us to set equivalent values of the mechanical properties in both discrete and axiomatic continuum models. Contrary to the classical continuum model, the inertia gradient nonlinear continuum model used herein is able to capture scale effects, which arise for modes in which the wavelength is comparable to the characteristic distance of the structured solid. The main conclusion of the work is that the proposed generalized continuum model captures the scale effects in both linear and nonlinear regimes, reproducing the behavior of the 1D nonlinear discrete model adequately.

Multiscale Constitutive Modeling of Asphalt Concrete

NASA Astrophysics Data System (ADS)

Underwood, Benjamin Shane

Multiscale modeling of asphalt concrete has become a popular technique for gaining improved insight into the physical mechanisms that affect the material's behavior and ultimately its performance. This type of modeling considers asphalt concrete, not as a homogeneous mass, but rather as an assemblage of materials at different characteristic length scales. For proper modeling these characteristic scales should be functionally definable and should have known properties. Thus far, research in this area has not focused significant attention on functionally defining what the characteristic scales within asphalt concrete should be. Instead, many have made assumptions on the characteristic scales and even the characteristic behaviors of these scales with little to no support. This research addresses these shortcomings by directly evaluating the microstructure of the material and uses these results to create materials of different characteristic length scales as they exist within the asphalt concrete mixture. The objectives of this work are to; 1) develop mechanistic models for the linear viscoelastic (LVE) and damage behaviors in asphalt concrete at different length scales and 2) develop a mechanistic, mechanistic/empirical, or phenomenological formulation to link the different length scales into a model capable of predicting the effects of microstructural changes on the linear viscoelastic behaviors of asphalt concrete mixture, e.g., a microstructure association model for asphalt concrete mixture. Through the microstructural study it is found that asphalt concrete mixture can be considered as a build-up of three different phases; asphalt mastic, fine aggregate matrix (FAM), and finally the coarse aggregate particles. The asphalt mastic is found to exist as a homogenous material throughout the mixture and FAM, and the filler content within this material is consistent with the volumetric averaged concentration, which can be calculated from the job mix formula. It is also found that the maximum aggregate size of the FAM is mixture dependent, but consistent with a gradation parameter from the Baily Method of mixture design. Mechanistic modeling of these different length scales reveals that although many consider asphalt concrete to be a LVE material, it is in fact only quasi-LVE because it shows some tendencies that are inconsistent with LVE theory. Asphalt FAM and asphalt mastic show similar nonlinear tendencies although the exact magnitude of the effect differs. These tendencies can be ignored for damage modeling in the mixture and FAM scales as long as the effects are consistently ignored, but it is found that they must be accounted for in mastic and binder damage modeling. The viscoelastic continuum damage (VECD) model is used for damage modeling in this research. To aid in characterization and application of the VECD model for cyclic testing, a simplified version (S-VECD) is rigorously derived and verified. Through the modeling efforts at each scale, various factors affecting the fundamental and engineering properties at each scale are observed and documented. A microstructure association model that accounts for particle interaction through physico-chemical processes and the effects of aggregate structuralization is developed to links the moduli at each scale. This model is shown to be capable of upscaling the mixture modulus from either the experimentally determined mastic modulus or FAM modulus. Finally, an initial attempt at upscaling the damage and nonlinearity phenomenon is shown.

Convection in colloidal suspensions with particle-concentration-dependent viscosity.

PubMed

Glässl, M; Hilt, M; Zimmermann, W

2010-07-01

The onset of thermal convection in a horizontal layer of a colloidal suspension is investigated in terms of a continuum model for binary-fluid mixtures where the viscosity depends on the local concentration of colloidal particles. With an increasing difference between the viscosity at the warmer and the colder boundary the threshold of convection is reduced in the range of positive values of the separation ratio psi with the onset of stationary convection as well as in the range of negative values of psi with an oscillatory Hopf bifurcation. Additionally the convection rolls are shifted downwards with respect to the center of the horizontal layer for stationary convection psi>0 and upwards for the Hopf bifurcation (psi<0.

How does a three-dimensional continuum muscle model affect the kinematics and muscle strains of a finite element neck model compared to a discrete muscle model in rear-end, frontal, and lateral impacts.

PubMed

Hedenstierna, Sofia; Halldin, Peter

2008-04-15

A finite element (FE) model of the human neck with incorporated continuum or discrete muscles was used to simulate experimental impacts in rear, frontal, and lateral directions. The aim of this study was to determine how a continuum muscle model influences the impact behavior of a FE human neck model compared with a discrete muscle model. Most FE neck models used for impact analysis today include a spring element musculature and are limited to discrete geometries and nodal output results. A solid-element muscle model was thought to improve the behavior of the model by adding properties such as tissue inertia and compressive stiffness and by improving the geometry. It would also predict the strain distribution within the continuum elements. A passive continuum muscle model with nonlinear viscoelastic materials was incorporated into the KTH neck model together with active spring muscles and used in impact simulations. The resulting head and vertebral kinematics was compared with the results from a discrete muscle model as well as volunteer corridors. The muscle strain prediction was compared between the 2 muscle models. The head and vertebral kinematics were within the volunteer corridors for both models when activated. The continuum model behaved more stiffly than the discrete model and needed less active force to fit the experimental results. The largest difference was seen in the rear impact. The strain predicted by the continuum model was lower than for the discrete model. The continuum muscle model stiffened the response of the KTH neck model compared with a discrete model, and the strain prediction in the muscles was improved.

Mean absorption coefficients of He/Ar/N2/(C1-x-y , Ni x , Co y ) thermal plasmas for CNT synthesis

NASA Astrophysics Data System (ADS)

Salem, D.; Hannachi, R.; Cressault, Y.; Teulet, Ph; Béji, L.

2017-01-01

In this paper, we present the mean absorption coefficients (MACs) calculated for plasma mixtures of argon-helium-nitrogen-carbon-nickel-cobalt at 60 kPa and in a temperature range from 1 kK to 20 kK. These coefficients have been computed under the assumption of a local thermodynamic equilibrium (LTE), isothermal plasma, including atomic and molecular continuum, molecular bands and lines radiation splitted into nine spectral intervals. The results show that the continuum absorption coefficients strongly depend on photodissociation and photoionization processes of the molecular species N2, CN and C2, with a significant effect on photodetachment processes of C- in a frequency interval lower than 1  ×  1015 Hz and for low temperature (<6 kK). While at high temperature, the main contribution in continuum absorption coefficient comes from radiative recombination processes except in the infrared region (<0.5  ×  1015 Hz) where the inverse bremsstrahlung represents the most important component in continuum processes for all temperature values. On the other hand, the calculation of MAC shows that the role of molecular continuum, molecular bands and line absorption of the neutral catalysis species Ni/Co are only important in a small range of temperature and in a few spectral bands located in visible and infrared regions, while at high temperature and in UV and visible regions, the foremost contributions to MAC come from atomic continuum and line absorption.

Scattering of quasiparticles in $sup 3$He--$sup 4$He mixtures

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

Bagchi, A.; Ruvalds, J.

Considering the elementary excitation spectrum of /sup 3/He -/sup 4/He mixtures to be of the form proposed by Landau and Pomeranchuk, the scattering cross section for roton and /sup 3/He quasiparticle collisions was calculated taking final-state interactions into account. The theory demonstrates the importance of final-state interactions in renormalizing the roton energy and lifetime. Previous theories based on the Porn approximation are shown to give unreliable results for the change of the energy and lifetime for rotons in dilute /sup 3/He --/sup 4/He mixtures owing to roton-/sup 3/He scattering. Upper bound s on the changes in the energy and lifetimemore » of a roton as a function of the roton- /sup 3/He coupling strength were obtained using a simplified model for the coupling. These bounds give an insignificant change of the roton energy with the iHe eoncentration and thus explain recent neutron-seattering and Raman data on the mixtures. Effects of level repulsion between rotons and the /sup 3/He quasiparticle-hole continuum are calculated, and estimated to be small on the basis of recent Raman data, However, decay of a roton into a iHe quasiparticle- hole pair may live rise to an interesting concentration dependence of the roton linewidth. Further experimental studies of the mixtures are suggested, which may check the detailed predictions of the theory and provide insight into the momentum dependence of the coupling parameters. The present analysis represents an essential link between microscopic theories of the quasiparticle coupling and related experiments on dilute /sup 3/He --/sup 4/He mixtures. (auth)« less

Equivalent-Continuum Modeling of Nano-Structured Materials

NASA Technical Reports Server (NTRS)

Odegard, Gregory M.; Gates, Thomas S.; Nicholson, Lee M.; Wise, Kristopher E.

2001-01-01

A method has been developed for modeling structure-property relationships of nano-structured materials. This method serves as a link between computational chemistry and solid mechanics by substituting discrete molecular structures with an equivalent-continuum model. It has been shown that this substitution may be accomplished by equating the vibrational potential energy of a nano-structured material with the strain energy of representative truss and continuum models. As an important example with direct application to the development and characterization of single-walled carbon nanotubes, the model has been applied to determine the effective continuum geometry of a graphene sheet. A representative volume element of the equivalent-continuum model has been developed with an effective thickness. This effective thickness has been shown to be similar to, but slightly smaller than, the interatomic spacing of graphite.

Prediction of Size Effects in Notched Laminates Using Continuum Damage Mechanics

NASA Technical Reports Server (NTRS)

Camanho, D. P.; Maimi, P.; Davila, C. G.

2007-01-01

This paper examines the use of a continuum damage model to predict strength and size effects in notched carbon-epoxy laminates. The effects of size and the development of a fracture process zone before final failure are identified in an experimental program. The continuum damage model is described and the resulting predictions of size effects are compared with alternative approaches: the point stress and the inherent flaw models, the Linear-Elastic Fracture Mechanics approach, and the strength of materials approach. The results indicate that the continuum damage model is the most accurate technique to predict size effects in composites. Furthermore, the continuum damage model does not require any calibration and it is applicable to general geometries and boundary conditions.

Effective Ion Mobility Peak Width as a New Isomeric Descriptor for the Untargeted Analysis of Complex Mixtures Using Ion Mobility-Mass Spectrometry

NASA Astrophysics Data System (ADS)

Farenc, Mathilde; Paupy, Benoit; Marceau, Sabrina; Riches, Eleanor; Afonso, Carlos; Giusti, Pierre

2017-07-01

Ion mobility coupled with mass spectrometry was proven to be an efficient way to characterize complex mixtures such as petroleum samples. However, the identification of isomeric species is difficult owing to the molecular complexity of petroleum and no availability of standard molecules. This paper proposes a new simple indicator to estimate the isomeric content of highly complex mixtures. This indicator is based on the full width at half maximum (FWHM) of the extracted ion mobility peak measured in millisecond or square angstrom that is corrected for instrumental factors such as ion diffusion. This value can be easily obtained without precisely identifying the number of isomeric species under the ion mobility peaks. Considering the Boduszynski model, the ion mobility profile for a particular elemental composition is expected to be a continuum of various isomeric species. The drift time-dependent fragmentation profile was studied and confirmed this hypothesis, a continuous evolution of the fragmentation profile showing that the larger alkyl chain species were detected at higher drift time values. This new indicator was proven to be a fast and efficient method to compare vacuum gas oils for which no difference was found using other analytical techniques.

Effects of continuum breakdown on hypersonic aerothermodynamics for reacting flow

NASA Astrophysics Data System (ADS)

Holman, Timothy D.; Boyd, Iain D.

2011-02-01

This study investigates the effects of continuum breakdown on the surface aerothermodynamic properties (pressure, stress, and heat transfer rate) of a sphere in a Mach 25 flow of reacting air in regimes varying from continuum to a rarefied gas. Results are generated using both continuum [computational fluid dynamics (CFD)] and particle [direct simulation Monte Carlo (DSMC)] approaches. The DSMC method utilizes a chemistry model that calculates the backward rates from an equilibrium constant. A preferential dissociation model is modified in the CFD method to better compare with the vibrationally favored dissociation model that is utilized in the DSMC method. Tests of these models are performed to confirm their validity and to compare the chemistry models in both numerical methods. This study examines the effect of reacting air flow on continuum breakdown and the surface properties of the sphere. As the global Knudsen number increases, the amount of continuum breakdown in the flow and on the surface increases. This increase in continuum breakdown significantly affects the surface properties, causing an increase in the differences between CFD and DSMC. Explanations are provided for the trends observed.

Revisiting the continuum model of tendon pathology: what is its merit in clinical practice and research?

PubMed Central

Cook, J L; Rio, E; Purdam, C R; Docking, S I

2016-01-01

The pathogenesis of tendinopathy and the primary biological change in the tendon that precipitates pathology have generated several pathoaetiological models in the literature. The continuum model of tendon pathology, proposed in 2009, synthesised clinical and laboratory-based research to guide treatment choices for the clinical presentations of tendinopathy. While the continuum has been cited extensively in the literature, its clinical utility has yet to be fully elucidated. The continuum model proposed a model for staging tendinopathy based on the changes and distribution of disorganisation within the tendon. However, classifying tendinopathy based on structure in what is primarily a pain condition has been challenged. The interplay between structure, pain and function is not yet fully understood, which has partly contributed to the complex clinical picture of tendinopathy. Here we revisit and assess the merit of the continuum model in the context of new evidence. We (1) summarise new evidence in tendinopathy research in the context of the continuum, (2) discuss tendon pain and the relevance of a model based on structure and (3) describe relevant clinical elements (pain, function and structure) to begin to build a better understanding of the condition. Our goal is that the continuum model may help guide targeted treatments and improved patient outcomes. PMID:27127294

NASA Workshop on Distributed Parameter Modeling and Control of Flexible Aerospace Systems

NASA Technical Reports Server (NTRS)

Marks, Virginia B. (Compiler); Keckler, Claude R. (Compiler)

1994-01-01

Although significant advances have been made in modeling and controlling flexible systems, there remains a need for improvements in model accuracy and in control performance. The finite element models of flexible systems are unduly complex and are almost intractable to optimum parameter estimation for refinement using experimental data. Distributed parameter or continuum modeling offers some advantages and some challenges in both modeling and control. Continuum models often result in a significantly reduced number of model parameters, thereby enabling optimum parameter estimation. The dynamic equations of motion of continuum models provide the advantage of allowing the embedding of the control system dynamics, thus forming a complete set of system dynamics. There is also increased insight provided by the continuum model approach.

Variable Weight Fractional Collisions for Multiple Species Mixtures

DTIC Science & Technology

2017-08-28

DISTRIBUTION A: APPROVED FOR PUBLIC RELEASE; DISTRIBUTION UNLIMITED; PA #17517 6 / 21 VARIABLE WEIGHTS FOR DYNAMIC RANGE Continuum to Discrete ...Representation: Many Particles →̃ Continuous Distribution Discretized VDF Yields Vlasov But Collision Integral Still a Problem Particle Methods VDF to Delta...Function Set Collisions between Discrete Velocities But Poorly Resolved Tail (Tail Critical to Inelastic Collisions) Variable Weights Permit Extra DOF in

Measurements of hydrogen-helium radiation at shock-layer temperatures appropriate for Jupiter entry.

NASA Technical Reports Server (NTRS)

Cooper, D. M.; Borucki, W. J.

1973-01-01

Shock waves traveling at approximately 16 km/sec into a gas mixture of 7% H2 and 93% He were used to simulate the shock-layer conditions for a representative shallow entry into the Jovian atmosphere. The absolute intensities of line and continuum radiation were measured and the radiative cooling of the shock-heated gas is shown.

Gas Phase Pressure Effects on the Apparent Thermal Conductivity of JSC-1A Lunar Regolith Simulant

NASA Technical Reports Server (NTRS)

Yuan, Zeng-Guang; Kleinhenz, Julie E.

2011-01-01

Gas phase pressure effects on the apparent thermal conductivity of a JSC-1A/air mixture have been experimentally investigated under steady state thermal conditions from 10 kPa to 100 kPa. The result showed that apparent thermal conductivity of the JSC-1A/air mixture decreased when pressure was lowered to 80 kPa. At 10 kPa, the conductivity decreased to 0.145 W/m/degree C, which is significantly lower than 0.196 W/m/degree C at 100 kPa. This finding is consistent with the results of previous researchers. The reduction of the apparent thermal conductivity at low pressures is ascribed to the Knudsen effect. Since the characteristic length of the void space in bulk JSC-1A varies over a wide range, both the Knudsen regime and continuum regime can coexist in the pore space. The volume ratio of the two regimes varies with pressure. Thus, as gas pressure decreases, the gas volume controlled by Knudsen regime increases. Under Knudsen regime the resistance to the heat flow is higher than that in the continuum regime, resulting in the observed pressure dependency of the apparent thermal conductivity.

The significance of turbulent flow representation in single-continuum models

USGS Publications Warehouse

Reimann, T.; Rehrl, C.; Shoemaker, W.B.; Geyer, T.; Birk, S.

2011-01-01

Karst aquifers exhibit highly conductive features caused from rock dissolution processes. Flow within these structures can become turbulent and therefore can be expressed by nonlinear gradient functions. One way to account for these effects is by coupling a continuum model with a conduit network. Alternatively, turbulent flow can be considered by adapting the hydraulic conductivity within the continuum model. Consequently, the significance of turbulent flow on the dynamic behavior of karst springs is investigated by an enhanced single-continuum model that results in conduit-type flow in continuum cells (CTFC). The single-continuum approach CTFC represents laminar and turbulent flow as well as more complex hybrid models that require additional programming and numerical efforts. A parameter study is conducted to investigate the effects of turbulent flow on the response of karst springs to recharge events using the new CTFC approach, existing hybrid models, and MODFLOW-2005. Results reflect the importance of representing (1) turbulent flow in karst conduits and (2) the exchange between conduits and continuum cells. More specifically, laminar models overestimate maximum spring discharge and underestimate hydraulic gradients within the conduit. It follows that aquifer properties inferred from spring hydrographs are potentially impaired by ignoring flow effects due to turbulence. The exchange factor used for hybrid models is necessary to account for the scale dependency between hydraulic properties of the matrix continuum and conduits. This functionality, which is not included in CTFC, can be mimicked by appropriate use of the Horizontal Flow Barrier package for MODFLOW. Copyright 2011 by the American Geophysical Union.

Optical properties of highly compressed polystyrene: An ab initio study

NASA Astrophysics Data System (ADS)

Hu, S. X.; Collins, L. A.; Colgan, J. P.; Goncharov, V. N.; Kilcrease, D. P.

2017-10-01

Using all-electron density functional theory, we have performed an ab initio study on x-ray absorption spectra of highly compressed polystyrene (CH). We found that the K -edge shifts in strongly coupled, degenerate polystyrene cannot be explained by existing continuum-lowering models adopted in traditional plasma physics. To gain insights into the K -edge shift in warm, dense CH, we have developed a model designated as "single mixture in a box" (SMIAB), which incorporates both the lowering of the continuum and the rising of the Fermi surface resulting from high compression. This simple SMIAB model correctly predicts the K -edge shift of carbon in highly compressed CH in good agreement with results from quantum molecular dynamics (QMD) calculations. Traditional opacity models failed to give the proper K -edge shifts as the CH density increased. Based on QMD calculations, we have established a first-principles opacity table (FPOT) for CH in a wide range of densities and temperatures [ρ =0.1 -100 g /c m3 and T =2000 -1 000 000 K ]. The FPOT gives much higher Rosseland mean opacity compared to the cold-opacity-patched astrophysics opacity table for warm, dense CH and favorably compares to the newly improved Los Alamos atomic model for moderately compressed CH (ρCH≤10 g /c m3 ), but remains a factor of 2 to 3 higher at extremely high densities (ρCH≥50 g /c m3 ). We anticipate the established FPOT of CH will find important applications to reliable designs of high-energy-density experiments. Moreover, the understanding of K -edge shifting revealed in this study could provide guides for improving the traditional opacity models to properly handle the strongly coupled and degenerate conditions.

Optical properties of highly compressed polystyrene: An ab initio study

DOE PAGES

Hu, S. X.; Collins, L. A.; Colgan, J. P.; ...

2017-10-16

Using all-electron density functional theory, we have performed an ab initio study on x ray absorption spectra of highly compressed polystyrene (CH). Here, we found that the K-edge shifts in strongly coupled, degenerate polystyrene cannot be explained by existing continuum-lowering models adopted in traditional plasma physics. To gain insights into the K edge shift in warm, dense CH, we have developed a model designated as “single-mixture-in-a-box” (SMIAB), which incorporates both the lowering of continuum and the rising of Fermi surface resulting from high compression. This simple SMIAB model correctly predicts the K-edge shift of carbon in highly compressed CH inmore » good agreement with results from quantum-molecular-dynamics (QMD) calculations. Traditional opacity models failed to give the proper K-edge shifts as the CH density increased. Based on QMD calculations, we have established a first-principles opacity table (FPOT) for CH in a wide range of densities and temperatures [p = 0.1 to 100 g/cm 3 and T = 2000 to 1,000,000 K]. The FPOT gives much higher Rosseland mean opacity compared to the cold-opacity–patched astrophysics opacity table for warm, dense CH and favorably compares to the newly improved Los Alamos ATOMIC model for moderately compressed CH (pCH ≤10 g/cm 3) but remains a factor of 2 to 3 higher at extremely high densities (pCH ≥ 50 g/cm 3). We anticipate the established FPOT of CH will find important applications to reliable designs of high-energy-density experiments. Moreover, the understanding of K-edge shifting revealed in this study could provide guides for improving the traditional opacity models to properly handle the strongly coupled and degenerate conditions.« less

Optical properties of highly compressed polystyrene: An ab initio study

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

Hu, S. X.; Collins, L. A.; Colgan, J. P.

Using all-electron density functional theory, we have performed an ab initio study on x ray absorption spectra of highly compressed polystyrene (CH). Here, we found that the K-edge shifts in strongly coupled, degenerate polystyrene cannot be explained by existing continuum-lowering models adopted in traditional plasma physics. To gain insights into the K edge shift in warm, dense CH, we have developed a model designated as “single-mixture-in-a-box” (SMIAB), which incorporates both the lowering of continuum and the rising of Fermi surface resulting from high compression. This simple SMIAB model correctly predicts the K-edge shift of carbon in highly compressed CH inmore » good agreement with results from quantum-molecular-dynamics (QMD) calculations. Traditional opacity models failed to give the proper K-edge shifts as the CH density increased. Based on QMD calculations, we have established a first-principles opacity table (FPOT) for CH in a wide range of densities and temperatures [p = 0.1 to 100 g/cm 3 and T = 2000 to 1,000,000 K]. The FPOT gives much higher Rosseland mean opacity compared to the cold-opacity–patched astrophysics opacity table for warm, dense CH and favorably compares to the newly improved Los Alamos ATOMIC model for moderately compressed CH (pCH ≤10 g/cm 3) but remains a factor of 2 to 3 higher at extremely high densities (pCH ≥ 50 g/cm 3). We anticipate the established FPOT of CH will find important applications to reliable designs of high-energy-density experiments. Moreover, the understanding of K-edge shifting revealed in this study could provide guides for improving the traditional opacity models to properly handle the strongly coupled and degenerate conditions.« less

Application of Mortar Coupling in Multiscale Modelling of Coupled Flow, Transport, and Biofilm Growth in Porous Media

NASA Astrophysics Data System (ADS)

Laleian, A.; Valocchi, A. J.; Werth, C. J.

2017-12-01

Multiscale models of reactive transport in porous media are capable of capturing complex pore-scale processes while leveraging the efficiency of continuum-scale models. In particular, porosity changes caused by biofilm development yield complex feedbacks between transport and reaction that are difficult to quantify at the continuum scale. Pore-scale models, needed to accurately resolve these dynamics, are often impractical for applications due to their computational cost. To address this challenge, we are developing a multiscale model of biofilm growth in which non-overlapping regions at pore and continuum spatial scales are coupled with a mortar method providing continuity at interfaces. We explore two decompositions of coupled pore-scale and continuum-scale regions to study biofilm growth in a transverse mixing zone. In the first decomposition, all reaction is confined to a pore-scale region extending the transverse mixing zone length. Only solute transport occurs in the surrounding continuum-scale regions. Relative to a fully pore-scale result, we find the multiscale model with this decomposition has a reduced run time and consistent result in terms of biofilm growth and solute utilization. In the second decomposition, reaction occurs in both an up-gradient pore-scale region and a down-gradient continuum-scale region. To quantify clogging, the continuum-scale model implements empirical relations between porosity and continuum-scale parameters, such as permeability and the transverse dispersion coefficient. Solutes are sufficiently mixed at the end of the pore-scale region, such that the initial reaction rate is accurately computed using averaged concentrations in the continuum-scale region. Relative to a fully pore-scale result, we find accuracy of biomass growth in the multiscale model with this decomposition improves as the interface between pore-scale and continuum-scale regions moves downgradient where transverse mixing is more fully developed. Also, this decomposition poses additional challenges with respect to mortar coupling. We explore these challenges and potential solutions. While recent work has demonstrated growing interest in multiscale models, further development is needed for their application to field-scale subsurface contaminant transport and remediation.

A constitutive theory of reacting electrolyte mixtures

NASA Astrophysics Data System (ADS)

Costa Reis, Martina; Wang, Yongqi; Bono Maurizio Sacchi Bassi, Adalberto

2013-11-01

A constitutive theory of reacting electrolyte mixtures is formulated. The intermolecular interactions among the constituents of the mixture are accounted for through additional freedom degrees to each constituent of the mixture. Balance equations for polar reacting continuum mixtures are accordingly formulated and a proper set of constitutive equations is derived with basis in the Müller-Liu formulation of the second law of thermodynamics. Moreover, the non-equilibrium and equilibrium responses of the reacting mixture are investigated in detail by emphasizing the inner and reactive structures of the medium. From the balance laws and constitutive relations, the effects of molecular structure of constituents upon the fluid flow are studied. It is also demonstrated that the local thermodynamic equilibrium state can be reached without imposing that the set of independent constitutive variables is time independent, neither spatially homogeneous nor null. The resulting constitutive relations presented throughout this work are of relevance to many practical applications, such as swelling of clays, developing of bio and polymeric membranes, and use of electrorheological fluids in industrial processes. The first author acknowledges financial support from National Counsel of Technological and Scientific Development (CNPq) and German Academic Exchange Service (DAAD).

Thermophysical properties of energetic ionic liquids/nitric acid mixtures: Insights from molecular dynamics simulationsa)

NASA Astrophysics Data System (ADS)

Hooper, Justin B.; Smith, Grant D.; Bedrov, Dmitry

2013-09-01

Molecular dynamics (MD) simulations of mixtures of the room temperature ionic liquids (ILs) 1-butyl-4-methyl imidazolium [BMIM]/dicyanoamide [DCA] and [BMIM][NO3-] with HNO3 have been performed utilizing the polarizable, quantum chemistry based APPLE&P® potential. Experimentally it has been observed that [BMIM][DCA] exhibits hypergolic behavior when mixed with HNO3 while [BMIM][NO3-] does not. The structural, thermodynamic, and transport properties of the IL/HNO3 mixtures have been determined from equilibrium MD simulations over the entire composition range (pure IL to pure HNO3) based on bulk simulations. Additional (non-equilibrium) simulations of the composition profile for IL/HNO3 interfaces as a function of time have been utilized to estimate the composition dependent mutual diffusion coefficients for the mixtures. The latter have been employed in continuum-level simulations in order to examine the nature (composition and width) of the IL/HNO3 interfaces on the millisecond time scale.

New description of gradual substitution of graft by bone tissue including biomechanical and structural effects, nutrients supply and consumption

NASA Astrophysics Data System (ADS)

Lu, Yanfei; Lekszycki, Tomasz

2018-03-01

A new description of graft substitution by bone tissue is proposed in this work. The studied domain is considered as a continuum model consisting of a mixture of the bone tissue and the graft material. Densities of both components evolve in time as a result of cellular activity and biodegradation. The proposed model focuses on the interaction between the bone cell activity, mechanical stimuli, nutrients supply and scaffold microstructure. Different combinations of degradation rate and stiffness of the graft material were examined by numerical simulation. It follows from the calculations that the degradation rate of the scaffold should be tuned to the synthesis/resorption rate of the tissue, which are dependent among the others on scaffold porosity changes. Simulation results imply potential criteria to choose proper bone substitute material in consideration of degradation rate, initial porosity and mechanical characteristics.

Applicability of the Continuum-Shell Theories to the Mechanics of Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Harik, V. M.; Gates, T. S.; Nemeth, M. P.

2002-01-01

Validity of the assumptions relating the applicability of continuum shell theories to the global mechanical behavior of carbon nanotubes is examined. The present study focuses on providing a basis that can be used to qualitatively assess the appropriateness of continuum-shell models for nanotubes. To address the effect of nanotube structure on their deformation, all nanotube geometries are divided into four major classes that require distinct models. Criteria for the applicability of continuum models are presented. The key parameters that control the buckling strains and deformation modes of these classes of nanotubes are determined. In an analogy with continuum mechanics, mechanical laws of geometric similitude are presented. A parametric map is constructed for a variety of nanotube geometries as a guide for the applicability of different models. The continuum assumptions made in representing a nanotube as a homogeneous thin shell are analyzed to identify possible limitations of applying shell theories and using their bifurcation-buckling equations at the nano-scale.

Considerations for the Development of a Substance-Related Care and Prevention Continuum Model

PubMed Central

Perlman, David C.; Jordan, Ashly E.

2017-01-01

There are significant gaps in the identification and engagement in care and prevention services of people who use illicit substances. Care continuum models have proven to be useful tools in the evaluation of care for HIV and other conditions; numerous issues in substance-related care and prevention resemble those identified in other continua models. Systems of care for substance misuse and substance use disorders (SUDs) can be viewed as consisting of a prevention and care continuum, reflecting incidence and prevalence of substance misuse and SUDs, screening and identification, medical and psychosocial evaluation for treatment, engagement in evidence-based treatment, treatment retention, relapse prevention, timeliness of step completion, and measures of overall and substance use-related specific morbidity and mortality. Care and prevention continuum models could potentially be applied at program, local, regional, state, and national levels. We discuss important lessons that can be drawn from applications of continuum models in other fields. The development and use of a substance-related care and prevention continuum may yield significant patient care, program evaluation and improvement, and population-level benefits. PMID:28770195

Realistic Gamow shell model for resonance and continuum in atomic nuclei

NASA Astrophysics Data System (ADS)

Xu, F. R.; Sun, Z. H.; Wu, Q.; Hu, B. S.; Dai, S. J.

2018-02-01

The Gamow shell model can describe resonance and continuum for atomic nuclei. The model is established in the complex-moment (complex-k) plane of the Berggren coordinates in which bound, resonant and continuum states are treated on equal footing self-consistently. In the present work, the realistic nuclear force, CD Bonn, has been used. We have developed the full \\hat{Q}-box folded-diagram method to derive the realistic effective interaction in the model space which is nondegenerate and contains resonance and continuum channels. The CD-Bonn potential is renormalized using the V low-k method. With choosing 16O as the inert core, we have applied the Gamow shell model to oxygen isotopes.

Hybrid plasma modeling.

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

Hopkins, Matthew Morgan; DeChant, Lawrence Justin.; Piekos, Edward Stanley

2009-02-01

This report summarizes the work completed during FY2007 and FY2008 for the LDRD project ''Hybrid Plasma Modeling''. The goal of this project was to develop hybrid methods to model plasmas across the non-continuum-to-continuum collisionality spectrum. The primary methodology to span these regimes was to couple a kinetic method (e.g., Particle-In-Cell) in the non-continuum regions to a continuum PDE-based method (e.g., finite differences) in continuum regions. The interface between the two would be adjusted dynamically ased on statistical sampling of the kinetic results. Although originally a three-year project, it became clear during the second year (FY2008) that there were not sufficientmore » resources to complete the project and it was terminated mid-year.« less

Discrete-to-continuum modelling of weakly interacting incommensurate two-dimensional lattices.

PubMed

Español, Malena I; Golovaty, Dmitry; Wilber, J Patrick

2018-01-01

In this paper, we derive a continuum variational model for a two-dimensional deformable lattice of atoms interacting with a two-dimensional rigid lattice. The starting point is a discrete atomistic model for the two lattices which are assumed to have slightly different lattice parameters and, possibly, a small relative rotation. This is a prototypical example of a three-dimensional system consisting of a graphene sheet suspended over a substrate. We use a discrete-to-continuum procedure to obtain the continuum model which recovers both qualitatively and quantitatively the behaviour observed in the corresponding discrete model. The continuum model predicts that the deformable lattice develops a network of domain walls characterized by large shearing, stretching and bending deformation that accommodates the misalignment and/or mismatch between the deformable and rigid lattices. Two integer-valued parameters, which can be identified with the components of a Burgers vector, describe the mismatch between the lattices and determine the geometry and the details of the deformation associated with the domain walls.

Applications of Artificial Neural Networks in Structural Engineering with Emphasis on Continuum Models

NASA Technical Reports Server (NTRS)

Kapania, Rakesh K.; Liu, Youhua

1998-01-01

The use of continuum models for the analysis of discrete built-up complex aerospace structures is an attractive idea especially at the conceptual and preliminary design stages. But the diversity of available continuum models and hard-to-use qualities of these models have prevented them from finding wide applications. In this regard, Artificial Neural Networks (ANN or NN) may have a great potential as these networks are universal approximators that can realize any continuous mapping, and can provide general mechanisms for building models from data whose input-output relationship can be highly nonlinear. The ultimate aim of the present work is to be able to build high fidelity continuum models for complex aerospace structures using the ANN. As a first step, the concepts and features of ANN are familiarized through the MATLAB NN Toolbox by simulating some representative mapping examples, including some problems in structural engineering. Then some further aspects and lessons learned about the NN training are discussed, including the performances of Feed-Forward and Radial Basis Function NN when dealing with noise-polluted data and the technique of cross-validation. Finally, as an example of using NN in continuum models, a lattice structure with repeating cells is represented by a continuum beam whose properties are provided by neural networks.

Nonlinear modeling of crystal system transition of black phosphorus using continuum-DFT model.

PubMed

Setoodeh, A R; Farahmand, H

2018-01-24

In this paper, the nonlinear behavior of black phosphorus crystals is investigated in tandem with dispersion-corrected density functional theory (DFT-D) analysis under uniaxial loadings. From the identified anisotropic behavior of black phosphorus due to its morphological anisotropy, a hyperelastic anisotropic (HA) model named continuum-DFT is established to predict the nonlinear behavior of the material. In this respect, uniaxial Cauchy stresses are employed on both the DFT-D and HA models along the zig-zag and armchair directions. Simultaneously, the transition of the crystal system is recognized at about 4.5 GPa of the applied uniaxial tensile stress along the zig-zag direction on the DFT-D simulation in the nonlinear region. In order to develop the nonlinear continuum model, unknown constants are surveyed with the optimized least square technique. In this regard, the continuum model is obtained to reproduce the Cauchy stress-stretch and density of strain-stretch results of the DFT-D simulation. Consequently, the modified HA model is introduced to characterize the nonlinear behavior of black phosphorus along the zig-zag direction. More importantly, the specific transition of the crystal system is successfully predicted in the new modified continuum-DFT model. The results reveal that the multiscale continuum-DFT model is well defined to replicate the nonlinear behavior of black phosphorus along the zig-zag and armchair directions.

On the origin of the water vapor continuum absorption within rotational and fundamental vibrational bands

NASA Astrophysics Data System (ADS)

Serov, E. A.; Odintsova, T. A.; Tretyakov, M. Yu.; Semenov, V. E.

2017-05-01

Analysis of the continuum absorption in water vapor at room temperature within the purely rotational and fundamental ro-vibrational bands shows that a significant part (up to a half) of the observed absorption cannot be explained within the framework of the existing concepts of the continuum. Neither of the two most prominent mechanisms of continuum originating, namely, the far wings of monomer lines and the dimers, cannot reproduce the currently available experimental data adequately. We propose a new approach to developing a physically based model of the continuum. It is demonstrated that water dimers and wings of monomer lines may contribute equally to the continuum within the bands, and their contribution should be taken into account in the continuum model. We propose a physical mechanism giving missing justification for the super-Lorentzian behavior of the intermediate line wing. The qualitative validation of the proposed approach is given on the basis of a simple empirical model. The obtained results are directly indicative of the necessity to reconsider the existing line wing theory and can guide this consideration.

Theory of the water vapor continuum and validations

NASA Technical Reports Server (NTRS)

Tipping, Richard H.; Ma, Q.

1995-01-01

A far-wing line shape theory based on the binary collision and quasistatic approximations that is applicable for both the low- and high-frequency wings of the vibration-rotational bands has been developed. This theory has been applied in order to calculate the frequency and temperature dependence of the continuous absorption coefficient for frequencies up to 10,000 cm(exp -1) for pure H2O and for H2O-N2 mixtures. The calculations were made assuming an interaction potential consisting of an isotropic Lennard-Jones part with two parameters that are consistent with values obtained from other data, and the leading long-range anisotropic part, together with the measured line strengths and transition frequencies. The results, obtained without the introduction of adjustable parameters, compare well with the existing laboratory data, both in magnitude and in temperature dependence. This leads us to the conclusion that the water continuum can be explained in terms of far-wing absorption. Current work in progress to extend the theory and to validate the theoretically calculated continuum will be discussed briefly.

Dynamics of osmosis in a porous medium.

PubMed

Cardoso, Silvana S S; Cartwright, Julyan H E

2014-11-01

We derive from kinetic theory, fluid mechanics and thermodynamics the minimal continuum-level equations governing the flow of a binary, non-electrolytic mixture in an isotropic porous medium with osmotic effects. For dilute mixtures, these equations are linear and in this limit provide a theoretical basis for the widely used semi-empirical relations of Kedem & Katchalsky (Kedem & Katchalsky 1958 Biochim. Biophys. Acta 27, 229-246 (doi:10.1016/0006-3002(58)90330-5), which have hitherto been validated experimentally but not theoretically. The above linearity between the fluxes and the driving forces breaks down for concentrated or non-ideal mixtures, for which our equations go beyond the Kedem-Katchalsky formulation. We show that the heretofore empirical solute permeability coefficient reflects the momentum transfer between the solute molecules that are rejected at a pore entrance and the solvent molecules entering the pore space; it can be related to the inefficiency of a Maxwellian demi-demon.

The Center for Epidemiologic Studies-Depression (CES-D) scale measures a continuum from well-being to depression: Testing two key predictions of positive clinical psychology.

PubMed

Siddaway, Andy P; Wood, Alex M; Taylor, Peter J

2017-04-15

Two core but untested predictions of Positive Clinical Psychology (PCP) are that (1) Many psychiatric problems can be understood as one end of bipolar continua with well-being, and (2) that reducing psychiatric symptoms will provide an equal (near linear) decrease in risk for several other psychiatric variables, irrespective of position on continua. We test these predictions in relation to a purported well-being/depression continuum, as measured by the Center for Epidemiologic Studies-Depression (CES-D), a popular measure of depressive experiences in research and clinical practice. A large (N=4138), diverse sample completed the CES-D, which contains a mixture of negatively worded and positively worded items (e.g., "I felt sad," "I enjoyed life"). The latter are conventionally reverse scored to compute a total score. We first examined whether purportedly separate well-being and depression CES-D factors can be reconceptualised as a bipolar well-being/depression continuum. We then characterised the (linear or nonlinear) form of the relationship between this continuum and other psychiatric variables. Both predictions were supported. When controlling for shared method bias amongst positively worded items, a single factor well-being/depression continuum underlies the CES-D. Baseline levels on this continuum are found to have near linear relationships with changes in anxiety symptoms, aggression, and substance misuse over time, demonstrating that moving from depression to well-being on the CES-D provides an equal decrease in risk for several other psychological problems irrespective of position on the continuum. The CES-D does not measure well-being as comprehensively as established scales of well-being. Results support calls for mental health services to jointly focus on increasing well-being and reducing distress, and point to the value of early intervention and instilling resilience in order to prevent people moving away from high levels of well-being. Copyright © 2017 The Authors. Published by Elsevier B.V. All rights reserved.

Particle connectedness and cluster formation in sequential depositions of particles: integral-equation theory.

PubMed

Danwanichakul, Panu; Glandt, Eduardo D

2004-11-15

We applied the integral-equation theory to the connectedness problem. The method originally applied to the study of continuum percolation in various equilibrium systems was modified for our sequential quenching model, a particular limit of an irreversible adsorption. The development of the theory based on the (quenched-annealed) binary-mixture approximation includes the Ornstein-Zernike equation, the Percus-Yevick closure, and an additional term involving the three-body connectedness function. This function is simplified by introducing a Kirkwood-like superposition approximation. We studied the three-dimensional (3D) system of randomly placed spheres and 2D systems of square-well particles, both with a narrow and with a wide well. The results from our integral-equation theory are in good accordance with simulation results within a certain range of densities.

Particle connectedness and cluster formation in sequential depositions of particles: Integral-equation theory

NASA Astrophysics Data System (ADS)

Danwanichakul, Panu; Glandt, Eduardo D.

2004-11-01

We applied the integral-equation theory to the connectedness problem. The method originally applied to the study of continuum percolation in various equilibrium systems was modified for our sequential quenching model, a particular limit of an irreversible adsorption. The development of the theory based on the (quenched-annealed) binary-mixture approximation includes the Ornstein-Zernike equation, the Percus-Yevick closure, and an additional term involving the three-body connectedness function. This function is simplified by introducing a Kirkwood-like superposition approximation. We studied the three-dimensional (3D) system of randomly placed spheres and 2D systems of square-well particles, both with a narrow and with a wide well. The results from our integral-equation theory are in good accordance with simulation results within a certain range of densities.

Synthesis and Analysis of Custom Bi-directional Reflectivity Distribution Functions in DIRSIG

NASA Astrophysics Data System (ADS)

Dank, J.; Allen, D.

2016-09-01

The bi-directional reflectivity distribution (BRDF) function is a fundamental optical property of materials, characterizing important properties of light scattered by a surface. For accurate radiance calculations using synthetic targets and numerical simulations such as the Digital Imaging and Remote Sensing Image Generation (DIRSIG) model, fidelity of the target BRDFs is critical. While fits to measured BRDF data can be used in DIRSIG, obtaining high-quality data over a large spectral continuum can be time-consuming and expensive, requiring significant investment in illumination sources, sensors, and other specialized hardware. As a consequence, numerous parametric BRDF models are available to approximate actual behavior; but these all have shortcomings. Further, DIRSIG doesn't allow direct visualization of BRDFs, making it difficult for the user to understand the numerical impact of various models. Here, we discuss the innovative use of "mixture maps" to synthesize custom BRDFs as linear combinations of parametric models and measured data. We also show how DIRSIG's interactive mode can be used to visualize and analyze both available parametric models currently used in DIRSIG and custom BRDFs developed using our methods.

A CONTINUUM HARD-SPHERE MODEL OF PROTEIN ADSORPTION

PubMed Central

Finch, Craig; Clarke, Thomas; Hickman, James J.

2012-01-01

Protein adsorption plays a significant role in biological phenomena such as cell-surface interactions and the coagulation of blood. Two-dimensional random sequential adsorption (RSA) models are widely used to model the adsorption of proteins on solid surfaces. Continuum equations have been developed so that the results of RSA simulations can be used to predict the kinetics of adsorption. Recently, Brownian dynamics simulations have become popular for modeling protein adsorption. In this work a continuum model was developed to allow the results from a Brownian dynamics simulation to be used as the boundary condition in a computational fluid dynamics (CFD) simulation. Brownian dynamics simulations were used to model the diffusive transport of hard-sphere particles in a liquid and the adsorption of the particles onto a solid surface. The configuration of the adsorbed particles was analyzed to quantify the chemical potential near the surface, which was found to be a function of the distance from the surface and the fractional surface coverage. The near-surface chemical potential was used to derive a continuum model of adsorption that incorporates the results from the Brownian dynamics simulations. The equations of the continuum model were discretized and coupled to a CFD simulation of diffusive transport to the surface. The kinetics of adsorption predicted by the continuum model closely matched the results from the Brownian dynamics simulation. This new model allows the results from mesoscale simulations to be incorporated into micro- or macro-scale CFD transport simulations of protein adsorption in practical devices. PMID:23729843

Gradient Models in Molecular Biophysics: Progress, Challenges, Opportunities

PubMed Central

Bardhan, Jaydeep P.

2014-01-01

In the interest of developing a bridge between researchers modeling materials and those modeling biological molecules, we survey recent progress in developing nonlocal-dielectric continuum models for studying the behavior of proteins and nucleic acids. As in other areas of science, continuum models are essential tools when atomistic simulations (e.g. molecular dynamics) are too expensive. Because biological molecules are essentially all nanoscale systems, the standard continuum model, involving local dielectric response, has basically always been dubious at best. The advanced continuum theories discussed here aim to remedy these shortcomings by adding features such as nonlocal dielectric response, and nonlinearities resulting from dielectric saturation. We begin by describing the central role of electrostatic interactions in biology at the molecular scale, and motivate the development of computationally tractable continuum models using applications in science and engineering. For context, we highlight some of the most important challenges that remain and survey the diverse theoretical formalisms for their treatment, highlighting the rigorous statistical mechanics that support the use and improvement of continuum models. We then address the development and implementation of nonlocal dielectric models, an approach pioneered by Dogonadze, Kornyshev, and their collaborators almost forty years ago. The simplest of these models is just a scalar form of gradient elasticity, and here we use ideas from gradient-based modeling to extend the electrostatic model to include additional length scales. The paper concludes with a discussion of open questions for model development, highlighting the many opportunities for the materials community to leverage its physical, mathematical, and computational expertise to help solve one of the most challenging questions in molecular biology and biophysics. PMID:25505358

Gradient Models in Molecular Biophysics: Progress, Challenges, Opportunities.

PubMed

Bardhan, Jaydeep P

2013-12-01

In the interest of developing a bridge between researchers modeling materials and those modeling biological molecules, we survey recent progress in developing nonlocal-dielectric continuum models for studying the behavior of proteins and nucleic acids. As in other areas of science, continuum models are essential tools when atomistic simulations (e.g. molecular dynamics) are too expensive. Because biological molecules are essentially all nanoscale systems, the standard continuum model, involving local dielectric response, has basically always been dubious at best. The advanced continuum theories discussed here aim to remedy these shortcomings by adding features such as nonlocal dielectric response, and nonlinearities resulting from dielectric saturation. We begin by describing the central role of electrostatic interactions in biology at the molecular scale, and motivate the development of computationally tractable continuum models using applications in science and engineering. For context, we highlight some of the most important challenges that remain and survey the diverse theoretical formalisms for their treatment, highlighting the rigorous statistical mechanics that support the use and improvement of continuum models. We then address the development and implementation of nonlocal dielectric models, an approach pioneered by Dogonadze, Kornyshev, and their collaborators almost forty years ago. The simplest of these models is just a scalar form of gradient elasticity, and here we use ideas from gradient-based modeling to extend the electrostatic model to include additional length scales. The paper concludes with a discussion of open questions for model development, highlighting the many opportunities for the materials community to leverage its physical, mathematical, and computational expertise to help solve one of the most challenging questions in molecular biology and biophysics.

Gradient models in molecular biophysics: progress, challenges, opportunities

NASA Astrophysics Data System (ADS)

Bardhan, Jaydeep P.

2013-12-01

In the interest of developing a bridge between researchers modeling materials and those modeling biological molecules, we survey recent progress in developing nonlocal-dielectric continuum models for studying the behavior of proteins and nucleic acids. As in other areas of science, continuum models are essential tools when atomistic simulations (e.g., molecular dynamics) are too expensive. Because biological molecules are essentially all nanoscale systems, the standard continuum model, involving local dielectric response, has basically always been dubious at best. The advanced continuum theories discussed here aim to remedy these shortcomings by adding nonlocal dielectric response. We begin by describing the central role of electrostatic interactions in biology at the molecular scale, and motivate the development of computationally tractable continuum models using applications in science and engineering. For context, we highlight some of the most important challenges that remain, and survey the diverse theoretical formalisms for their treatment, highlighting the rigorous statistical mechanics that support the use and improvement of continuum models. We then address the development and implementation of nonlocal dielectric models, an approach pioneered by Dogonadze, Kornyshev, and their collaborators almost 40 years ago. The simplest of these models is just a scalar form of gradient elasticity, and here we use ideas from gradient-based modeling to extend the electrostatic model to include additional length scales. The review concludes with a discussion of open questions for model development, highlighting the many opportunities for the materials community to leverage its physical, mathematical, and computational expertise to help solve one of the most challenging questions in molecular biology and biophysics.

Progress toward bridging from atomistic to continuum modeling to predict nuclear waste glass dissolution.

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

Zapol, Peter; Bourg, Ian; Criscenti, Louise Jacqueline

2011-10-01

This report summarizes research performed for the Nuclear Energy Advanced Modeling and Simulation (NEAMS) Subcontinuum and Upscaling Task. The work conducted focused on developing a roadmap to include molecular scale, mechanistic information in continuum-scale models of nuclear waste glass dissolution. This information is derived from molecular-scale modeling efforts that are validated through comparison with experimental data. In addition to developing a master plan to incorporate a subcontinuum mechanistic understanding of glass dissolution into continuum models, methods were developed to generate constitutive dissolution rate expressions from quantum calculations, force field models were selected to generate multicomponent glass structures and gel layers,more » classical molecular modeling was used to study diffusion through nanopores analogous to those in the interfacial gel layer, and a micro-continuum model (K{mu}C) was developed to study coupled diffusion and reaction at the glass-gel-solution interface.« less

Analysis of an optimization-based atomistic-to-continuum coupling method for point defects

DOE PAGES

Olson, Derek; Shapeev, Alexander V.; Bochev, Pavel B.; ...

2015-11-16

Here, we formulate and analyze an optimization-based Atomistic-to-Continuum (AtC) coupling method for problems with point defects. Application of a potential-based atomistic model near the defect core enables accurate simulation of the defect. Away from the core, where site energies become nearly independent of the lattice position, the method switches to a more efficient continuum model. The two models are merged by minimizing the mismatch of their states on an overlap region, subject to the atomistic and continuum force balance equations acting independently in their domains. We prove that the optimization problem is well-posed and establish error estimates.

Nanoindentation of virus capsids in a molecular model

NASA Astrophysics Data System (ADS)

Cieplak, Marek; Robbins, Mark O.

2010-01-01

A molecular-level model is used to study the mechanical response of empty cowpea chlorotic mottle virus (CCMV) and cowpea mosaic virus (CPMV) capsids. The model is based on the native structure of the proteins that constitute the capsids and is described in terms of the Cα atoms. Nanoindentation by a large tip is modeled as compression between parallel plates. Plots of the compressive force versus plate separation for CCMV are qualitatively consistent with continuum models and experiments, showing an elastic region followed by an irreversible drop in force. The mechanical response of CPMV has not been studied, but the molecular model predicts an order of magnitude higher stiffness and a much shorter elastic region than for CCMV. These large changes result from small structural changes that increase the number of bonds by only 30% and would be difficult to capture in continuum models. Direct comparison of local deformations in continuum and molecular models of CCMV shows that the molecular model undergoes a gradual symmetry breaking rotation and accommodates more strain near the walls than the continuum model. The irreversible drop in force at small separations is associated with rupturing nearly all of the bonds between capsid proteins in the molecular model, while a buckling transition is observed in continuum models.

Continuum model of tensile fracture of metal melts and its application to a problem of high-current electron irradiation of metals

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

Mayer, Alexander E., E-mail: mayer@csu.ru, E-mail: mayer.al.evg@gmail.com; Mayer, Polina N.

2015-07-21

A continuum model of the metal melt fracture is formulated on the basis of the continuum mechanics and theory of metastable liquid. A character of temperature and strain rate dependences of the tensile strength that is predicted by the continuum model is verified, and parameters of the model are fitted with the use of the results of the molecular dynamics simulations for ultra-high strain rates (≥1–10/ns). A comparison with experimental data from literature is also presented for Al and Ni melts. Using the continuum model, the dynamic tensile strength of initially uniform melts of Al, Cu, Ni, Fe, Ti, andmore » Pb within a wide range of strain rates (from 1–10/ms to 100/ns) and temperatures (from melting temperature up to 70–80% of critical temperature) is calculated. The model is applied to numerical investigation of a problem of the high-current electron irradiation of Al, Cu, and Fe targets.« less

Modeling stock price dynamics by continuum percolation system and relevant complex systems analysis

NASA Astrophysics Data System (ADS)

Xiao, Di; Wang, Jun

2012-10-01

The continuum percolation system is developed to model a random stock price process in this work. Recent empirical research has demonstrated various statistical features of stock price changes, the financial model aiming at understanding price fluctuations needs to define a mechanism for the formation of the price, in an attempt to reproduce and explain this set of empirical facts. The continuum percolation model is usually referred to as a random coverage process or a Boolean model, the local interaction or influence among traders is constructed by the continuum percolation, and a cluster of continuum percolation is applied to define the cluster of traders sharing the same opinion about the market. We investigate and analyze the statistical behaviors of normalized returns of the price model by some analysis methods, including power-law tail distribution analysis, chaotic behavior analysis and Zipf analysis. Moreover, we consider the daily returns of Shanghai Stock Exchange Composite Index from January 1997 to July 2011, and the comparisons of return behaviors between the actual data and the simulation data are exhibited.

RADIO IMAGING OF THE NGC 2024 FIR 5/6 REGION: A HYPERCOMPACT H II REGION CANDIDATE IN ORION

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

Choi, Minho; Kang, Miju; Lee, Jeong-Eun, E-mail: minho@kasi.re.kr

The NGC 2024 FIR 5/6 region was observed in the 6.9 mm continuum with an angular resolution of about 1.5 arcsec. The 6.9 mm continuum map shows four compact sources, FIR 5w, 5e, 6c, and 6n, as well as an extended structure of the ionization front associated with the optical nebulosity. FIR 6c has a source size of about 0.4 arcsec or 150 AU. The spectral energy distribution (SED) of FIR 6c is peculiar: rising steeply around 6.9 mm and flat around 1 mm. The possibility of a hypercompact H II region is explored. If the millimeter flux of FIRmore » 6c comes from hot ionized gas heated by a single object at the center, the central object may be a B1 star of about 5800 solar luminosities and about 13 solar masses. The 6.9 mm continuum of FIR 6n may be a mixture of free-free emission and dust continuum emission. Archival data show that both FIR 6n and 6c exhibit water maser activity, suggesting the existence of shocked gas around them. The 6.9 mm continuum emission from FIR 5w has a size of about 1.8 arcsec or 760 AU. The SEDs suggest that the 6.9 mm emission of FIR 5w and 5e comes from dust, and the masses of the dense molecular gas are about 0.6 and 0.5 solar masses, respectively.« less

Numerical simulation of freshwater/seawater interaction in a dual-permeability karst system with conduits: the development of discrete-continuum VDFST-CFP model

NASA Astrophysics Data System (ADS)

Xu, Zexuan; Hu, Bill

2016-04-01

Dual-permeability karst aquifers of porous media and conduit networks with significant different hydrological characteristics are widely distributed in the world. Discrete-continuum numerical models, such as MODFLOW-CFP and CFPv2, have been verified as appropriate approaches to simulate groundwater flow and solute transport in numerical modeling of karst hydrogeology. On the other hand, seawater intrusion associated with fresh groundwater resources contamination has been observed and investigated in numbers of coastal aquifers, especially under conditions of sea level rise. Density-dependent numerical models including SEAWAT are able to quantitatively evaluate the seawater/freshwater interaction processes. A numerical model of variable-density flow and solute transport - conduit flow process (VDFST-CFP) is developed to provide a better description of seawater intrusion and submarine groundwater discharge in a coastal karst aquifer with conduits. The coupling discrete-continuum VDFST-CFP model applies Darcy-Weisbach equation to simulate non-laminar groundwater flow in the conduit system in which is conceptualized and discretized as pipes, while Darcy equation is still used in continuum porous media. Density-dependent groundwater flow and solute transport equations with appropriate density terms in both conduit and porous media systems are derived and numerically solved using standard finite difference method with an implicit iteration procedure. Synthetic horizontal and vertical benchmarks are created to validate the newly developed VDFST-CFP model by comparing with other numerical models such as variable density SEAWAT, couplings of constant density groundwater flow and solute transport MODFLOW/MT3DMS and discrete-continuum CFPv2/UMT3D models. VDFST-CFP model improves the simulation of density dependent seawater/freshwater mixing processes and exchanges between conduit and matrix. Continuum numerical models greatly overestimated the flow rate under turbulent flow condition but discrete-continuum models provide more accurate results. Parameters sensitivities analysis indicates that conduit diameter and friction factor, matrix hydraulic conductivity and porosity are important parameters that significantly affect variable-density flow and solute transport simulation. The pros and cons of model assumptions, conceptual simplifications and numerical techniques in VDFST-CFP are discussed. In general, the development of VDFST-CFP model is an innovation in numerical modeling methodology and could be applied to quantitatively evaluate the seawater/freshwater interaction in coastal karst aquifers. Keywords: Discrete-continuum numerical model; Variable density flow and transport; Coastal karst aquifer; Non-laminar flow

Discrimination of poorly exposed lithologies in AVIRIS data

NASA Technical Reports Server (NTRS)

Farrand, William H.; Harsanyi, Joseph C.

1993-01-01

One of the advantages afforded by imaging spectrometers such as AVIRIS is the capability to detect target materials at a sub-pixel scale. This paper presents several examples of the identification of poorly exposed geologic materials - materials which are either subpixel in scale or which, while having some surface expression over several pixels, are partially covered by vegetation or other materials. Sabol et al. (1992) noted that a primary factor in the ability to distinguish sub-pixel targets is the spectral contrast between the target and its surroundings. In most cases, this contrast is best expressed as an absorption feature or features present in the target but absent in the surroundings. Under such circumstances, techniques such as band depth mapping (Clark et al., 1992) are feasible. However, the only difference between a target material and its surroundings is often expressed solely in the continuum. We define the 'continuum' as the reflectance or radiance spanning spectral space between spectral features. Differences in continuum slope and shape can only be determined by reduction techniques which considers the entire spectral range; i.e., techniques such as spectral mixture analysis (Adams et al., 1989) and recently developed techniques which utilize an orthogonal subspace projection operator (Harsanyi, 1993). Two of the three examples considered herein deal with cases where the target material differs from its surroundings only by such a subtle continuum change.

Translational research: understanding the continuum from bench to bedside.

PubMed

Drolet, Brian C; Lorenzi, Nancy M

2011-01-01

The process of translating basic scientific discoveries to clinical applications, and ultimately to public health improvements, has emerged as an important, but difficult, objective in biomedical research. The process is best described as a "translation continuum" because various resources and actions are involved in this progression of knowledge, which advances discoveries from the bench to the bedside. The current model of this continuum focuses primarily on translational research, which is merely one component of the overall translation process. This approach is ineffective. A revised model to address the entire continuum would provide a methodology to identify and describe all translational activities (eg, implementation, adoption translational research, etc) as well their place within the continuum. This manuscript reviews and synthesizes the literature to provide an overview of the current terminology and model for translation. A modification of the existing model is proposed to create a framework called the Biomedical Research Translation Continuum, which defines the translation process and describes the progression of knowledge from laboratory to health gains. This framework clarifies translation for readers who have not followed the evolving and complicated models currently described. Authors and researchers may use the continuum to understand and describe their research better as well as the translational activities within a conceptual framework. Additionally, the framework may increase the advancement of knowledge by refining discussions of translation and allowing more precise identification of barriers to progress. Copyright © 2011 Mosby, Inc. All rights reserved.

Automated isotope identification algorithm using artificial neural networks

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

Kamuda, Mark; Stinnett, Jacob; Sullivan, Clair

There is a need to develop an algorithm that can determine the relative activities of radio-isotopes in a large dataset of low-resolution gamma-ray spectra that contains a mixture of many radio-isotopes. Low-resolution gamma-ray spectra that contain mixtures of radio-isotopes often exhibit feature over-lap, requiring algorithms that can analyze these features when overlap occurs. While machine learning and pattern recognition algorithms have shown promise for the problem of radio-isotope identification, their ability to identify and quantify mixtures of radio-isotopes has not been studied. Because machine learning algorithms use abstract features of the spectrum, such as the shape of overlapping peaks andmore » Compton continuum, they are a natural choice for analyzing radio-isotope mixtures. An artificial neural network (ANN) has be trained to calculate the relative activities of 32 radio-isotopes in a spectrum. Furthermore, the ANN is trained with simulated gamma-ray spectra, allowing easy expansion of the library of target radio-isotopes. In this paper we present our initial algorithms based on an ANN and evaluate them against a series measured and simulated spectra.« less

Automated isotope identification algorithm using artificial neural networks

DOE PAGES

Kamuda, Mark; Stinnett, Jacob; Sullivan, Clair

2017-04-12

There is a need to develop an algorithm that can determine the relative activities of radio-isotopes in a large dataset of low-resolution gamma-ray spectra that contains a mixture of many radio-isotopes. Low-resolution gamma-ray spectra that contain mixtures of radio-isotopes often exhibit feature over-lap, requiring algorithms that can analyze these features when overlap occurs. While machine learning and pattern recognition algorithms have shown promise for the problem of radio-isotope identification, their ability to identify and quantify mixtures of radio-isotopes has not been studied. Because machine learning algorithms use abstract features of the spectrum, such as the shape of overlapping peaks andmore » Compton continuum, they are a natural choice for analyzing radio-isotope mixtures. An artificial neural network (ANN) has be trained to calculate the relative activities of 32 radio-isotopes in a spectrum. Furthermore, the ANN is trained with simulated gamma-ray spectra, allowing easy expansion of the library of target radio-isotopes. In this paper we present our initial algorithms based on an ANN and evaluate them against a series measured and simulated spectra.« less

A Comparison of Coarse-Grained and Continuum Models for Membrane Bending in Lipid Bilayer Fusion Pores

PubMed Central

Yoo, Jejoong; Jackson, Meyer B.; Cui, Qiang

2013-01-01

To establish the validity of continuum mechanics models quantitatively for the analysis of membrane remodeling processes, we compare the shape and energies of the membrane fusion pore predicted by coarse-grained (MARTINI) and continuum mechanics models. The results at these distinct levels of resolution give surprisingly consistent descriptions for the shape of the fusion pore, and the deviation between the continuum and coarse-grained models becomes notable only when the radius of curvature approaches the thickness of a monolayer. Although slow relaxation beyond microseconds is observed in different perturbative simulations, the key structural features (e.g., dimension and shape of the fusion pore near the pore center) are consistent among independent simulations. These observations provide solid support for the use of coarse-grained and continuum models in the analysis of membrane remodeling. The combined coarse-grained and continuum analysis confirms the recent prediction of continuum models that the fusion pore is a metastable structure and that its optimal shape is neither toroidal nor catenoidal. Moreover, our results help reveal a new, to our knowledge, bowing feature in which the bilayers close to the pore axis separate more from one another than those at greater distances from the pore axis; bowing helps reduce the curvature and therefore stabilizes the fusion pore structure. The spread of the bilayer deformations over distances of hundreds of nanometers and the substantial reduction in energy of fusion pore formation provided by this spread indicate that membrane fusion can be enhanced by allowing a larger area of membrane to participate and be deformed. PMID:23442963

Stochastic Ground Water Flow Simulation with a Fracture Zone Continuum Model

USGS Publications Warehouse

Langevin, C.D.

2003-01-01

A method is presented for incorporating the hydraulic effects of vertical fracture zones into two-dimensional cell-based continuum models of ground water flow and particle tracking. High hydraulic conductivity features are used in the model to represent fracture zones. For fracture zones that are not coincident with model rows or columns, an adjustment is required for the hydraulic conductivity value entered into the model cells to compensate for the longer flowpath through the model grid. A similar adjustment is also required for simulated travel times through model cells. A travel time error of less than 8% can occur for particles moving through fractures with certain orientations. The fracture zone continuum model uses stochastically generated fracture zone networks and Monte Carlo analysis to quantify uncertainties with simulated advective travel times. An approach is also presented for converting an equivalent continuum model into a fracture zone continuum model by establishing the contribution of matrix block transmissivity to the bulk transmissivity of the aquifer. The methods are used for a case study in west-central Florida to quantify advective travel times from a potential wetland rehydration site to a municipal supply wellfield. Uncertainties in advective travel times are assumed to result from the presence of vertical fracture zones, commonly observed on aerial photographs as photolineaments.

Mid-course multi-target tracking using continuous representation

NASA Technical Reports Server (NTRS)

Zak, Michail; Toomarian, Nikzad

1991-01-01

The thrust of this paper is to present a new approach to multi-target tracking for the mid-course stage of the Strategic Defense Initiative (SDI). This approach is based upon a continuum representation of a cluster of flying objects. We assume that the velocities of the flying objects can be embedded into a smooth velocity field. This assumption is based upon the impossibility of encounters in a high density cluster between the flying objects. Therefore, the problem is reduced to an identification of a moving continuum based upon consecutive time frame observations. In contradistinction to the previous approaches, here each target is considered as a center of a small continuous neighborhood subjected to a local-affine transformation, and therefore, the target trajectories do not mix. Obviously, their mixture in plane of sensor view is apparent. The approach is illustrated by an example.

Ranges of Applicability for the Continuum-beam Model in the Constitutive Analysis of Carbon Nanotubes: Nanotubes or Nano-beams?

NASA Technical Reports Server (NTRS)

Harik, Vasyl Michael; Bushnell, Dennis M. (Technical Monitor)

2001-01-01

Ranges of validity for the continuum-beam model, the length-scale effects and continuum assumptions are analyzed in the framework of scaling analysis of NT structure. Two coupled criteria for the applicability of the continuum model are presented. Scaling analysis of NT buckling and geometric parameters (e.g., diameter and length) is carried out to determine the key non-dimensional parameters that control the buckling strains and modes of NT buckling. A model applicability map, which represents two classes of NTs, is constructed in the space of non-dimensional parameters. In an analogy with continuum mechanics, a mechanical law of geometric similitude is presented for two classes of beam-like NTs having different geometries. Expressions for the critical buckling loads and strains are tailored for the distinct groups of NTs and compared with the data provided by the molecular dynamics simulations. Implications for molecular dynamics simulations and the NT-based scanning probes are discussed.

Simulation of granular and gas-solid flows using discrete element method

NASA Astrophysics Data System (ADS)

Boyalakuntla, Dhanunjay S.

2003-10-01

In recent years there has been increased research activity in the experimental and numerical study of gas-solid flows. Flows of this type have numerous applications in the energy, pharmaceuticals, and chemicals process industries. Typical applications include pulverized coal combustion, flow and heat transfer in bubbling and circulating fluidized beds, hopper and chute flows, pneumatic transport of pharmaceutical powders and pellets, and many more. The present work addresses the study of gas-solid flows using computational fluid dynamics (CFD) techniques and discrete element simulation methods (DES) combined. Many previous studies of coupled gas-solid flows have been performed assuming the solid phase as a continuum with averaged properties and treating the gas-solid flow as constituting of interpenetrating continua. Instead, in the present work, the gas phase flow is simulated using continuum theory and the solid phase flow is simulated using DES. DES treats each solid particle individually, thus accounting for its dynamics due to particle-particle interactions, particle-wall interactions as well as fluid drag and buoyancy. The present work involves developing efficient DES methods for dense granular flow and coupling this simulation to continuum simulations of the gas phase flow. Simulations have been performed to observe pure granular behavior in vibrating beds. Benchmark cases have been simulated and the results obtained match the published literature. The dimensionless acceleration amplitude and the bed height are the parameters governing bed behavior. Various interesting behaviors such as heaping, round and cusp surface standing waves, as well as kinks, have been observed for different values of the acceleration amplitude for a given bed height. Furthermore, binary granular mixtures (granular mixtures with two particle sizes) in a vibrated bed have also been studied. Gas-solid flow simulations have been performed to study fluidized beds. Benchmark 2D fluidized bed simulations have been performed and the results have been shown to satisfactorily compare with those published in the literature. A comprehensive study of the effect of drag correlations on the simulation of fluidized beds has been performed. It has been found that nearly all the drag correlations studied make similar predictions of global quantities such as the time-dependent pressure drop, bubbling frequency and growth. In conclusion, discrete element simulation has been successfully coupled to continuum gas-phase. Though all the results presented in the thesis are two-dimensional, the present implementation is completely three dimensional and can be used to study 3D fluidized beds to aid in better design and understanding. Other industrially important phenomena like particle coating, coal gasification etc., and applications in emerging areas such as nano-particle/fluid mixtures can also be studied through this type of simulation. (Abstract shortened by UMI.)

A Micro-Mechanism-Based Continuum Corrosion Fatigue Damage Model for Steels

NASA Astrophysics Data System (ADS)

Sun, Bin; Li, Zhaoxia

2018-05-01

A micro-mechanism-based corrosion fatigue damage model is developed for studying the high-cycle corrosion fatigue of steel from multi-scale viewpoint. The developed physical corrosion fatigue damage model establishes micro-macro relationships between macroscopic continuum damage evolution and collective evolution behavior of microscopic pits and cracks, which can be used to describe the multi-scale corrosion fatigue process of steel. As a case study, the model is used to predict continuum damage evolution and number density of the corrosion pit and short crack of steel component in 5% NaCl water under constant stress amplitude at 20 kHz, and the numerical results are compared with experimental results. It shows that the model is effective and can be used to evaluate the continuum macroscopic corrosion fatigue damage and study microscopic corrosion fatigue mechanisms of steel.

A Micro-Mechanism-Based Continuum Corrosion Fatigue Damage Model for Steels

NASA Astrophysics Data System (ADS)

Sun, Bin; Li, Zhaoxia

2018-04-01

A micro-mechanism-based corrosion fatigue damage model is developed for studying the high-cycle corrosion fatigue of steel from multi-scale viewpoint. The developed physical corrosion fatigue damage model establishes micro-macro relationships between macroscopic continuum damage evolution and collective evolution behavior of microscopic pits and cracks, which can be used to describe the multi-scale corrosion fatigue process of steel. As a case study, the model is used to predict continuum damage evolution and number density of the corrosion pit and short crack of steel component in 5% NaCl water under constant stress amplitude at 20 kHz, and the numerical results are compared with experimental results. It shows that the model is effective and can be used to evaluate the continuum macroscopic corrosion fatigue damage and study microscopic corrosion fatigue mechanisms of steel.

Micropolar continuum modelling of bi-dimensional tetrachiral lattices

PubMed Central

Chen, Y.; Liu, X. N.; Hu, G. K.; Sun, Q. P.; Zheng, Q. S.

2014-01-01

The in-plane behaviour of tetrachiral lattices should be characterized by bi-dimensional orthotropic material owing to the existence of two orthogonal axes of rotational symmetry. Moreover, the constitutive model must also represent the chirality inherent in the lattices. To this end, a bi-dimensional orthotropic chiral micropolar model is developed based on the theory of irreducible orthogonal tensor decomposition. The obtained constitutive tensors display a hierarchy structure depending on the symmetry of the underlying microstructure. Eight additional material constants, in addition to five for the hemitropic case, are introduced to characterize the anisotropy under Z2 invariance. The developed continuum model is then applied to a tetrachiral lattice, and the material constants of the continuum model are analytically derived by a homogenization process. By comparing with numerical simulations for the discrete lattice, it is found that the proposed continuum model can correctly characterize the static and wave properties of the tetrachiral lattice. PMID:24808754

A continuum model for pressure-flow relationship in human pulmonary circulation.

PubMed

Huang, Wei; Zhou, Qinlian; Gao, Jian; Yen, R T

2011-06-01

A continuum model was introduced to analyze the pressure-flow relationship for steady flow in human pulmonary circulation. The continuum approach was based on the principles of continuum mechanics in conjunction with detailed measurement of vascular geometry, vascular elasticity and blood rheology. The pulmonary arteries and veins were considered as elastic tubes and the "fifth-power law" was used to describe the pressure-flow relationship. For pulmonary capillaries, the "sheet-flow" theory was employed and the pressure-flow relationship was represented by the "fourth-power law". In this paper, the pressure-flow relationship for the whole pulmonary circulation and the longitudinal pressure distribution along the streamlines were studied. Our computed data showed general agreement with the experimental data for the normal subjects and the patients with mitral stenosis and chronic bronchitis in the literature. In conclusion, our continuum model can be used to predict the changes of steady flow in human pulmonary circulation.

Dynamical discrete/continuum linear response shells theory of solvation: convergence test for NH4+ and OH- ions in water solution using DFT and DFTB methods.

PubMed

de Lima, Guilherme Ferreira; Duarte, Hélio Anderson; Pliego, Josefredo R

2010-12-09

A new dynamical discrete/continuum solvation model was tested for NH(4)(+) and OH(-) ions in water solvent. The method is similar to continuum solvation models in a sense that the linear response approximation is used. However, different from pure continuum models, explicit solvent molecules are included in the inner shell, which allows adequate treatment of specific solute-solvent interactions present in the first solvation shell, the main drawback of continuum models. Molecular dynamics calculations coupled with SCC-DFTB method are used to generate the configurations of the solute in a box with 64 water molecules, while the interaction energies are calculated at the DFT level. We have tested the convergence of the method using a variable number of explicit water molecules and it was found that even a small number of waters (as low as 14) are able to produce converged values. Our results also point out that the Born model, often used for long-range correction, is not reliable and our method should be applied for more accurate calculations.

Mathematics for understanding disease.

PubMed

Bies, R R; Gastonguay, M R; Schwartz, S L

2008-06-01

The application of mathematical models to reflect the organization and activity of biological systems can be viewed as a continuum of purpose. The far left of the continuum is solely the prediction of biological parameter values, wherein an understanding of the underlying biological processes is irrelevant to the purpose. At the far right of the continuum are mathematical models, the purposes of which are a precise understanding of those biological processes. No models in present use fall at either end of the continuum. Without question, however, the emphasis in regards to purpose has been on prediction, e.g., clinical trial simulation and empirical disease progression modeling. Clearly the model that ultimately incorporates a universal understanding of biological organization will also precisely predict biological events, giving the continuum the logical form of a tautology. Currently that goal lies at an immeasurable distance. Nonetheless, the motive here is to urge movement in the direction of that goal. The distance traveled toward understanding naturally depends upon the nature of the scientific question posed with respect to comprehending and/or predicting a particular disease process. A move toward mathematical models implies a move away from static empirical modeling and toward models that focus on systems biology, wherein modeling entails the systematic study of the complex pattern of organization inherent in biological systems.

Moving Contact Lines: Linking Molecular Dynamics and Continuum-Scale Modeling.

PubMed

Smith, Edward R; Theodorakis, Panagiotis E; Craster, Richard V; Matar, Omar K

2018-05-17

Despite decades of research, the modeling of moving contact lines has remained a formidable challenge in fluid dynamics whose resolution will impact numerous industrial, biological, and daily life applications. On the one hand, molecular dynamics (MD) simulation has the ability to provide unique insight into the microscopic details that determine the dynamic behavior of the contact line, which is not possible with either continuum-scale simulations or experiments. On the other hand, continuum-based models provide a link to the macroscopic description of the system. In this Feature Article, we explore the complex range of physical factors, including the presence of surfactants, which governs the contact line motion through MD simulations. We also discuss links between continuum- and molecular-scale modeling and highlight the opportunities for future developments in this area.

Solar radio continuum storms and a breathing magnetic field model

NASA Technical Reports Server (NTRS)

1975-01-01

Radio noise continuum emissions observed in metric and decametric wave frequencies are, in general, associated with actively varying sunspot groups accompanied by the S-component of microwave radio emissions. These continuum emission sources, often called type I storm sources, are often associated with type III burst storm activity from metric to hectometric wave frequencies. This storm activity is, therefore, closely connected with the development of these continuum emission sources. It is shown that the S-component emission in microwave frequencies generally precedes, by several days, the emission of these noise continuum storms of lower frequencies. In order for these storms to develop, the growth of sunspot groups into complex types is very important in addition to the increase of the average magnetic field intensity and area of these groups. After giving a review on the theory of these noise continuum storm emissions, a model is briefly considered to explain the relation of the emissions to the storms.

Ensuring congruency in multiscale modeling: towards linking agent based and continuum biomechanical models of arterial adaptation.

PubMed

Hayenga, Heather N; Thorne, Bryan C; Peirce, Shayn M; Humphrey, Jay D

2011-11-01

There is a need to develop multiscale models of vascular adaptations to understand tissue-level manifestations of cellular level mechanisms. Continuum-based biomechanical models are well suited for relating blood pressures and flows to stress-mediated changes in geometry and properties, but less so for describing underlying mechanobiological processes. Discrete stochastic agent-based models are well suited for representing biological processes at a cellular level, but not for describing tissue-level mechanical changes. We present here a conceptually new approach to facilitate the coupling of continuum and agent-based models. Because of ubiquitous limitations in both the tissue- and cell-level data from which one derives constitutive relations for continuum models and rule-sets for agent-based models, we suggest that model verification should enforce congruency across scales. That is, multiscale model parameters initially determined from data sets representing different scales should be refined, when possible, to ensure that common outputs are consistent. Potential advantages of this approach are illustrated by comparing simulated aortic responses to a sustained increase in blood pressure predicted by continuum and agent-based models both before and after instituting a genetic algorithm to refine 16 objectively bounded model parameters. We show that congruency-based parameter refinement not only yielded increased consistency across scales, it also yielded predictions that are closer to in vivo observations.

Models of collective cell spreading with variable cell aspect ratio: a motivation for degenerate diffusion models.

PubMed

Simpson, Matthew J; Baker, Ruth E; McCue, Scott W

2011-02-01

Continuum diffusion models are often used to represent the collective motion of cell populations. Most previous studies have simply used linear diffusion to represent collective cell spreading, while others found that degenerate nonlinear diffusion provides a better match to experimental cell density profiles. In the cell modeling literature there is no guidance available with regard to which approach is more appropriate for representing the spreading of cell populations. Furthermore, there is no knowledge of particular experimental measurements that can be made to distinguish between situations where these two models are appropriate. Here we provide a link between individual-based and continuum models using a multiscale approach in which we analyze the collective motion of a population of interacting agents in a generalized lattice-based exclusion process. For round agents that occupy a single lattice site, we find that the relevant continuum description of the system is a linear diffusion equation, whereas for elongated rod-shaped agents that occupy L adjacent lattice sites we find that the relevant continuum description is connected to the porous media equation (PME). The exponent in the nonlinear diffusivity function is related to the aspect ratio of the agents. Our work provides a physical connection between modeling collective cell spreading and the use of either the linear diffusion equation or the PME to represent cell density profiles. Results suggest that when using continuum models to represent cell population spreading, we should take care to account for variations in the cell aspect ratio because different aspect ratios lead to different continuum models.

Reply to "Comment on 'Hydrodynamics of fractal continuum flow' and 'Map of fluid flow in fractal porous medium into fractal continuum flow'".

PubMed

Balankin, Alexander S; Elizarraraz, Benjamin Espinoza

2013-11-01

The aim of this Reply is to elucidate the difference between the fractal continuum models used in the preceding Comment and the models of fractal continuum flow which were put forward in our previous articles [Phys. Rev. E 85, 025302(R) (2012); 85, 056314 (2012)]. In this way, some drawbacks of the former models are highlighted. Specifically, inconsistencies in the definitions of the fractal derivative, the Jacobian of transformation, the displacement vector, and angular momentum are revealed. The proper forms of the Reynolds' transport theorem and angular momentum principle for the fractal continuum are reaffirmed in a more illustrative manner. Consequently, we emphasize that in the absence of any internal angular momentum, body couples, and couple stresses, the Cauchy stress tensor in the fractal continuum should be symmetric. Furthermore, we stress that the approach based on the Cartesian product measured and used in the preceding Comment cannot be employed to study the path-connected fractals, such as a flow in a fractally permeable medium. Thus, all statements of our previous works remain unchallenged.

Time-Resolved Properties and Global Trends in dMe Flares from Simultaneous Photometry and Spectra

NASA Astrophysics Data System (ADS)

Kowalski, Adam F.

We present a homogeneous survey of near-ultraviolet (NUV) /optical line and continuum emission during twenty M dwarf flares with simultaneous, high cadence photometry and spectra. These data were obtained to study the white-light continuum components to the blue and red of the Balmer jump to break the degeneracy with fitting emission mechanisms to broadband colors and to provide constraints for radiative-hydrodynamic flare models that seek to reproduce the white-light flare emission. The main results from the continuum analysis are the following: 1) the detection of Balmer continuum (in emission) that is present during all flares, with a wide range of relative contribution to the continuum flux in the NUV; 2) a blue continuum at the peak of the photometry that is linear with wavelength from λ = 4000 - 4800Å, matched by the spectral shape of hot, blackbody emission with typical temperatures of 10 000 - 12 000 K; 3) a redder continuum apparent at wavelengths longer than Hβ; this continuum becomes relatively more important to the energy budget during the late gradual phase. The hot blackbody component and redder continuum component (which we call "the conundruum") have been detected in previous UBVR colorimetry studies of flares. With spectra, one can compare the properties and detailed timings of all three components. Using time-resolved spectra during the rise phase of three flares, we calculate the speed of an expanding flare region assuming a simple geometry; the speeds are found to be ~5- 10 km s-1 and 50 - 120 km s -1, which are strikingly consistent with the speeds at which two-ribbon flares develop on the Sun. The main results from the emission line analysis are 1) the presentation of the "time-decrement", a relation between the timescales of the Balmer series; 2) a Neupert-like relation between Ca \\pcy K and the blackbody continuum, and 3) the detection of absorption wings in the Hydrogen Balmer lines during times of peak continuum emission, indicative of hot-star spectra forming during the flare. A byproduct of this study is a new method for deriving absolute fluxes during M dwarf flare observations obtained from narrow-slit spectra or during variable weather conditions. This technique allows us to analyze the spectra and photometry independently of one another, in order to connect the spectral properties to the rise, peak, and decay phases of broadband light curve morphology. We classify the light curve morphology according to an "impulsiveness index" and find that the fast (impulsive) flares have less Balmer continuum at peak emission than the slow (gradual) flares. In the gradual phase, the energy budget of the flare spectrum during almost all flares has a larger contribution from the Hydrogen Balmer component than in the impulsive phase, suggesting that the heating and cooling processes evolve over the course of a flare. We find that, in general, the evolution of the hot blackbody is rapid, and that the blackbody temperature decreases to ~8000 K in the gradual phase. The Balmer continuum evolves more slowly than the blackbody ¨C similar to the higher order Balmer lines but faster than the lower order Balmer lines. The height of the Balmer jump increases during the gradual decay phase. We model the Balmer continuum emission using the RHD F11 model spectrum from Allred et al. (2006), but we discuss several important systematic uncertainties in relating the apparent amount of Balmer continuum to a given RHD beam model. Good fits to the shape of the RHD F11 model spectrum are not obtained at peak times, in contrast to the gradual phase. We model the blackbody component using model hot star atmospheres from Castelli & Kurucz (2004) in order to account for the effects of flux redistribution in the flare atmosphere. This modeling is motivated by observations during a secondary flare in the decay phase of a megaflare, when the newly formed flare spectrum resembled that of Vega with the Balmer continuum and lines in absorption. We model this continuum phenomenologically with the RH code using hot spots placed at high column mass in the M dwarf quiescent atmosphere; a superposition of hot spot models and the RHD model are used to explain the anti-correlation in the apparent amount of Balmer continuum in emission and the U-band light curve. We attempt to reproduce the blackbody component in self-consistent 1D radiative hydrodynamic flare models using the RADYN code. We simulate the flare using a solar-type nonthermal electron beam heating function with a total energy flux of 1012 ergs cm-2 s-1 (F12) for a duration of 5 seconds and a subsequent gradual phase. Although there is a larger amount of NUV backwarming at log mc/(1g cm-2)~0 than in the F11 model, the resulting flare continuum shape is similar to the F11 model spectrum with a larger Balmer jump and a much redder spectral shape than is seen in the observations. We do not find evidence of white-light emitting chromospheric condensations, in contrast to the previous F12 model of Livshits et al. (1981). We discuss future avenues for RHD modeling in order to produce a hot blackbody component, including the treatment of nonthermal protons in M dwarf flares.

THE BINARY BLACK HOLE MODEL FOR MRK 231 BITES THE DUST

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

Leighly, Karen M.; Terndrup, Donald M.; Gallagher, Sarah C.

2016-09-20

Mrk 231 is a nearby quasar with an unusually red near-UV-to-optical continuum, generally explained as heavy reddening by dust. Yan et al. proposed that Mrk 231 is a milliparsec black hole binary with little intrinsic reddening. We show that if the observed FUV continuum is intrinsic, as assumed by Yan et al., it fails by a factor of about 100 in powering the observed strength of the near-infrared emission lines and the thermal near and mid-infrared continuum. In contrast, the line and continuum strengths are typical for a reddened AGN spectral energy distribution (SED). We find that the He i*/Pmore » β ratio is sensitive to the SED for a one-zone model. If this sensitivity is maintained in general broadline region models, then this ratio may prove a useful diagnostic for heavily reddened quasars. Analysis of archival Hubble Space Telescope STIS and Faint Object Camera data revealed evidence that the far-UV continuum emission is resolved on size scales of ∼40 pc. The lack of broad absorption lines in the far-UV continuum might be explained if it were not coincident with the central engine. One possibility is that it is the central engine continuum reflected from the receding wind on the far side of the quasar.« less

Multiscale volatility duration characteristics on financial multi-continuum percolation dynamics

NASA Astrophysics Data System (ADS)

Wang, Min; Wang, Jun

A random stock price model based on the multi-continuum percolation system is developed to investigate the nonlinear dynamics of stock price volatility duration, in an attempt to explain various statistical facts found in financial data, and have a deeper understanding of mechanisms in the financial market. The continuum percolation system is usually referred to be a random coverage process or a Boolean model, it is a member of a class of statistical physics systems. In this paper, the multi-continuum percolation (with different values of radius) is employed to model and reproduce the dispersal of information among the investors. To testify the rationality of the proposed model, the nonlinear analyses of return volatility duration series are preformed by multifractal detrending moving average analysis and Zipf analysis. The comparison empirical results indicate the similar nonlinear behaviors for the proposed model and the actual Chinese stock market.

Bipotential continuum models for granular mechanics

NASA Astrophysics Data System (ADS)

Goddard, Joe

2014-03-01

Most currently popular continuum models for granular media are special cases of a generalized Maxwell fluid model, which describes the evolution of stress and internal variables such as granular particle fraction and fabric,in terms of imposed strain rate. It is shown how such models can be obtained from two scalar potentials, a standard elastic free energy and a ``dissipation potential'' given rigorously by the mathematical theory of Edelen. This allows for a relatively easy derivation of properly invariant continuum models for granular media and fluid-particle suspensions within a thermodynamically consistent framework. The resulting continuum models encompass all the prominent regimes of granular flow, ranging from the quasi-static to rapidly sheared, and are readily extended to include higher-gradient or Cosserat effects. Models involving stress diffusion, such as that proposed recently by Kamrin and Koval (PRL 108 178301), provide an alternative approach that is mentioned in passing. This paper provides a brief overview of a forthcoming review articles by the speaker (The Princeton Companion to Applied Mathematics, and Appl. Mech. Rev.,in the press, 2013).

Improvements in continuum modeling for biomolecular systems

NASA Astrophysics Data System (ADS)

Yu, Qiao; Ben-Zhuo, Lu

2016-01-01

Modeling of biomolecular systems plays an essential role in understanding biological processes, such as ionic flow across channels, protein modification or interaction, and cell signaling. The continuum model described by the Poisson- Boltzmann (PB)/Poisson-Nernst-Planck (PNP) equations has made great contributions towards simulation of these processes. However, the model has shortcomings in its commonly used form and cannot capture (or cannot accurately capture) some important physical properties of the biological systems. Considerable efforts have been made to improve the continuum model to account for discrete particle interactions and to make progress in numerical methods to provide accurate and efficient simulations. This review will summarize recent main improvements in continuum modeling for biomolecular systems, with focus on the size-modified models, the coupling of the classical density functional theory and the PNP equations, the coupling of polar and nonpolar interactions, and numerical progress. Project supported by the National Natural Science Foundation of China (Grant No. 91230106) and the Chinese Academy of Sciences Program for Cross & Cooperative Team of the Science & Technology Innovation.

Competition in high dimensional spaces using a sparse approximation of neural fields.

PubMed

Quinton, Jean-Charles; Girau, Bernard; Lefort, Mathieu

2011-01-01

The Continuum Neural Field Theory implements competition within topologically organized neural networks with lateral inhibitory connections. However, due to the polynomial complexity of matrix-based implementations, updating dense representations of the activity becomes computationally intractable when an adaptive resolution or an arbitrary number of input dimensions is required. This paper proposes an alternative to self-organizing maps with a sparse implementation based on Gaussian mixture models, promoting a trade-off in redundancy for higher computational efficiency and alleviating constraints on the underlying substrate.This version reproduces the emergent attentional properties of the original equations, by directly applying them within a continuous approximation of a high dimensional neural field. The model is compatible with preprocessed sensory flows but can also be interfaced with artificial systems. This is particularly important for sensorimotor systems, where decisions and motor actions must be taken and updated in real-time. Preliminary tests are performed on a reactive color tracking application, using spatially distributed color features.

A multiphase model for tissue construct growth in a perfusion bioreactor.

PubMed

O'Dea, R D; Waters, S L; Byrne, H M

2010-06-01

The growth of a cell population within a rigid porous scaffold in a perfusion bioreactor is studied, using a three-phase continuum model of the type presented by Lemon et al. (2006, Multiphase modelling of tissue growth using the theory of mixtures. J. Math. Biol., 52, 571-594) to represent the cell population (and attendant extracellular matrix), culture medium and porous scaffold. The bioreactor system is modelled as a 2D channel containing the cell-seeded rigid porous scaffold (tissue construct) which is perfused with culture medium. The study concentrates on (i) the cell-cell and cell-scaffold interactions and (ii) the impact of mechanotransduction mechanisms on construct composition. A numerical and analytical analysis of the model equations is presented and, depending upon the relative importance of cell aggregation and repulsion, markedly different cell movement is revealed. Additionally, mechanotransduction effects due to cell density, pressure and shear stress-mediated tissue growth are shown to generate qualitative differences in the composition of the resulting construct. The results of our simulations indicate that this model formulation (in conjunction with appropriate experimental data) has the potential to provide a means of identifying the dominant regulatory stimuli in a cell population.

A note on the discrete approach for generalized continuum models

NASA Astrophysics Data System (ADS)

Kalampakas, Antonios; Aifantis, Elias C.

2014-12-01

Generalized continuum theories for materials and processes have been introduced in order to account in a phenomenological manner for microstructural effects. Their drawback mainly rests in the determination of the extra phenomenological coefficients through experiments and simulations. It is shown here that a graphical representation of the local topology describing deformation models can be used to deduce restrictions on the phenomenological coefficients of the gradient elasticity continuum theories.

Geometry of the Gene Expression Space of Individual Cells

PubMed Central

Korem, Yael; Szekely, Pablo; Hart, Yuval; Sheftel, Hila; Hausser, Jean; Mayo, Avi; Rothenberg, Michael E.; Kalisky, Tomer; Alon, Uri

2015-01-01

There is a revolution in the ability to analyze gene expression of single cells in a tissue. To understand this data we must comprehend how cells are distributed in a high-dimensional gene expression space. One open question is whether cell types form discrete clusters or whether gene expression forms a continuum of states. If such a continuum exists, what is its geometry? Recent theory on evolutionary trade-offs suggests that cells that need to perform multiple tasks are arranged in a polygon or polyhedron (line, triangle, tetrahedron and so on, generally called polytopes) in gene expression space, whose vertices are the expression profiles optimal for each task. Here, we analyze single-cell data from human and mouse tissues profiled using a variety of single-cell technologies. We fit the data to shapes with different numbers of vertices, compute their statistical significance, and infer their tasks. We find cases in which single cells fill out a continuum of expression states within a polyhedron. This occurs in intestinal progenitor cells, which fill out a tetrahedron in gene expression space. The four vertices of this tetrahedron are each enriched with genes for a specific task related to stemness and early differentiation. A polyhedral continuum of states is also found in spleen dendritic cells, known to perform multiple immune tasks: cells fill out a tetrahedron whose vertices correspond to key tasks related to maturation, pathogen sensing and communication with lymphocytes. A mixture of continuum-like distributions and discrete clusters is found in other cell types, including bone marrow and differentiated intestinal crypt cells. This approach can be used to understand the geometry and biological tasks of a wide range of single-cell datasets. The present results suggest that the concept of cell type may be expanded. In addition to discreet clusters in gene-expression space, we suggest a new possibility: a continuum of states within a polyhedron, in which the vertices represent specialists at key tasks. PMID:26161936

Modified Continuum Mechanics Modeling on Size-Dependent Properties of Piezoelectric Nanomaterials: A Review

PubMed Central

Yan, Zhi; Jiang, Liying

2017-01-01

Piezoelectric nanomaterials (PNs) are attractive for applications including sensing, actuating, energy harvesting, among others in nano-electro-mechanical-systems (NEMS) because of their excellent electromechanical coupling, mechanical and physical properties. However, the properties of PNs do not coincide with their bulk counterparts and depend on the particular size. A large amount of efforts have been devoted to studying the size-dependent properties of PNs by using experimental characterization, atomistic simulation and continuum mechanics modeling with the consideration of the scale features of the nanomaterials. This paper reviews the recent progresses and achievements in the research on the continuum mechanics modeling of the size-dependent mechanical and physical properties of PNs. We start from the fundamentals of the modified continuum mechanics models for PNs, including the theories of surface piezoelectricity, flexoelectricity and non-local piezoelectricity, with the introduction of the modified piezoelectric beam and plate models particularly for nanostructured piezoelectric materials with certain configurations. Then, we give a review on the investigation of the size-dependent properties of PNs by using the modified continuum mechanics models, such as the electromechanical coupling, bending, vibration, buckling, wave propagation and dynamic characteristics. Finally, analytical modeling and analysis of nanoscale actuators and energy harvesters based on piezoelectric nanostructures are presented. PMID:28336861

Modified Continuum Mechanics Modeling on Size-Dependent Properties of Piezoelectric Nanomaterials: A Review.

PubMed

Yan, Zhi; Jiang, Liying

2017-01-26

Piezoelectric nanomaterials (PNs) are attractive for applications including sensing, actuating, energy harvesting, among others in nano-electro-mechanical-systems (NEMS) because of their excellent electromechanical coupling, mechanical and physical properties. However, the properties of PNs do not coincide with their bulk counterparts and depend on the particular size. A large amount of efforts have been devoted to studying the size-dependent properties of PNs by using experimental characterization, atomistic simulation and continuum mechanics modeling with the consideration of the scale features of the nanomaterials. This paper reviews the recent progresses and achievements in the research on the continuum mechanics modeling of the size-dependent mechanical and physical properties of PNs. We start from the fundamentals of the modified continuum mechanics models for PNs, including the theories of surface piezoelectricity, flexoelectricity and non-local piezoelectricity, with the introduction of the modified piezoelectric beam and plate models particularly for nanostructured piezoelectric materials with certain configurations. Then, we give a review on the investigation of the size-dependent properties of PNs by using the modified continuum mechanics models, such as the electromechanical coupling, bending, vibration, buckling, wave propagation and dynamic characteristics. Finally, analytical modeling and analysis of nanoscale actuators and energy harvesters based on piezoelectric nanostructures are presented.

Peridynamics with LAMMPS : a user guide.

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

Lehoucq, Richard B.; Silling, Stewart Andrew; Seleson, Pablo

Peridynamics is a nonlocal extension of classical continuum mechanics. The discrete peridynamic model has the same computational structure as a molecular dynamics model. This document provides a brief overview of the peridynamic model of a continuum, then discusses how the peridynamic model is discretized within LAMMPS. An example problem is also included.

Influence of the chlorine concentration on the radiation efficiency of a XeCl exciplex lamp

NASA Astrophysics Data System (ADS)

Avtaeva, S. V.; Sosnin, E. A.; Saghi, B.; Panarin, V. A.; Rahmani, B.

2013-09-01

The influence of the chlorine concentration on the radiation efficiency of coaxial exciplex lamps (excilamps) excited by a dielectric barrier discharge (DBD) in binary Xe-Cl2 mixtures at pressures of 240-250 Torr is investigated experimentally and theoretically. The experiments were carried out at Cl2 concentrations in the range of 0.01-1%. The DBD characteristics were calculated in the framework of a one-dimensional hydrodynamic model at Cl2 concentrations in the range of 0.1-5%. It is found that the radiation intensities of the emission bands of Xe*2(172 nm) and XeCl* (308 nm) are comparable when the chlorine concentration in the mixture is in the range of 0.01-0.1%. In this case, in the mixture, the radiation intensity of the Xe*2 molecule rapidly decreases with increasing Cl2 concentration and, at a chlorine concentration of ≥0.2%, the radiation of the B → X band of XeCl* molecules with a peak at 308 nm dominates in the discharge radiation. The radiation efficiency of this band reaches its maximum value at chlorine concentrations in the range of 0.4-0.5%. The calculated efficiencies of DBD radiation exceed those obtained experimentally. This is due to limitations of the one-dimensional model, which assumes the discharge to be uniform in the transverse direction, whereas the actual excilamp discharge is highly inhomogeneous. The influence of the chlorine concentration on the properties of the DBD plasma in binary Xe-Cl2 mixtures is studied numerically. It is shown that an increase in the Cl2 concentration in the mixture leads to the attachment of electrons to chlorine atoms and a decrease in the electron density and discharge conductivity. As a result, the electric field and the voltage drop across the discharge gap increase, which, in turn, leads to an increase in the average electron energy and the probability of dissociation of Cl2 molecules and ionization of Xe atoms and Cl2 molecules. The total energy deposited in the discharge rises with increasing chlorine concentration due to an increase in the power spent on the heating of positive and negative ions. The power dissipated by electrons decreases with increasing chlorine concentration in the working mixture. Recommendations on the choice of the chlorine content in the mixture for reducing the intensity of VUV radiation of the second continuum of the Xe*2 excimer without a substantial decrease in the excilamp efficiency are formulated.

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

Avtaeva, S. V., E-mail: s_avtaeva@mail.ru; Sosnin, E. A.; Saghi, B.

The influence of the chlorine concentration on the radiation efficiency of coaxial exciplex lamps (excilamps) excited by a dielectric barrier discharge (DBD) in binary Xe-Cl{sub 2} mixtures at pressures of 240–250 Torr is investigated experimentally and theoretically. The experiments were carried out at Cl{sub 2} concentrations in the range of 0.01–1%. The DBD characteristics were calculated in the framework of a one-dimensional hydrodynamic model at Cl{sub 2} concentrations in the range of 0.1–5%. It is found that the radiation intensities of the emission bands of Xe*{sub 2}(172 nm) and XeCl* (308 nm) are comparable when the chlorine concentration in themore » mixture is in the range of 0.01–0.1%. In this case, in the mixture, the radiation intensity of the Xe*{sub 2} molecule rapidly decreases with increasing Cl{sub 2} concentration and, at a chlorine concentration of ≥0.2%, the radiation of the B → X band of XeCl* molecules with a peak at 308 nm dominates in the discharge radiation. The radiation efficiency of this band reaches its maximum value at chlorine concentrations in the range of 0.4–0.5%. The calculated efficiencies of DBD radiation exceed those obtained experimentally. This is due to limitations of the one-dimensional model, which assumes the discharge to be uniform in the transverse direction, whereas the actual excilamp discharge is highly inhomogeneous. The influence of the chlorine concentration on the properties of the DBD plasma in binary Xe-Cl{sub 2} mixtures is studied numerically. It is shown that an increase in the Cl{sub 2} concentration in the mixture leads to the attachment of electrons to chlorine atoms and a decrease in the electron density and discharge conductivity. As a result, the electric field and the voltage drop across the discharge gap increase, which, in turn, leads to an increase in the average electron energy and the probability of dissociation of Cl{sub 2} molecules and ionization of Xe atoms and Cl{sub 2} molecules. The total energy deposited in the discharge rises with increasing chlorine concentration due to an increase in the power spent on the heating of positive and negative ions. The power dissipated by electrons decreases with increasing chlorine concentration in the working mixture. Recommendations on the choice of the chlorine content in the mixture for reducing the intensity of VUV radiation of the second continuum of the Xe*{sub 2} excimer without a substantial decrease in the excilamp efficiency are formulated.« less

Outdoor Program Models: Placing Cooperative Adventure and Adventure Education Models on the Continuum.

ERIC Educational Resources Information Center

Guthrie, Steven P.

In two articles on outdoor programming models, Watters distinguished four models on a continuum ranging from the common adventure model, with minimal organizational structure and leadership control, to the guide service model, in which leaders are autocratic and trips are highly structured. Club programs and instructional programs were in between,…

Simulation and theory of spontaneous TAE frequency sweeping

NASA Astrophysics Data System (ADS)

Wang, Ge; Berk, H. L.

2012-09-01

A simulation model, based on the linear tip model of Rosenbluth, Berk and Van Dam (RBV), is developed to study frequency sweeping of toroidal Alfvén eigenmodes (TAEs). The time response of the background wave in the RBV model is given by a Volterra integral equation. This model captures the properties of TAE waves both in the gap and in the continuum. The simulation shows that phase space structures form spontaneously at frequencies close to the linearly predicted frequency, due to resonant particle-wave interactions and background dissipation. The frequency sweeping signals are found to chirp towards the upper and lower continua. However, the chirping signals penetrate only the lower continuum, whereupon the frequency chirps and mode amplitude increases in synchronism to produce an explosive solution. An adiabatic theory describing the evolution of a chirping signal is developed which replicates the chirping dynamics of the simulation in the lower continuum. This theory predicts that a decaying chirping signal will terminate at the upper continuum though in the numerical simulation the hole disintegrates before the upper continuum is reached.

Spin waves, vortices, fermions, and duality in the Ising and Baxter models

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

Ogilvie, M.C.

1981-10-15

Field-theoretic methods are applied to a number of two-dimensional lattice models with Abelian symmetry groups. It is shown, using a vortex+spin-wave decomposition, that the Z/sub p/-Villain models are related to a class of continuum field theories with analogous duality properties. Fermion operators for these field theories are discussed. In the case of the Ising model, the vortices and spin-waves conspire to produce a free, massive Majorana field theory in the continuum limit. The continuum limit of the Baxter model is also studied, and the recent results of Kadanoff and Brown are rederived and extended.

CMDS9: Continuum Mechanics and Discrete Systems 9, Istanbul Technical University, Macka. Abstracts.

DTIC Science & Technology

1998-07-01

that can only be achieved via cooperative behavior of the cells. It can be viewed as the action of a singular feedback between the micro -level (the...optimal micro -geometries of multicomponent mixtures. Also, we discuss dynamics of a transition in natural unstable systems that leads to a micro ...failure process. This occurs once the impact load reaches a critical threshold level and results in a collection of oriented matrix micro -cracks

Modeling of Continuum Manipulators Using Pythagorean Hodograph Curves.

PubMed

Singh, Inderjeet; Amara, Yacine; Melingui, Achille; Mani Pathak, Pushparaj; Merzouki, Rochdi

2018-05-10

Research on continuum manipulators is increasingly developing in the context of bionic robotics because of their many advantages over conventional rigid manipulators. Due to their soft structure, they have inherent flexibility, which makes it a huge challenge to control them with high performances. Before elaborating a control strategy of such robots, it is essential to reconstruct first the behavior of the robot through development of an approximate behavioral model. This can be kinematic or dynamic depending on the conditions of operation of the robot itself. Kinematically, two types of modeling methods exist to describe the robot behavior; quantitative methods describe a model-based method, and qualitative methods describe a learning-based method. In kinematic modeling of continuum manipulator, the assumption of constant curvature is often considered to simplify the model formulation. In this work, a quantitative modeling method is proposed, based on the Pythagorean hodograph (PH) curves. The aim is to obtain a three-dimensional reconstruction of the shape of the continuum manipulator with variable curvature, allowing the calculation of its inverse kinematic model (IKM). It is noticed that the performances of the PH-based kinematic modeling of continuum manipulators are considerable regarding position accuracy, shape reconstruction, and time/cost of the model calculation, than other kinematic modeling methods, for two cases: free load manipulation and variable load manipulation. This modeling method is applied to the compact bionic handling assistant (CBHA) manipulator for validation. The results are compared with other IKMs developed in case of CBHA manipulator.

On the physically based modeling of surface tension and moving contact lines with dynamic contact angles on the continuum scale

NASA Astrophysics Data System (ADS)

Huber, M.; Keller, F.; Säckel, W.; Hirschler, M.; Kunz, P.; Hassanizadeh, S. M.; Nieken, U.

2016-04-01

The description of wetting phenomena is a challenging problem on every considerable length-scale. The behavior of interfaces and contact lines on the continuum scale is caused by intermolecular interactions like the Van der Waals forces. Therefore, to describe surface tension and the resulting dynamics of interfaces and contact lines on the continuum scale, appropriate formulations must be developed. While the Continuum Surface Force (CSF) model is well-engineered for the description of interfaces, there is still a lack of treatment of contact lines, which are defined by the intersection of an ending fluid interface and a solid boundary surface. In our approach we use a balance equation for the contact line and extend the Navier-Stokes equations in analogy to the extension of a two-phase interface in the CSF model. Since this model depicts a physically motivated approach on the continuum scale, no fitting parameters are introduced and the deterministic description leads to a dynamical evolution of the system. As verification of our theory, we show a Smoothed Particle Hydrodynamics (SPH) model and simulate the evolution of droplet shapes and their corresponding contact angles.

Hydration and conformational equilibria of simple hydrophobic and amphiphilic solutes.

PubMed Central

Ashbaugh, H S; Kaler, E W; Paulaitis, M E

1998-01-01

We consider whether the continuum model of hydration optimized to reproduce vacuum-to-water transfer free energies simultaneously describes the hydration free energy contributions to conformational equilibria of the same solutes in water. To this end, transfer and conformational free energies of idealized hydrophobic and amphiphilic solutes in water are calculated from explicit water simulations and compared to continuum model predictions. As benchmark hydrophobic solutes, we examine the hydration of linear alkanes from methane through hexane. Amphiphilic solutes were created by adding a charge of +/-1e to a terminal methyl group of butane. We find that phenomenological continuum parameters fit to transfer free energies are significantly different from those fit to conformational free energies of our model solutes. This difference is attributed to continuum model parameters that depend on solute conformation in water, and leads to effective values for the free energy/surface area coefficient and Born radii that best describe conformational equilibrium. In light of these results, we believe that continuum models of hydration optimized to fit transfer free energies do not accurately capture the balance between hydrophobic and electrostatic contributions that determines the solute conformational state in aqueous solution. PMID:9675177

Effect of nonlinearity in hybrid kinetic Monte Carlo-continuum models.

PubMed

Balter, Ariel; Lin, Guang; Tartakovsky, Alexandre M

2012-01-01

Recently there has been interest in developing efficient ways to model heterogeneous surface reactions with hybrid computational models that couple a kinetic Monte Carlo (KMC) model for a surface to a finite-difference model for bulk diffusion in a continuous domain. We consider two representative problems that validate a hybrid method and show that this method captures the combined effects of nonlinearity and stochasticity. We first validate a simple deposition-dissolution model with a linear rate showing that the KMC-continuum hybrid agrees with both a fully deterministic model and its analytical solution. We then study a deposition-dissolution model including competitive adsorption, which leads to a nonlinear rate, and show that in this case the KMC-continuum hybrid and fully deterministic simulations do not agree. However, we are able to identify the difference as a natural result of the stochasticity coming from the KMC surface process. Because KMC captures inherent fluctuations, we consider it to be more realistic than a purely deterministic model. Therefore, we consider the KMC-continuum hybrid to be more representative of a real system.

Effect of Nonlinearity in Hybrid Kinetic Monte Carlo-Continuum Models

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

Balter, Ariel I.; Lin, Guang; Tartakovsky, Alexandre M.

2012-04-23

Recently there has been interest in developing efficient ways to model heterogeneous surface reactions with hybrid computational models that couple a KMC model for a surface to a finite difference model for bulk diffusion in a continuous domain. We consider two representative problems that validate a hybrid method and also show that this method captures the combined effects of nonlinearity and stochasticity. We first validate a simple deposition/dissolution model with a linear rate showing that the KMC-continuum hybrid agrees with both a fully deterministic model and its analytical solution. We then study a deposition/dissolution model including competitive adsorption, which leadsmore » to a nonlinear rate, and show that, in this case, the KMC-continuum hybrid and fully deterministic simulations do not agree. However, we are able to identify the difference as a natural result of the stochasticity coming from the KMC surface process. Because KMC captures inherent fluctuations, we consider it to be more realistic than a purely deterministic model. Therefore, we consider the KMC-continuum hybrid to be more representative of a real system.« less

Passing waves from atomistic to continuum

NASA Astrophysics Data System (ADS)

Chen, Xiang; Diaz, Adrian; Xiong, Liming; McDowell, David L.; Chen, Youping

2018-02-01

Progress in the development of coupled atomistic-continuum methods for simulations of critical dynamic material behavior has been hampered by a spurious wave reflection problem at the atomistic-continuum interface. This problem is mainly caused by the difference in material descriptions between the atomistic and continuum models, which results in a mismatch in phonon dispersion relations. In this work, we introduce a new method based on atomistic dynamics of lattice coupled with a concurrent atomistic-continuum method to enable a full phonon representation in the continuum description. This permits the passage of short-wavelength, high-frequency phonon waves from the atomistic to continuum regions. The benchmark examples presented in this work demonstrate that the new scheme enables the passage of all allowable phonons through the atomistic-continuum interface; it also preserves the wave coherency and energy conservation after phonons transport across multiple atomistic-continuum interfaces. This work is the first step towards developing a concurrent atomistic-continuum simulation tool for non-equilibrium phonon-mediated thermal transport in materials with microstructural complexity.

Explicitly Representing the Solvation Shell in Continuum Solvent Calculations

PubMed Central

Svendsen, Hallvard F.; Merz, Kenneth M.

2009-01-01

A method is presented to explicitly represent the first solvation shell in continuum solvation calculations. Initial solvation shell geometries were generated with classical molecular dynamics simulations. Clusters consisting of solute and 5 solvent molecules were fully relaxed in quantum mechanical calculations. The free energy of solvation of the solute was calculated from the free energy of formation of the cluster and the solvation free energy of the cluster calculated with continuum solvation models. The method has been implemented with two continuum solvation models, a Poisson-Boltzmann model and the IEF-PCM model. Calculations were carried out for a set of 60 ionic species. Implemented with the Poisson-Boltzmann model the method gave an unsigned average error of 2.1 kcal/mol and a RMSD of 2.6 kcal/mol for anions, for cations the unsigned average error was 2.8 kcal/mol and the RMSD 3.9 kcal/mol. Similar results were obtained with the IEF-PCM model. PMID:19425558

Reducing Actuator Requirements in Continuum Robots Through Optimized Cable Routing.

PubMed

Case, Jennifer C; White, Edward L; SunSpiral, Vytas; Kramer-Bottiglio, Rebecca

2018-02-01

Continuum manipulators offer many advantages compared to their rigid-linked counterparts, such as increased degrees of freedom and workspace volume. Inspired by biological systems, such as elephant trunks and octopus tentacles, many continuum manipulators are made of multiple segments that allow large-scale deformations to be distributed throughout the body. Most continuum manipulators currently control each segment individually. For example, a planar cable-driven system is typically controlled by a pair of cables for each segment, which implies two actuators per segment. In this article, we demonstrate how highly coupled crossing cable configurations can reduce both actuator count and actuator torque requirements in a planar continuum manipulator, while maintaining workspace reachability and manipulability. We achieve highly coupled actuation by allowing cables to cross through the manipulator to create new cable configurations. We further derive an analytical model to predict the underactuated manipulator workspace and experimentally verify the model accuracy with a physical system. We use this model to compare crossing cable configurations to the traditional cable configuration using workspace performance metrics. Our work here focuses on a simplified planar robot, both in simulation and in hardware, with the goal of extending this to spiraling-cable configurations on full 3D continuum robots in future work.

A Heat and Mass Transfer Model of a Silicon Pilot Furnace

NASA Astrophysics Data System (ADS)

Sloman, Benjamin M.; Please, Colin P.; Van Gorder, Robert A.; Valderhaug, Aasgeir M.; Birkeland, Rolf G.; Wegge, Harald

2017-10-01

The most common technological route for metallurgical silicon production is to feed quartz and a carbon source ( e.g., coal, coke, or charcoal) into submerged-arc furnaces, which use electrodes as electrical conductors. We develop a mathematical model of a silicon furnace. A continuum approach is taken, and we derive from first principles the equations governing the time evolution of chemical concentrations, gas partial pressures, velocity, and temperature within a one-dimensional vertical section of a furnace. Numerical simulations are obtained for this model and are shown to compare favorably with experimental results obtained using silicon pilot furnaces. A rising interface is shown to exist at the base of the charge, with motion caused by the heating of the pilot furnace. We find that more reactive carbon reduces the silicon monoxide losses, while reducing the carbon content in the raw material mixture causes greater solid and liquid material to build-up in the charge region, indicative of crust formation (which can be detrimental to the silicon production process). We also comment on how the various findings could be relevant for industrial operations.

Modeling of diffusive plasmas in local thermodynamic equilibrium with integral constraints: application to mercury-free high pressure discharge lamp mixtures

NASA Astrophysics Data System (ADS)

Janssen, J. F. J.; Suijker, J. L. G.; Peerenboom, K. S. C.; van Dijk, J.

2017-03-01

The mercury free lamp model previously discussed in Gnybida et al (2014 J. Phys. D: Appl. Phys. 47 125201) did not account for self-consistent diffusion and only included two molecular transitions. In this paper we apply, for the first time, a self-consistent diffusion algorithm that features (1) species/mass conservation up to machine accuracy and (2) an arbitrary mix of integral (total mass) and local (cold spot) constraints on the composition. Another advantage of this model is that the total pressure of the gas is calculated self consistently. Therefore, the usage of a predetermined pressure is no longer required. Additionally, the number of association processes has been increased from 2 to 6. The population as a function of interatomic separation determines the spectrum of the emitted continuum radiation. Previously, this population was calculated using the limit of low densities. In this work an expression is used that removes this limitation. The result of these improvements is that the agreement between the simulated and measured spectra has improved considerably.

On a nonlinear model for tumour growth with drug application

NASA Astrophysics Data System (ADS)

Donatelli, Donatella; Trivisa, Konstantina

2015-05-01

We investigate the dynamics of a nonlinear system modelling tumour growth with drug application. The tumour is viewed as a mixture consisting of proliferating, quiescent and dead cells as well as a nutrient in the presence of a drug. The system is given by a multi-phase flow model: the densities of the different cells are governed by a set of transport equations, the density of the nutrient and the density of the drug are governed by rather general diffusion equations, while the velocity of the tumour is given by Brinkman's equation. The domain occupied by the tumour in this setting is a growing continuum Ω with boundary ∂Ω both of which evolve in time. Global-in-time weak solutions are obtained using an approach based on penalization of the boundary behaviour, diffusion and viscosity in the weak formulation. Both the solutions and the domain are rather general, no symmetry assumption is required and the result holds for large initial data. This article is part of a research programme whose aim is the investigation of the effect of drug application in tumour growth.

Calculation of photoionization differential cross sections using complex Gauss-type orbitals.

PubMed

Matsuzaki, Rei; Yabushita, Satoshi

2017-09-05

Accurate theoretical calculation of photoelectron angular distributions for general molecules is becoming an important tool to image various chemical reactions in real time. We show in this article that not only photoionization total cross sections but also photoelectron angular distributions can be accurately calculated using complex Gauss-type orbital (cGTO) basis functions. Our method can be easily combined with existing quantum chemistry techniques including electron correlation effects, and applied to various molecules. The so-called two-potential formula is applied to represent the transition dipole moment from an initial bound state to a final continuum state in the molecular coordinate frame. The two required continuum functions, the zeroth-order final continuum state and the first-order wave function induced by the photon field, have been variationally obtained using the complex basis function method with a mixture of appropriate cGTOs and conventional real Gauss-type orbitals (GTOs) to represent the continuum orbitals as well as the remaining bound orbitals. The complex orbital exponents of the cGTOs are optimized by fitting to the outgoing Coulomb functions. The efficiency of the current method is demonstrated through the calculations of the asymmetry parameters and molecular-frame photoelectron angular distributions of H2+ and H2 . In the calculations of H2 , the static exchange and random phase approximations are employed, and the dependence of the results on the basis functions is discussed. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Discrete and continuum modelling of soil cutting

NASA Astrophysics Data System (ADS)

Coetzee, C. J.

2014-12-01

Both continuum and discrete methods are used to investigate the soil cutting process. The Discrete Element Method ( dem) is used for the discrete modelling and the Material-Point Method ( mpm) is used for continuum modelling. M pmis a so-called particle method or meshless finite element method. Standard finite element methods have difficulty in modelling the entire cutting process due to large displacements and deformation of the mesh. The use of meshless methods overcomes this problem. M pm can model large deformations, frictional contact at the soil-tool interface, and dynamic effects (inertia forces). In granular materials the discreteness of the system is often important and rotational degrees of freedom are active, which might require enhanced theoretical approaches like polar continua. In polar continuum theories, the material points are considered to possess orientations. A material point has three degrees-of-freedom for rigid rotations, in addition to the three classic translational degrees-of-freedom. The Cosserat continuum is the most transparent and straightforward extension of the nonpolar (classic) continuum. Two-dimensional dem and mpm (polar and nonpolar) simulations of the cutting problem are compared to experiments. The drag force and flow patterns are compared using cohesionless corn grains as material. The corn macro (continuum) and micro ( dem) properties were obtained from shear and oedometer tests. Results show that the dilatancy angle plays a significant role in the flow of material but has less of an influence on the draft force. Nonpolar mpm is the most accurate in predicting blade forces, blade-soil interface stresses and the position and orientation of shear bands. Polar mpm fails in predicting the orientation of the shear band, but is less sensitive to mesh size and mesh orientation compared to nonpolar mpm. dem simulations show less material dilation than observed during experiments.

Kinematics and the implementation of an elephant's trunk manipulator and other continuum style robots.

PubMed

Hannan, Michael W; Walker, Ian D

2003-02-01

Traditionally, robot manipulators have been a simple arrangement of a small number of serially connected links and actuated joints. Though these manipulators prove to be very effective for many tasks, they are not without their limitations, due mainly to their lack of maneuverability or total degrees of freedom. Continuum style (i.e., continuous "back-bone") robots, on the other hand, exhibit a wide range of maneuverability, and can have a large number of degrees of freedom. The motion of continuum style robots is generated through the bending of the robot over a given section; unlike traditional robots where the motion occurs in discrete locations, i.e., joints. The motion of continuum manipulators is often compared to that of biological manipulators such as trunks and tentacles. These continuum style robots can achieve motions that could only be obtainable by a conventionally designed robot with many more degrees of freedom. In this paper we present a detailed formulation and explanation of a novel kinematic model for continuum style robots. The design, construction, and implementation of our continuum style robot called the elephant trunk manipulator is presented. Experimental results are then provided to verify the legitimacy of our model when applied to our physical manipulator. We also provide a set of obstacle avoidance experiments that help to exhibit the practical implementation of both our manipulator and our kinematic model. c2003 Wiley Periodicals, Inc.

Kinematics and the implementation of an elephant's trunk manipulator and other continuum style robots

NASA Technical Reports Server (NTRS)

Hannan, Michael W.; Walker, Ian D.

2003-01-01

Traditionally, robot manipulators have been a simple arrangement of a small number of serially connected links and actuated joints. Though these manipulators prove to be very effective for many tasks, they are not without their limitations, due mainly to their lack of maneuverability or total degrees of freedom. Continuum style (i.e., continuous "back-bone") robots, on the other hand, exhibit a wide range of maneuverability, and can have a large number of degrees of freedom. The motion of continuum style robots is generated through the bending of the robot over a given section; unlike traditional robots where the motion occurs in discrete locations, i.e., joints. The motion of continuum manipulators is often compared to that of biological manipulators such as trunks and tentacles. These continuum style robots can achieve motions that could only be obtainable by a conventionally designed robot with many more degrees of freedom. In this paper we present a detailed formulation and explanation of a novel kinematic model for continuum style robots. The design, construction, and implementation of our continuum style robot called the elephant trunk manipulator is presented. Experimental results are then provided to verify the legitimacy of our model when applied to our physical manipulator. We also provide a set of obstacle avoidance experiments that help to exhibit the practical implementation of both our manipulator and our kinematic model. c2003 Wiley Periodicals, Inc.

Pathophysiological Progression Model for Selected Toxicological Endpoints

EPA Science Inventory

The existing continuum paradigms are effective models to organize toxicological data associated with endpoints used in human health assessments. A compendium of endpoints characterized along a pathophysiological continuum would serve to: weigh the relative importance of effects o...

Continuum Modeling and Control of Large Nonuniform Wireless Networks via Nonlinear Partial Differential Equations

DOE PAGES

Zhang, Yang; Chong, Edwin K. P.; Hannig, Jan; ...

2013-01-01

We inmore » troduce a continuum modeling method to approximate a class of large wireless networks by nonlinear partial differential equations (PDEs). This method is based on the convergence of a sequence of underlying Markov chains of the network indexed by N , the number of nodes in the network. As N goes to infinity, the sequence converges to a continuum limit, which is the solution of a certain nonlinear PDE. We first describe PDE models for networks with uniformly located nodes and then generalize to networks with nonuniformly located, and possibly mobile, nodes. Based on the PDE models, we develop a method to control the transmissions in nonuniform networks so that the continuum limit is invariant under perturbations in node locations. This enables the networks to maintain stable global characteristics in the presence of varying node locations.« less

On the influence of pseudoelastic material behaviour in planar shape-memory tubular continuum structures

NASA Astrophysics Data System (ADS)

Greiner-Petter, Christoph; Sattel, Thomas

2017-12-01

For planar tubular continuum structures based on precurved shape memory alloy tubes a beam model with respect to the pseudoelastic material behaviour of NiTi is derived. Thereunto a constitutive material law respecting tension-compression asymmetry as well as hysteresis is used. The beam model is then employed to calculate equilibrium curvatures of concentric tube assemblies without clearance between the tubes. In a second step, the influence of clearance is approximated to account for non-concentric tube assemblies. These elastokinematic results are integrated into a purely kinematic model to describe the cannula path under the presence of material hysteresis and clearance. Finally a photogrammetric measurement system is used to track the path of an exemplary two-tube continuum structure to examine the accuracy of the proposed model. It is shown that material hysteresis leads to a hysteresis phenomena in the path of the tubular continuum structure.

Modes of interconnected lattice trusses using continuum models, part 1

NASA Technical Reports Server (NTRS)

Balakrishnan, A. V.

1991-01-01

This represents a continuing systematic attempt to explore the use of continuum models--in contrast to the Finite Element Models currently universally in use--to develop feedback control laws for stability enhancement of structures, particularly large structures, for deployment in space. We shall show that for the control objective, continuum models do offer unique advantages. It must be admitted of course that developing continuum models for arbitrary structures is no easy task. In this paper we take advantage of the special nature of current Large Space Structures--typified by the NASA-LaRC Evolutionary Model which will be our main concern--which consists of interconnected orthogonal lattice trusses each with identical bays. Using an equivalent one-dimensional Timoshenko beam model, we develop an almost complete continuum model for the evolutionary structure. We do this in stages, beginning only with the main bus as flexible and then going on to make all the appendages also flexible-except for the antenna structure. Based on these models we proceed to develop formulas for mode frequencies and shapes. These are shown to be the roots of the determinant of a matrix of small dimension compared with mode calculations using Finite Element Models, even though the matrix involves transcendental functions. The formulas allow us to study asymptotic properties of the modes and how they evolve as we increase the number of bodies which are treated as flexible. The asymptotics, in fact, become simpler.

Continuum Thinking and the Contexts of Personal Information Management

ERIC Educational Resources Information Center

Huvila, Isto; Eriksen, Jon; Häusner, Eva-Maria; Jansson, Ina-Maria

2014-01-01

Introduction: Recent personal information management literature has underlined the significance of the contextuality of personal information and its use. The present article discusses the applicability of the records continuum model and its generalisation, continuum thinking, as a theoretical framework for explicating the overlap and evolution of…

A new computational approach to simulate pattern formation in Paenibacillus dendritiformis bacterial colonies

NASA Astrophysics Data System (ADS)

Tucker, Laura Jane

Under the harsh conditions of limited nutrient and hard growth surface, Paenibacillus dendritiformis in agar plates form two classes of patterns (morphotypes). The first class, called the dendritic morphotype, has radially directed branches. The second class, called the chiral morphotype, exhibits uniform handedness. The dendritic morphotype has been modeled successfully using a continuum model on a regular lattice; however, a suitable computational approach was not known to solve a continuum chiral model. This work details a new computational approach to solving the chiral continuum model of pattern formation in P. dendritiformis. The approach utilizes a random computational lattice and new methods for calculating certain derivative terms found in the model.

Landau-Zener transitions and Dykhne formula in a simple continuum model

NASA Astrophysics Data System (ADS)

Dunham, Yujin; Garmon, Savannah

The Landau-Zener model describing the interaction between two linearly driven discrete levels is useful in describing many simple dynamical systems; however, no system is completely isolated from the surrounding environment. Here we examine a generalizations of the original Landau-Zener model to study simple environmental influences. We consider a model in which one of the discrete levels is replaced with a energy continuum, in which we find that the survival probability for the initially occupied diabatic level is unaffected by the presence of the continuum. This result can be predicted by assuming that each step in the evolution for the diabatic state evolves independently according to the Landau-Zener formula, even in the continuum limit. We also show that, at least for the simplest model, this result can also be predicted with the natural generalization of the Dykhne formula for open systems. We also observe dissipation as the non-escape probability from the discrete levels is no longer equal to one.

Continuum mesoscopic framework for multiple interacting species and processes on multiple site types and/or crystallographic planes.

PubMed

Chatterjee, Abhijit; Vlachos, Dionisios G

2007-07-21

While recently derived continuum mesoscopic equations successfully bridge the gap between microscopic and macroscopic physics, so far they have been derived only for simple lattice models. In this paper, general deterministic continuum mesoscopic equations are derived rigorously via nonequilibrium statistical mechanics to account for multiple interacting surface species and multiple processes on multiple site types and/or different crystallographic planes. Adsorption, desorption, reaction, and surface diffusion are modeled. It is demonstrated that contrary to conventional phenomenological continuum models, microscopic physics, such as the interaction potential, determines the final form of the mesoscopic equation. Models of single component diffusion and binary diffusion of interacting particles on single-type site lattice and of single component diffusion on complex microporous materials' lattices consisting of two types of sites are derived, as illustrations of the mesoscopic framework. Simplification of the diffusion mesoscopic model illustrates the relation to phenomenological models, such as the Fickian and Maxwell-Stefan transport models. It is demonstrated that the mesoscopic equations are in good agreement with lattice kinetic Monte Carlo simulations for several prototype examples studied.

Kinematics optimization and static analysis of a modular continuum robot used for minimally invasive surgery.

PubMed

Qi, Fei; Ju, Feng; Bai, Dong Ming; Chen, Bai

2018-02-01

For the outstanding compliance and dexterity of continuum robot, it is increasingly used in minimally invasive surgery. The wide workspace, high dexterity and strong payload capacity are essential to the continuum robot. In this article, we investigate the workspace of a cable-driven continuum robot that we proposed. The influence of section number on the workspace is discussed when robot is operated in narrow environment. Meanwhile, the structural parameters of this continuum robot are optimized to achieve better kinematic performance. Moreover, an indicator based on the dexterous solid angle for evaluating the dexterity of robot is introduced and the distal end dexterity is compared for the three-section continuum robot with different range of variables. Results imply that the wider range of variables achieve the better dexterity. Finally, the static model of robot based on the principle of virtual work is derived to analyze the relationship between the bending shape deformation and the driven force. The simulations and experiments for plane and spatial motions are conducted to validate the feasibility of model, respectively. Results of this article can contribute to the real-time control and movement and can be a design reference for cable-driven continuum robot.

Mathematical and Computational Aspects of Multiscale Materials Modeling, Mathematics-Numerical analysis, Section II.A.a.3.4, Conference and symposia organization II.A.2.a

DTIC Science & Technology

2015-02-04

dislocation dynamics models ( DDD ), continuum representations). Coupling of these models is difficult. Coupling of atomistics and DDD models has been...explored to some extent, but the coupling between DDD and continuum models of the evolution of large populations of dislocations is essentially unexplored

Continuum theory of edge states of topological insulators: variational principle and boundary conditions.

PubMed

Medhi, Amal; Shenoy, Vijay B

2012-09-05

We develop a continuum theory to model low energy excitations of a generic four-band time reversal invariant electronic system with boundaries. We propose a variational energy functional for the wavefunctions which allows us to derive natural boundary conditions valid for such systems. Our formulation is particularly suited for developing a continuum theory of the protected edge/surface excitations of topological insulators both in two and three dimensions. By a detailed comparison of our analytical formulation with tight binding calculations of ribbons of topological insulators modelled by the Bernevig-Hughes-Zhang (BHZ) Hamiltonian, we show that the continuum theory with a natural boundary condition provides an appropriate description of the low energy physics.

Water vapour foreign-continuum absorption in near-infrared windows from laboratory measurements.

PubMed

Ptashnik, Igor V; McPheat, Robert A; Shine, Keith P; Smith, Kevin M; Williams, R Gary

2012-06-13

For a long time, it has been believed that atmospheric absorption of radiation within wavelength regions of relatively high infrared transmittance (so-called 'windows') was dominated by the water vapour self-continuum, that is, spectrally smooth absorption caused by H(2)O--H(2)O pair interaction. Absorption due to the foreign continuum (i.e. caused mostly by H(2)O--N(2) bimolecular absorption in the Earth's atmosphere) was considered to be negligible in the windows. We report new retrievals of the water vapour foreign continuum from high-resolution laboratory measurements at temperatures between 350 and 430 K in four near-infrared windows between 1.1 and 5 μm (9000-2000 cm(-1)). Our results indicate that the foreign continuum in these windows has a very weak temperature dependence and is typically between one and two orders of magnitude stronger than that given in representations of the continuum currently used in many climate and weather prediction models. This indicates that absorption owing to the foreign continuum may be comparable to the self-continuum under atmospheric conditions in the investigated windows. The calculated global-average clear-sky atmospheric absorption of solar radiation is increased by approximately 0.46 W m(-2) (or 0.6% of the total clear-sky absorption) by using these new measurements when compared with calculations applying the widely used MTCKD (Mlawer-Tobin-Clough-Kneizys-Davies) foreign-continuum model.

Quantifying sampling noise and parametric uncertainty in atomistic-to-continuum simulations using surrogate models

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

Salloum, Maher N.; Sargsyan, Khachik; Jones, Reese E.

2015-08-11

We present a methodology to assess the predictive fidelity of multiscale simulations by incorporating uncertainty in the information exchanged between the components of an atomistic-to-continuum simulation. We account for both the uncertainty due to finite sampling in molecular dynamics (MD) simulations and the uncertainty in the physical parameters of the model. Using Bayesian inference, we represent the expensive atomistic component by a surrogate model that relates the long-term output of the atomistic simulation to its uncertain inputs. We then present algorithms to solve for the variables exchanged across the atomistic-continuum interface in terms of polynomial chaos expansions (PCEs). We alsomore » consider a simple Couette flow where velocities are exchanged between the atomistic and continuum components, while accounting for uncertainty in the atomistic model parameters and the continuum boundary conditions. Results show convergence of the coupling algorithm at a reasonable number of iterations. As a result, the uncertainty in the obtained variables significantly depends on the amount of data sampled from the MD simulations and on the width of the time averaging window used in the MD simulations.« less

A comparison of FE beam and continuum elements for typical nitinol stent geometries

NASA Astrophysics Data System (ADS)

Ballew, Wesley; Seelecke, Stefan

2009-03-01

With interest in improved efficiency and a more complete description of the SMA material, this paper compares finite element (FE) simulations of typical stent geometries using two different constitutive models and two different element types. Typically, continuum elements are used for the simulation of stents, for example the commercial FE software ANSYS offers a continuum element based on Auricchio's SMA model. Almost every stent geometry, however, is made up of long and slender components and can be modeled more efficiently, in the computational sense, with beam elements. Using the ANSYS user programmable material feature, we implement the free energy based SMA model developed by Mueller and Seelecke into the ANSYS beam element 188. Convergence behavior for both, beam and continuum formulations, is studied in terms of element and layer number, respectively. This is systematically illustrated first for the case of a straight cantilever beam under end loading, and subsequently for a section of a z-bend wire, a typical stent sub-geometry. It is shown that the computation times for the beam element are reduced to only one third of those of the continuum element, while both formulations display a comparable force/displacement response.

The influence of ligament modelling strategies on the predictive capability of finite element models of the human knee joint.

PubMed

Naghibi Beidokhti, Hamid; Janssen, Dennis; van de Groes, Sebastiaan; Hazrati, Javad; Van den Boogaard, Ton; Verdonschot, Nico

2017-12-08

In finite element (FE) models knee ligaments can represented either by a group of one-dimensional springs, or by three-dimensional continuum elements based on segmentations. Continuum models closer approximate the anatomy, and facilitate ligament wrapping, while spring models are computationally less expensive. The mechanical properties of ligaments can be based on literature, or adjusted specifically for the subject. In the current study we investigated the effect of ligament modelling strategy on the predictive capability of FE models of the human knee joint. The effect of literature-based versus specimen-specific optimized material parameters was evaluated. Experiments were performed on three human cadaver knees, which were modelled in FE models with ligaments represented either using springs, or using continuum representations. In spring representation collateral ligaments were each modelled with three and cruciate ligaments with two single-element bundles. Stiffness parameters and pre-strains were optimized based on laxity tests for both approaches. Validation experiments were conducted to evaluate the outcomes of the FE models. Models (both spring and continuum) with subject-specific properties improved the predicted kinematics and contact outcome parameters. Models incorporating literature-based parameters, and particularly the spring models (with the representations implemented in this study), led to relatively high errors in kinematics and contact pressures. Using a continuum modelling approach resulted in more accurate contact outcome variables than the spring representation with two (cruciate ligaments) and three (collateral ligaments) single-element-bundle representations. However, when the prediction of joint kinematics is of main interest, spring ligament models provide a faster option with acceptable outcome. Copyright © 2017 Elsevier Ltd. All rights reserved.

Sensitivity of the Properties of Ruthenium “Blue Dimer” to Method, Basis Set, and Continuum Model

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

Ozkanlar, Abdullah; Clark, Aurora E.

2012-05-23

The ruthenium “blue dimer” [(bpy)2RuIIIOH2]2O4+ is best known as the first well-defined molecular catalyst for water oxidation. It has been subject to numerous computational studies primarily employing density functional theory. However, those studies have been limited in the functionals, basis sets, and continuum models employed. The controversy in the calculated electronic structure and the reaction energetics of this catalyst highlights the necessity of benchmark calculations that explore the role of density functionals, basis sets, and continuum models upon the essential features of blue-dimer reactivity. In this paper, we report Kohn-Sham complete basis set (KS-CBS) limit extrapolations of the electronic structuremore » of “blue dimer” using GGA (BPW91 and BP86), hybrid-GGA (B3LYP), and meta-GGA (M06-L) density functionals. The dependence of solvation free energy corrections on the different cavity types (UFF, UA0, UAHF, UAKS, Bondi, and Pauling) within polarizable and conductor-like polarizable continuum model has also been investigated. The most common basis sets of double-zeta quality are shown to yield results close to the KS-CBS limit; however, large variations are observed in the reaction energetics as a function of density functional and continuum cavity model employed.« less

Modal kinematics for multisection continuum arms.

PubMed

Godage, Isuru S; Medrano-Cerda, Gustavo A; Branson, David T; Guglielmino, Emanuele; Caldwell, Darwin G

2015-05-13

This paper presents a novel spatial kinematic model for multisection continuum arms based on mode shape functions (MSF). Modal methods have been used in many disciplines from finite element methods to structural analysis to approximate complex and nonlinear parametric variations with simple mathematical functions. Given certain constraints and required accuracy, this helps to simplify complex phenomena with numerically efficient implementations leading to fast computations. A successful application of the modal approximation techniques to develop a new modal kinematic model for general variable length multisection continuum arms is discussed. The proposed method solves the limitations associated with previous models and introduces a new approach for readily deriving exact, singularity-free and unique MSF's that simplifies the approach and avoids mode switching. The model is able to simulate spatial bending as well as straight arm motions (i.e., pure elongation/contraction), and introduces inverse position and orientation kinematics for multisection continuum arms. A kinematic decoupling feature, splitting position and orientation inverse kinematics is introduced. This type of decoupling has not been presented for these types of robotic arms before. The model also carefully accounts for physical constraints in the joint space to provide enhanced insight into practical mechanics and impose actuator mechanical limitations onto the kinematics thus generating fully realizable results. The proposed method is easily applicable to a broad spectrum of continuum arm designs.

Modeling the elastic energy of alloys: Potential pitfalls of continuum treatments.

PubMed

Baskaran, Arvind; Ratsch, Christian; Smereka, Peter

2015-12-01

Some issues that arise when modeling elastic energy for binary alloys are discussed within the context of a Keating model and density-functional calculations. The Keating model is a simplified atomistic formulation based on modeling elastic interactions of a binary alloy with harmonic springs whose equilibrium length is species dependent. It is demonstrated that the continuum limit for the strain field are the usual equations of linear elasticity for alloys and that they correctly capture the coarse-grained behavior of the displacement field. In addition, it is established that Euler-Lagrange equation of the continuum limit of the elastic energy will yield the same strain field equation. This is the same energy functional that is often used to model elastic effects in binary alloys. However, a direct calculation of the elastic energy atomistic model reveals that the continuum expression for the elastic energy is both qualitatively and quantitatively incorrect. This is because it does not take atomistic scale compositional nonuniformity into account. Importantly, this result also shows that finely mixed alloys tend to have more elastic energy than segregated systems, which is the exact opposite of predictions made by some continuum theories. It is also shown that for strained thin films the traditionally used effective misfit for alloys systematically underestimate the strain energy. In some models, this drawback is handled by including an elastic contribution to the enthalpy of mixing, which is characterized in terms of the continuum concentration. The direct calculation of the atomistic model reveals that this approach suffers serious difficulties. It is demonstrated that elastic contribution to the enthalpy of mixing is nonisotropic and scale dependent. It is also shown that such effects are present in density-functional theory calculations for the Si-Ge system. This work demonstrates that it is critical to include the microscopic arrangements in any elastic model to achieve even qualitatively correct behavior.

Comparing a discrete and continuum model of the intestinal crypt

PubMed Central

Murray, Philip J.; Walter, Alex; Fletcher, Alex G.; Edwards, Carina M.; Tindall, Marcus J.; Maini, Philip K.

2011-01-01

The integration of processes at different scales is a key problem in the modelling of cell populations. Owing to increased computational resources and the accumulation of data at the cellular and subcellular scales, the use of discrete, cell-level models, which are typically solved using numerical simulations, has become prominent. One of the merits of this approach is that important biological factors, such as cell heterogeneity and noise, can be easily incorporated. However, it can be difficult to efficiently draw generalisations from the simulation results, as, often, many simulation runs are required to investigate model behaviour in typically large parameter spaces. In some cases, discrete cell-level models can be coarse-grained, yielding continuum models whose analysis can lead to the development of insight into the underlying simulations. In this paper we apply such an approach to the case of a discrete model of cell dynamics in the intestinal crypt. An analysis of the resulting continuum model demonstrates that there is a limited region of parameter space within which steady-state (and hence biologically realistic) solutions exist. Continuum model predictions show good agreement with corresponding results from the underlying simulations and experimental data taken from murine intestinal crypts. PMID:21411869

Mind the Gap: A Semicontinuum Model for Discrete Electrical Propagation in Cardiac Tissue.

PubMed

Costa, Caroline Mendonca; Silva, Pedro Andre Arroyo; dos Santos, Rodrigo Weber

2016-04-01

Electrical propagation in cardiac tissue is a discrete or discontinuous phenomenon that reflects the complexity of the anatomical structures and their organization in the heart, such as myocytes, gap junctions, microvessels, and extracellular matrix, just to name a few. Discrete models or microscopic and discontinuous models are, so far, the best options to accurately study how structural properties of cardiac tissue influence electrical propagation. These models are, however, inappropriate in the context of large scale simulations, which have been traditionally performed by the use of continuum and macroscopic models, such as the monodomain and the bidomain models. However, continuum models may fail to reproduce many important physiological and physiopathological aspects of cardiac electrophysiology, for instance, those related to slow conduction. In this study, we develop a new mathematical model that combines characteristics of both continuum and discrete models. The new model was evaluated in scenarios of low gap-junctional coupling, where slow conduction is observed, and was able to reproduce conduction block, increase of the maximum upstroke velocity and of the repolarization dispersion. None of these features can be captured by continuum models. In addition, the model overcomes a great disadvantage of discrete models, as it allows variation of the spatial resolution within a certain range.

Monolayers of hard rods on planar substrates. II. Growth

NASA Astrophysics Data System (ADS)

Klopotek, M.; Hansen-Goos, H.; Dixit, M.; Schilling, T.; Schreiber, F.; Oettel, M.

2017-02-01

Growth of hard-rod monolayers via deposition is studied in a lattice model using rods with discrete orientations and in a continuum model with hard spherocylinders. The lattice model is treated with kinetic Monte Carlo simulations and dynamic density functional theory while the continuum model is studied by dynamic Monte Carlo simulations equivalent to diffusive dynamics. The evolution of nematic order (excess of upright particles, "standing-up" transition) is an entropic effect and is mainly governed by the equilibrium solution, rendering a continuous transition [Paper I, M. Oettel et al., J. Chem. Phys. 145, 074902 (2016)]. Strong non-equilibrium effects (e.g., a noticeable dependence on the ratio of rates for translational and rotational moves) are found for attractive substrate potentials favoring lying rods. Results from the lattice and the continuum models agree qualitatively if the relevant characteristic times for diffusion, relaxation of nematic order, and deposition are matched properly. Applicability of these monolayer results to multilayer growth is discussed for a continuum-model realization in three dimensions where spherocylinders are deposited continuously onto a substrate via diffusion.

Calculating pKa values for substituted phenols and hydration energies for other compounds with the first-order Fuzzy-Border continuum solvation model

PubMed Central

Sharma, Ity; Kaminski, George A.

2012-01-01

We have computed pKa values for eleven substituted phenol compounds using the continuum Fuzzy-Border (FB) solvation model. Hydration energies for 40 other compounds, including alkanes, alkenes, alkynes, ketones, amines, alcohols, ethers, aromatics, amides, heterocycles, thiols, sulfides and acids have been calculated. The overall average unsigned error in the calculated acidity constant values was equal to 0.41 pH units and the average error in the solvation energies was 0.076 kcal/mol. We have also reproduced pKa values of propanoic and butanoic acids within ca. 0.1 pH units from the experimental values by fitting the solvation parameters for carboxylate ion carbon and oxygen atoms. The FB model combines two distinguishing features. First, it limits the amount of noise which is common in numerical treatment of continuum solvation models by using fixed-position grid points. Second, it employs either second- or first-order approximation for the solvent polarization, depending on a particular implementation. These approximations are similar to those used for solute and explicit solvent fast polarization treatment which we developed previously. This article describes results of employing the first-order technique. This approximation places the presented methodology between the Generalized Born and Poisson-Boltzmann continuum solvation models with respect to their accuracy of reproducing the many-body effects in modeling a continuum solvent. PMID:22815192

Dynamics of electrical double layer formation in room-temperature ionic liquids under constant-current charging conditions

NASA Astrophysics Data System (ADS)

Jiang, Xikai; Huang, Jingsong; Zhao, Hui; Sumpter, Bobby G.; Qiao, Rui

2014-07-01

We report detailed simulation results on the formation dynamics of an electrical double layer (EDL) inside an electrochemical cell featuring room-temperature ionic liquids (RTILs) enclosed between two planar electrodes. Under relatively small charging currents, the evolution of cell potential from molecular dynamics (MD) simulations during charging can be suitably predicted by the Landau-Ginzburg-type continuum model proposed recently (Bazant et al 2011 Phys. Rev. Lett. 106 046102). Under very large charging currents, the cell potential from MD simulations shows pronounced oscillation during the initial stage of charging, a feature not captured by the continuum model. Such oscillation originates from the sequential growth of the ionic space charge layers near the electrode surface. This allows the evolution of EDLs in RTILs with time, an atomistic process difficult to visualize experimentally, to be studied by analyzing the cell potential under constant-current charging conditions. While the continuum model cannot predict the potential oscillation under such far-from-equilibrium charging conditions, it can nevertheless qualitatively capture the growth of cell potential during the later stage of charging. Improving the continuum model by introducing frequency-dependent dielectric constant and density-dependent ion diffusion coefficients may help to further extend the applicability of the model. The evolution of ion density profiles is also compared between the MD and the continuum model, showing good agreement.

Dynamics of electrical double layer formation in room-temperature ionic liquids under constant-current charging conditions.

PubMed

Jiang, Xikai; Huang, Jingsong; Zhao, Hui; Sumpter, Bobby G; Qiao, Rui

2014-07-16

We report detailed simulation results on the formation dynamics of an electrical double layer (EDL) inside an electrochemical cell featuring room-temperature ionic liquids (RTILs) enclosed between two planar electrodes. Under relatively small charging currents, the evolution of cell potential from molecular dynamics (MD) simulations during charging can be suitably predicted by the Landau-Ginzburg-type continuum model proposed recently (Bazant et al 2011 Phys. Rev. Lett. 106 046102). Under very large charging currents, the cell potential from MD simulations shows pronounced oscillation during the initial stage of charging, a feature not captured by the continuum model. Such oscillation originates from the sequential growth of the ionic space charge layers near the electrode surface. This allows the evolution of EDLs in RTILs with time, an atomistic process difficult to visualize experimentally, to be studied by analyzing the cell potential under constant-current charging conditions. While the continuum model cannot predict the potential oscillation under such far-from-equilibrium charging conditions, it can nevertheless qualitatively capture the growth of cell potential during the later stage of charging. Improving the continuum model by introducing frequency-dependent dielectric constant and density-dependent ion diffusion coefficients may help to further extend the applicability of the model. The evolution of ion density profiles is also compared between the MD and the continuum model, showing good agreement.

Creating a Simple Single Computational Approach to Modeling Rarefied and Continuum Flow About Aerospace Vehicles

NASA Technical Reports Server (NTRS)

Goldstein, David B.; Varghese, Philip L.

1997-01-01

We proposed to create a single computational code incorporating methods that can model both rarefied and continuum flow to enable the efficient simulation of flow about space craft and high altitude hypersonic aerospace vehicles. The code was to use a single grid structure that permits a smooth transition between the continuum and rarefied portions of the flow. Developing an appropriate computational boundary between the two regions represented a major challenge. The primary approach chosen involves coupling a four-speed Lattice Boltzmann model for the continuum flow with the DSMC method in the rarefied regime. We also explored the possibility of using a standard finite difference Navier Stokes solver for the continuum flow. With the resulting code we will ultimately investigate three-dimensional plume impingement effects, a subject of critical importance to NASA and related to the work of Drs. Forrest Lumpkin, Steve Fitzgerald and Jay Le Beau at Johnson Space Center. Below is a brief background on the project and a summary of the results as of the end of the grant.

On the continuum mechanics approach for the analysis of single walled carbon nanotubes

NASA Astrophysics Data System (ADS)

Chaudhry, M. S.; Czekanski, A.

2016-04-01

Today carbon nanotubes have found various applications in structural, thermal and almost every field of engineering. Carbon nanotubes provide great strength, stiffness resilience properties. Evaluating the structural behavior of nanoscale materials is an important task. In order to understand the materialistic behavior of nanotubes, atomistic models provide a basis for continuum mechanics modelling. Although the properties of bulk materials are consistent with the size and depends mainly on the material but the properties when we are in Nano-range, continuously change with the size. Such models start from the modelling of interatomic interaction. Modelling and simulation has advantage of cost saving when compared with the experiments. So in this project our aim is to use a continuum mechanics model of carbon nanotubes from atomistic perspective and analyses some structural behaviors of nanotubes. It is generally recognized that mechanical properties of nanotubes are dependent upon their structural details. The properties of nanotubes vary with the varying with the interatomic distance, angular orientation, radius of the tube and many such parameters. Based on such models one can analyses the variation of young's modulus, strength, deformation behavior, vibration behavior and thermal behavior. In this study some of the structural behaviors of the nanotubes are analyzed with the help of continuum mechanics models. Using the properties derived from the molecular mechanics model a Finite Element Analysis of carbon nanotubes is performed and results are verified. This study provides the insight on continuum mechanics modelling of nanotubes and hence the scope to study the effect of various parameters on some structural behavior of nanotubes.

Airborne and satellite remote sensing of the mid-infrared water vapour continuum.

PubMed

Newman, Stuart M; Green, Paul D; Ptashnik, Igor V; Gardiner, Tom D; Coleman, Marc D; McPheat, Robert A; Smith, Kevin M

2012-06-13

Remote sensing of the atmosphere from space plays an increasingly important role in weather forecasting. Exploiting observations from the latest generation of weather satellites relies on an accurate knowledge of fundamental spectroscopy, including the water vapour continuum absorption. Field campaigns involving the Facility for Airborne Atmospheric Measurements research aircraft have collected a comprehensive dataset, comprising remotely sensed infrared radiance observations collocated with accurate measurements of the temperature and humidity structure of the atmosphere. These field measurements have been used to validate the strength of the infrared water vapour continuum in comparison with the latest laboratory measurements. The recent substantial changes to self-continuum coefficients in the widely used MT_CKD (Mlawer-Tobin-Clough-Kneizys-Davies) model between 2400 and 3200 cm(-1) are shown to be appropriate and in agreement with field measurements. Results for the foreign continuum in the 1300-2000 cm(-1) band suggest a weak temperature dependence that is not currently included in atmospheric models. A one-dimensional variational retrieval experiment is performed that shows a small positive benefit from using new laboratory-derived continuum coefficients for humidity retrievals.

Continuum-Kinetic Models and Numerical Methods for Multiphase Applications

NASA Astrophysics Data System (ADS)

Nault, Isaac Michael

This thesis presents a continuum-kinetic approach for modeling general problems in multiphase solid mechanics. In this context, a continuum model refers to any model, typically on the macro-scale, in which continuous state variables are used to capture the most important physics: conservation of mass, momentum, and energy. A kinetic model refers to any model, typically on the meso-scale, which captures the statistical motion and evolution of microscopic entitites. Multiphase phenomena usually involve non-negligible micro or meso-scopic effects at the interfaces between phases. The approach developed in the thesis attempts to combine the computational performance benefits of a continuum model with the physical accuracy of a kinetic model when applied to a multiphase problem. The approach is applied to modeling a single particle impact in Cold Spray, an engineering process that intimately involves the interaction of crystal grains with high-magnitude elastic waves. Such a situation could be classified a multiphase application due to the discrete nature of grains on the spatial scale of the problem. For this application, a hyper elasto-plastic model is solved by a finite volume method with approximate Riemann solver. The results of this model are compared for two types of plastic closure: a phenomenological macro-scale constitutive law, and a physics-based meso-scale Crystal Plasticity model.

Simple Estimators for the Simple Latent Class Mastery Testing Model. Twente Educational Memorandum No. 19.

ERIC Educational Resources Information Center

van der Linden, Wim J.

Latent class models for mastery testing differ from continuum models in that they do not postulate a latent mastery continuum but conceive mastery and non-mastery as two latent classes, each characterized by different probabilities of success. Several researchers use a simple latent class model that is basically a simultaneous application of the…

Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation.

PubMed

Lipparini, Filippo; Barone, Vincenzo

2011-11-08

We present a combined fluctuating charges-polarizable continuum model approach to describe molecules in solution. Both static and dynamic approaches are discussed: analytical first and second derivatives are shown as well as an extended lagrangian for molecular dynamics simluations. In particular, we use the polarizable continuum model to provide nonperiodic boundary conditions for molecular dynamics simulations of aqueous solutions. The extended lagrangian method is extensively discussed, with specific reference to the fluctuating charge model, from a numerical point of view by means of several examples, and a rationalization of the behavior found is presented. Several prototypical applications are shown, especially regarding solvation of ions and polar molecules in water.

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

Continuum of Medical Education in Obstetrics and Gynecology.

ERIC Educational Resources Information Center

Dohner, Charles W.; Hunter, Charles A., Jr.

1980-01-01

Over the past eight years the obstetric and gynecology specialty has applied a system model of instructional planning to the continuum of medical education. The systems model of needs identification, preassessment, instructional objectives, instructional materials, learning experiences; and evaluation techniques directly related to objectives was…

Issues and Methods for Standard-Setting.

ERIC Educational Resources Information Center

Hambleton, Ronald K.; And Others

Issues involved in standard setting along with methods for standard setting are reviewed, with specific reference to their relevance for criterion referenced testing. Definitions are given of continuum and state models, and traditional and normative standard setting procedures. Since continuum models are considered more appropriate for criterion…

Quantum mechanical/molecular mechanical/continuum style solvation model: linear response theory, variational treatment, and nuclear gradients.

PubMed

Li, Hui

2009-11-14

Linear response and variational treatment are formulated for Hartree-Fock (HF) and Kohn-Sham density functional theory (DFT) methods and combined discrete-continuum solvation models that incorporate self-consistently induced dipoles and charges. Due to the variational treatment, analytic nuclear gradients can be evaluated efficiently for these discrete and continuum solvation models. The forces and torques on the induced point dipoles and point charges can be evaluated using simple electrostatic formulas as for permanent point dipoles and point charges, in accordance with the electrostatic nature of these methods. Implementation and tests using the effective fragment potential (EFP, a polarizable force field) method and the conductorlike polarizable continuum model (CPCM) show that the nuclear gradients are as accurate as those in the gas phase HF and DFT methods. Using B3LYP/EFP/CPCM and time-dependent-B3LYP/EFP/CPCM methods, acetone S(0)-->S(1) excitation in aqueous solution is studied. The results are close to those from full B3LYP/CPCM calculations.

Experimental verification of a progressive damage model for composite laminates based on continuum damage mechanics. M.S. Thesis Final Report

NASA Technical Reports Server (NTRS)

Coats, Timothy William

1994-01-01

Progressive failure is a crucial concern when using laminated composites in structural design. Therefore the ability to model damage and predict the life of laminated composites is vital. The purpose of this research was to experimentally verify the application of the continuum damage model, a progressive failure theory utilizing continuum damage mechanics, to a toughened material system. Damage due to tension-tension fatigue was documented for the IM7/5260 composite laminates. Crack density and delamination surface area were used to calculate matrix cracking and delamination internal state variables, respectively, to predict stiffness loss. A damage dependent finite element code qualitatively predicted trends in transverse matrix cracking, axial splits and local stress-strain distributions for notched quasi-isotropic laminates. The predictions were similar to the experimental data and it was concluded that the continuum damage model provided a good prediction of stiffness loss while qualitatively predicting damage growth in notched laminates.

Self-consistent continuum solvation for optical absorption of complex molecular systems in solution

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

Timrov, Iurii; Biancardi, Alessandro; Andreussi, Oliviero

2015-01-21

We introduce a new method to compute the optical absorption spectra of complex molecular systems in solution, based on the Liouville approach to time-dependent density-functional perturbation theory and the revised self-consistent continuum solvation model. The former allows one to obtain the absorption spectrum over a whole wide frequency range, using a recently proposed Lanczos-based technique, or selected excitation energies, using the Casida equation, without having to ever compute any unoccupied molecular orbitals. The latter is conceptually similar to the polarizable continuum model and offers the further advantages of allowing an easy computation of atomic forces via the Hellmann-Feynman theorem andmore » a ready implementation in periodic-boundary conditions. The new method has been implemented using pseudopotentials and plane-wave basis sets, benchmarked against polarizable continuum model calculations on 4-aminophthalimide, alizarin, and cyanin and made available through the QUANTUM ESPRESSO distribution of open-source codes.« less

Continuum Mean-Field Theories for Molecular Fluids, and Their Validity at the Nanoscale

NASA Astrophysics Data System (ADS)

Hanna, C. B.; Peyronel, F.; MacDougall, C.; Marangoni, A.; Pink, D. A.; AFMNet-NCE Collaboration

2011-03-01

We present a calculation of the physical properties of solid triglyceride particles dispersed in an oil phase, using atomic- scale molecular dynamics. Significant equilibrium density oscillations in the oil appear when the interparticle distance, d , becomes sufficiently small, with a global minimum in the free energy found at d ~ 1.4 nm. We compare the simulation values of the Hamaker coefficient with those of models which assume that the oil is a homogeneous continuum: (i) Lifshitz theory, (ii) the Fractal Model, and (iii) a Lennard-Jones 6-12 potential model. The last-named yields a minimum in the free energy at d ~ 0.26 nm. We conclude that, at the nanoscale, continuum Lifshitz theory and other continuum mean-field theories based on the assumption of homogeneous fluid density can lead to erroneous conclusions. CBH supported by NSF DMR-0906618. DAP supported by NSERC. This work supported by AFMNet-NCE.

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

Onić, D.; Urošević, D.; Leahy, D., E-mail: donic@matf.bg.ac.rs

Recent observations of the microwave sky, by space telescopes such as the Wilkinson Microwave Anisotropy Probe and Planck , have opened a new window into the analysis of continuum emission from supernova remnants (SNRs). In this paper, different emission models that can explain the characteristic shape of currently known integrated radio/microwave continuum spectrum of the Galactic SNR IC 443 are tested and discussed. In particular, the possibility is emphasized that the slight bump in the integrated continuum of this remnant around 20–70 GHz is genuine and that it can be explained by the contribution of an additional emission mechanism suchmore » as spinning dust. We find that adding a spinning dust component to the emission model improves the fit of the integrated spectrum of this SNR while at the same time preserving the physically probable parameter values. Finally, models that include the high-frequency synchrotron bending of the IC 443 radio to microwave continuum are favored.« less

Analytical and numerical studies of Bose-Fermi mixtures in a one-dimensional harmonic trap

NASA Astrophysics Data System (ADS)

Dehkharghani, A. S.; Bellotti, F. F.; Zinner, N. T.

2017-07-01

In this paper we study a mixed system of bosons and fermions with up to six particles in total. All particles are assumed to have the same mass. The two-body interactions are repulsive and are assumed to have equal strength in both the Bose-Bose and the Fermi-Boson channels. The particles are confined externally by a harmonic oscillator one-body potential. For the case of four particles, two identical fermions and two identical bosons, we focus on the strongly interacting regime and analyze the system using both an analytical approach and density matrix renormalization group calculations using a discrete version of the underlying continuum Hamiltonian. This provides us with insight into both the ground state and the manifold of excited states that are almost degenerate for large interaction strength. Our results show great variation in the density profiles for bosons and fermions in different states for strongly interacting mixtures. By moving to slightly larger systems, we find that the ground state of balanced mixtures of four to six particles tends to separate bosons and fermions for strong (repulsive) interactions. On the other hand, in imbalanced Bose-Fermi mixtures we find pronounced odd-even effects in systems of five particles. These few-body results suggest that question of phase separation in one-dimensional confined mixtures are very sensitive to system composition, both for the ground state and the excited states.

A continuum-based structural modeling approach for cellulose nanocrystals (CNCs)

Treesearch

Mehdi Shishehbor; Fernando L. Dri; Robert J. Moon; Pablo D. Zavattieri

2018-01-01

We present a continuum-based structural model to study the mechanical behavior of cel- lulose nanocrystals (CNCs), and analyze the effect of bonded and non-bonded interactions on the mechanical properties under various loading conditions. In particular, this model assumes the uncoupling between the bonded and non-bonded interactions and their be- havior is obtained...

Peridynamics with LAMMPS : a user guide.

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

Lehoucq, Richard B.; Silling, Stewart Andrew; Plimpton, Steven James

2008-01-01

Peridynamics is a nonlocal formulation of continuum mechanics. The discrete peridynamic model has the same computational structure as a molecular dynamic model. This document details the implementation of a discrete peridynamic model within the LAMMPS molecular dynamic code. This document provides a brief overview of the peridynamic model of a continuum, then discusses how the peridynamic model is discretized, and overviews the LAMMPS implementation. A nontrivial example problem is also included.

Imaging of spatial distributions of the millimeter wave intensity by using visible continuum radiation from a discharge in a Cs–Xe mixture. Part I: Review of the method and its fundamentals

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

Gitlin, M. S., E-mail: gitlin@appl.sci-nnov.ru

The first part of the review is presented which is dedicated to the time-resolved method of imaging and measuring the spatial distribution of the intensity of millimeter waves by using visible continuum (VC) emitted by the positive column (PC) of a dc discharge in a mixture of cesium vapor with xenon. The review focuses on the operating principles, fundamentals, and applications of this new technique. The design of the discharge tube and experimental setup used to create a wide homogeneous plasma slab with the help of the Cs–Xe discharge at a gas pressure of 45 Torr are described. The millimeter-wavemore » effects on the plasma slab are studied experimentally. The mechanism of microwave-induced variations in the VC brightness and the causes of violation of the local relation between the VC brightness and the intensity of millimeter waves are discussed. Experiments on the imaging of the field patterns of horn antennas and quasi-optical beams demonstrate that this technique can be used for good-quality imaging of millimeter-wave beams in the entire millimeter-wavelength band. The method has a microsecond temporal resolution and a spatial resolution of about 2 mm. Energy sensitivities of about 10 μJ/cm{sup 2} in the Ka-band and about 200 μJ/cm{sup 2} in the D-band have been demonstrated.« less

Applications of discrete element method in modeling of grain postharvest operations

USDA-ARS?s Scientific Manuscript database

Grain kernels are finite and discrete materials. Although flowing grain can behave like a continuum fluid at times, the discontinuous behavior exhibited by grain kernels cannot be simulated solely with conventional continuum-based computer modeling such as finite-element or finite-difference methods...

A Multiscale Virtual Fabrication and Lattice Modeling Approach for the Fatigue Performance Prediction of Asphalt Concrete

NASA Astrophysics Data System (ADS)

Dehghan Banadaki, Arash

Predicting the ultimate performance of asphalt concrete under realistic loading conditions is the main key to developing better-performing materials, designing long-lasting pavements, and performing reliable lifecycle analysis for pavements. The fatigue performance of asphalt concrete depends on the mechanical properties of the constituent materials, namely asphalt binder and aggregate. This dependent link between performance and mechanical properties is extremely complex, and experimental techniques often are used to try to characterize the performance of hot mix asphalt. However, given the seemingly uncountable number of mixture designs and loading conditions, it is simply not economical to try to understand and characterize the material behavior solely by experimentation. It is well known that analytical and computational modeling methods can be combined with experimental techniques to reduce the costs associated with understanding and characterizing the mechanical behavior of the constituent materials. This study aims to develop a multiscale micromechanical lattice-based model to predict cracking in asphalt concrete using component material properties. The proposed algorithm, while capturing different phenomena for different scales, also minimizes the need for laboratory experiments. The developed methodology builds on a previously developed lattice model and the viscoelastic continuum damage model to link the component material properties to the mixture fatigue performance. The resulting lattice model is applied to predict the dynamic modulus mastercurves for different scales. A framework for capturing the so-called structuralization effects is introduced that significantly improves the accuracy of the modulus prediction. Furthermore, air voids are added to the model to help capture this important micromechanical feature that affects the fatigue performance of asphalt concrete as well as the modulus value. The effects of rate dependency are captured by implementing the viscoelastic fracture criterion. In the end, an efficient cyclic loading framework is developed to evaluate the damage accumulation in the material that is caused by long-sustained cyclic loads.

Investigation of Coupled model of Pore network and Continuum in shale gas

NASA Astrophysics Data System (ADS)

Cao, G.; Lin, M.

2016-12-01

Flow in shale spanning over many scales, makes the majority of conventional treatment methods disabled. For effectively simulating, a coupled model of pore-scale and continuum-scale was proposed in this paper. Based on the SEM image, we decompose organic-rich-shale into two subdomains: kerogen and inorganic matrix. In kerogen, the nanoscale pore-network is the main storage space and migration pathway so that the molecular phenomena (slip and diffusive transport) is significant. Whereas, inorganic matrix, with relatively large pores and micro fractures, the flow is approximate to Darcy. We use pore-scale network models (PNM) to represent kerogen and continuum-scale models (FVM or FEM) to represent matrix. Finite element mortars are employed to couple pore- and continuum-scale models by enforcing continuity of pressures and fluxes at shared boundary interfaces. In our method, the process in the coupled model is described by pressure square equation, and uses Dirichlet boundary conditions. We discuss several problems: the optimal element number of mortar faces, two categories boundary faces of pore network, the difference between 2D and 3D models, and the difference between continuum models FVM and FEM in mortars. We conclude that: (1) too coarse mesh in mortars will decrease the accuracy, while too fine mesh will lead to an ill-condition even singular system, the optimal element number is depended on boundary pores and nodes number. (2) pore network models are adjacent to two different mortar faces (PNM to PNM, PNM to continuum model), incidental repeated mortar nodes must be deleted. (3) 3D models can be replaced by 2D models under certain condition. (4) FVM is more convenient than FEM, for its simplicity in assigning interface nodes pressure and calculating interface fluxes. This work is supported by the Strategic Priority Research Program of the Chinese Academy of Sciences (XDB10020302), the 973 Program (2014CB239004), the Key Instrument Developing Project of the CAS (ZDYZ2012-1-08-02), the National Natural Science Foundation of China (41574129).

Fundamentals of continuum mechanics – classical approaches and new trends

NASA Astrophysics Data System (ADS)

Altenbach, H.

2018-04-01

Continuum mechanics is a branch of mechanics that deals with the analysis of the mechanical behavior of materials modeled as a continuous manifold. Continuum mechanics models begin mostly by introducing of three-dimensional Euclidean space. The points within this region are defined as material points with prescribed properties. Each material point is characterized by a position vector which is continuous in time. Thus, the body changes in a way which is realistic, globally invertible at all times and orientation-preserving, so that the body cannot intersect itself and as transformations which produce mirror reflections are not possible in nature. For the mathematical formulation of the model it is also assumed to be twice continuously differentiable, so that differential equations describing the motion may be formulated. Finally, the kinematical relations, the balance equations, the constitutive and evolution equations and the boundary and/or initial conditions should be defined. If the physical fields are non-smooth jump conditions must be taken into account. The basic equations of continuum mechanics are presented following a short introduction. Additionally, some examples of solid deformable continua will be discussed within the presentation. Finally, advanced models of continuum mechanics will be introduced. The paper is dedicated to Alexander Manzhirov’s 60th birthday.

A continuum theory of a lubrication problem with solid particles

NASA Technical Reports Server (NTRS)

Dai, Fuling; Khonsari, M. M.

1993-01-01

The governing equations for a two-dimensional lubrication problem involving the mixture of a Newtonian fluid with solid particles at an arbitrary volume fraction are developed using the theory of interacting continuua (mixture theory). The equations take the interaction between the fluid and the particles into consideration. Provision is made for the possibility of particle slippage at the boundaries. The equations are simplified assuming that the solid volume fraction varies in the sliding direction alone. Equations are solved for the velocity of the fluid phase and that of the solid phase of the mixture flow in the clearance space of an arbitrary shaped bearing. It is shown that the classical pure fluid case can be recovered as a special case of the solutions presented. Extensive numerical solutions are presented to quantify the effect of particulate solid for a number of pertinent performance parameters for both slider and journal bearings. Included in the results are discussions on the influence of particle slippage on the boundaries as well as the role of the interacting body force between the fluid and solid particles.

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

Leitherer, Claus; Lee, Janice C.; Hernandez, Svea

We report on the detection of Lyman continuum radiation in two nearby starburst galaxies. Tol 0440-381, Tol 1247-232, and Mrk 54 were observed with the Cosmic Origins Spectrograph on board the Hubble Space Telescope . The three galaxies have radial velocities of ∼13,000 km s{sup −1}, permitting a ∼35 Å window on the restframe Lyman continuum shortward of the Milky Way Lyman edge at 912 Å. The chosen instrument configuration using the G140L grating covers the spectral range from 912 to 2000 Å. We developed a dedicated background subtraction method to account for the temporal and spatial background variations ofmore » the detector, which is crucial at the low flux levels around 912 Å. This modified pipeline allowed us to significantly improve the statistical and systematic detector noise and will be made available to the community. We detect Lyman continuum in all three galaxies. However, we conservatively interpret the emission in Tol 0440-381 as an upper limit due to possible contamination by geocoronal Lyman series lines. We determined the current star formation properties from the far-ultraviolet continuum and spectral lines and used synthesis models to predict the Lyman continuum radiation emitted by the current population of hot stars. We discuss various model uncertainties such as, among others, atmospheres and evolution models. Lyman continuum escape fractions were derived from a comparison between the observed and predicted Lyman continuum fluxes. Tol 1247-232, Mrk 54, and Tol 0440-381 have absolute escape fractions of (4.5 ± 1.2)%, (2.5 ± 0.72)%, and <(7.1 ± 1.1)%, respectively.« less

Airborne spectrophotometry of SN 1987A from 1.7 to 12.6 microns - Time history of the dust continuum and line emission

NASA Technical Reports Server (NTRS)

Wooden, Diane H.; Rank, David M.; Bregman, Jesse D.; Witteborn, Fred C.; Tielens, A. G. G. M.; Cohen, Martin; Pinto, Philip A.; Axelrod, Timothy S.

1993-01-01

Spectrophotometric observations of SN 1987A from the Kuiper Airborne Observatory are presented for five epochs at 60, 260, 415, 615, and 775 days after the explosion. The low-resolution (lambda/Delta lambda = 50-100) spectra of SN 1987A are combined with data from other wavelengths to model the continuum, subtract the continuum from the spectra to determine line strengths and reveal molecular bands, separate the atomic continuum radiation from the dust continuum, and derive constraints on the grain temperatures and optical depths. A scenario for the evolution of SN 1987A and that of the ejecta from which it arises is obtained on the basis of the analysis of the continuum emission.

The Multiple Continuum Components in the White-Light Flare of 16 January 2009 on the dM4.5e Star YZ CMi

NASA Astrophysics Data System (ADS)

Kowalski, A. F.; Hawley, S. L.; Holtzman, J. A.; Wisniewski, J. P.; Hilton, E. J.

2012-03-01

The white light during M dwarf flares has long been known to exhibit the broadband shape of a T≈10 000 K blackbody, and the white light in solar-flares is thought to arise primarily from hydrogen recombination. Yet, a current lack of broad-wavelength coverage solar flare spectra in the optical/near-UV region prohibits a direct comparison of the continuum properties to determine if they are indeed so different. New spectroscopic observations of a secondary flare during the decay of a megaflare on the dM4.5e star YZ CMi have revealed multiple components in the white-light continuum of stellar flares, including both a blackbody-like spectrum and a hydrogen-recombination spectrum. One of the most surprising findings is that these two components are anti-correlated in their temporal evolution. We combine initial phenomenological modeling of the continuum components with spectra from radiative hydrodynamic models to show that continuum veiling causes the measured anti-correlation. This modeling allows us to use the components' inferred properties to predict how a similar spatially resolved, multiple-component, white-light continuum might appear using analogies to several solar-flare phenomena. We also compare the properties of the optical stellar flare white light to Ellerman bombs on the Sun.

Bottom-up modeling of damage in heterogeneous quasi-brittle solids

NASA Astrophysics Data System (ADS)

Rinaldi, Antonio

2013-03-01

The theoretical modeling of multisite cracking in quasi-brittle materials is a complex damage problem, hard to model with traditional methods of fracture mechanics due to its multiscale nature and to strain localization induced by microcracks interaction. Macroscale "effective" elastic models can be conveniently applied if a suitable Helmholtz free energy function is identified for a given material scenario. Del Piero and Truskinovsky (Continuum Mech Thermodyn 21:141-171, 2009), among other authors, investigated macroscale continuum solutions capable of matching—in a top-down view—the phenomenology of the damage process for quasi-brittle materials regardless of the microstructure. On the contrary, this paper features a physically based solution method that starts from the direct consideration of the microscale properties and, in a bottom-up view, recovers a continuum elastic description. This procedure is illustrated for a simple one-dimensional problem of this type, a bar modeled stretched by an axial displacement, where the bar is modeled as a 2D random lattice of decohesive spring elements of finite strength. The (microscale) data from simulations are used to identify the "exact" (macro-) damage parameter and to build up the (macro-) Helmholtz function for the equivalent elastic model, bridging the macroscale approach by Del Piero and Truskinovsky. The elastic approach, coupled with microstructural knowledge, becomes a more powerful tool to reproduce a broad class of macroscopic material responses by changing the convexity-concavity of the Helmholtz energy. The analysis points out that mean-field statistics are appropriate prior to damage localization but max-field statistics are better suited in the softening regime up to failure, where microstrain fluctuation needs to be incorporated in the continuum model. This observation is of consequence to revise mean-field damage models from literature and to calibrate Nth gradient continuum models.

Families with burn injury: application in the clinically relevant continuum model.

PubMed

Lehna, Carlee

2011-06-01

This article incorporates the findings from a predominantly qualitative, mixed-method study examining sibling survivors' experiences of a major childhood burn injury into the clinically relevant continuum model as a means of promoting culturally competent and family-centered care. Copyright © 2011 Elsevier Inc. All rights reserved.

Evolution of plastic anisotropy for high-strain-rate computations

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

Schiferl, S.K.; Maudlin, P.J.

1994-12-01

A model for anisotropic material strength, and for changes in the anisotropy due to plastic strain, is described. This model has been developed for use in high-rate, explicit, Lagrangian multidimensional continuum-mechanics codes. The model handles anisotropies in single-phase materials, in particular the anisotropies due to crystallographic texture--preferred orientations of the single-crystal grains. Textural anisotropies, and the changes in these anisotropies, depend overwhelmingly no the crystal structure of the material and on the deformation history. The changes, particularly for a complex deformations, are not amenable to simple analytical forms. To handle this problem, the material model described here includes a texturemore » code, or micromechanical calculation, coupled to a continuum code. The texture code updates grain orientations as a function of tensor plastic strain, and calculates the yield strength in different directions. A yield function is fitted to these yield points. For each computational cell in the continuum simulation, the texture code tracks a particular set of grain orientations. The orientations will change due to the tensor strain history, and the yield function will change accordingly. Hence, the continuum code supplies a tensor strain to the texture code, and the texture code supplies an updated yield function to the continuum code. Since significant texture changes require relatively large strains--typically, a few percent or more--the texture code is not called very often, and the increase in computer time is not excessive. The model was implemented, using a finite-element continuum code and a texture code specialized for hexagonal-close-packed crystal structures. The results for several uniaxial stress problems and an explosive-forming problem are shown.« less

Continuum and three-nucleon force effects on Be 9 energy levels

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

Langhammer, Joachim; Navrátil, Petr; Quaglioni, Sofia

2015-02-05

In this paper, we extend the recently proposed ab initio no-core shell model with continuum to include three-nucleon (3N) interactions beyond the few-body domain. The extended approach allows for the assessment of effects of continuum degrees of freedom as well as of the 3N force in ab initio calculations of structure and reaction observables of p- and lower-sd-shell nuclei. As a first application we concentrate on energy levels of the 9Be system for which all excited states lie above the n- 8Be threshold. For all energy levels, the inclusion of the continuum significantly improves the agreement with experiment, which wasmore » an issue in standard no-core shell model calculations. Furthermore, we find the proper treatment of the continuum indispensable for reliable statements about the quality of the adopted 3N interaction from chiral effective field theory. Finally, in particular, we find the 1/2 + resonance energy, which is of astrophysical interest, in good agreement with experiment.« less

Comparing Multidimensional and Continuum Models of Vocabulary Acquisition: An Empirical Examination of the Vocabulary Knowledge Scale

ERIC Educational Resources Information Center

Stewart, Jeffrey; Batty, Aaron Olaf; Bovee, Nicholas

2012-01-01

Second language vocabulary acquisition has been modeled both as multidimensional in nature and as a continuum wherein the learner's knowledge of a word develops along a cline from recognition through production. In order to empirically examine and compare these models, the authors assess the degree to which the Vocabulary Knowledge Scale (VKS;…

The 'Baldwin Effect' in Wolf-Rayet stars

NASA Technical Reports Server (NTRS)

Morris, Patrick; Conti, Peter S.; Lamers, Henny J. G. L. M.; Koenigsberger, Gloria

1993-01-01

The equivalent widths of a number of emission lines in the spectra of WN-type Wolf-Rayet stars are found to inversely correlate with the luminosity of the underlying continuum. This is the well-known Baldwin Effect that has previously been observed in quasars and some Seyfert I galaxies. The Effect can be inferred from line and continuum predictions in published non-LTE model helium atmospheres and is explainable in terms of differences in wind density among WN stars. Using a simple wind model, we show that the Effect arises from the fact that both the effective radius for the local continuum and the emission measure of the layers above the continuum-forming region depend on the density in the wind. The Effect provides a new method for distance determinations of W-R stars.

Continuum simulation of the discharge of the granular silo: a validation test for the μ(I) visco-plastic flow law.

PubMed

Staron, L; Lagrée, P-Y; Popinet, S

2014-01-01

Using a continuum Navier-Stokes solver with the μ(I) flow law implemented to model the viscous behavior, and the discrete Contact Dynamics algorithm, the discharge of granular silos is simulated in two dimensions from the early stages of the discharge until complete release of the material. In both cases, the Beverloo scaling is recovered. We first do not attempt a quantitative comparison, but focus on the qualitative behavior of velocity and pressure at different locations in the flow. A good agreement for the velocity is obtained in the regions of rapid flows, while areas of slow creep are not entirely captured by the continuum model. The pressure field shows a general good agreement, while bulk deformations are found to be similar in both approaches. The influence of the parameters of the μ(I) flow law is systematically investigated, showing the importance of the dependence on the inertial number I to achieve quantitative agreement between continuum and discrete discharge. However, potential problems involving the systems size, the configuration and "non-local" effects, are suggested. Yet the general ability of the continuum model to reproduce qualitatively the granular behavior is found to be very encouraging.

Calculation of far wing of allowed spectra: The water continuum

NASA Technical Reports Server (NTRS)

Tipping, R. H.; Ma, Q.

1995-01-01

A far-wing line shape theory based on the binary collision and quasistatic approximations that is applicable for both the low- and high-frequency wings of allowed vibrational-rotational lines has been developed. This theory has been applied in order to calculate the frequency and temperature dependence of the continuous absorption coefficient for frequencies up to 10,000 cm(exp -1) for pure H2O and for H2O-N2 mixtures. The calculations are made assuming an interaction potential consisting of an isotropic Lennard-Jones part and the leading long-range anisotropic part, and utilizing the measured line strengths and transition frequencies. The results compare well with existing data, both in magnitude and in temperature dependence. This leads us to the conclusion that although dimer and collision-induced absorptions are present, the primary mechanism responsible for the observed water continuum is the far-wing absorption of allowed lines. Recent progress on near-wing corrections to the theory and validations with recent laboratory measurements are discussed briefly.

Continuum Thermodynamics - Part II: Applications and Examples

NASA Astrophysics Data System (ADS)

Albers, Bettina; Wilmanski, Krzysztof

The intention by writing Part II of the book on continuum thermodynamics was the deepening of some issues covered in Part I as well as a development of certain skills in dealing with practical problems of oscopic processes. However, the main motivation for this part is the presentation of main facets of thermodynamics which appear when interdisciplinary problems are considered. There are many monographs on the subjects of solid mechanics and thermomechanics, on fluid mechanics and on coupled fields but most of them cover only special problems in great details which are characteristic for the chosen field. It is rather seldom that relations between these fields are discussed. This concerns, for instance, large deformations of the skeleton of porous materials with diffusion (e.g. lungs), couplings of deformable particles with the fluid motion in suspensions, couplings of adsorption processes and chemical reactions in immiscible mixtures with diffusion, various multi-component aspects of the motion, e.g. of avalanches, such as segregation processes, etc...

The structure of paranoia in the general population.

PubMed

Bebbington, Paul E; McBride, Orla; Steel, Craig; Kuipers, Elizabeth; Radovanovic, Mirjana; Brugha, Traolach; Jenkins, Rachel; Meltzer, Howard I; Freeman, Daniel

2013-06-01

Psychotic phenomena appear to form a continuum with normal experience and beliefs, and may build on common emotional interpersonal concerns. We tested predictions that paranoid ideation is exponentially distributed and hierarchically arranged in the general population, and that persecutory ideas build on more common cognitions of mistrust, interpersonal sensitivity and ideas of reference. Items were chosen from the Structured Clinical Interview for DSM-IV Axis II Disorders (SCID-II) questionnaire and the Psychosis Screening Questionnaire in the second British National Survey of Psychiatric Morbidity (n = 8580), to test a putative hierarchy of paranoid development using confirmatory factor analysis, latent class analysis and factor mixture modelling analysis. Different types of paranoid ideation ranged in frequency from less than 2% to nearly 30%. Total scores on these items followed an almost perfect exponential distribution (r = 0.99). Our four a priori first-order factors were corroborated (interpersonal sensitivity; mistrust; ideas of reference; ideas of persecution). These mapped onto four classes of individual respondents: a rare, severe, persecutory class with high endorsement of all item factors, including persecutory ideation; a quasi-normal class with infrequent endorsement of interpersonal sensitivity, mistrust and ideas of reference, and no ideas of persecution; and two intermediate classes, characterised respectively by relatively high endorsement of items relating to mistrust and to ideas of reference. The paranoia continuum has implications for the aetiology, mechanisms and treatment of psychotic disorders, while confirming the lack of a clear distinction from normal experiences and processes.

Fundamental equations of a mixture of gas and small spherical solid particles from simple kinetic theory.

NASA Technical Reports Server (NTRS)

Pai, S. I.

1973-01-01

The fundamental equations of a mixture of a gas and pseudofluid of small spherical solid particles are derived from the Boltzmann equation of two-fluid theory. The distribution function of the gas molecules is defined in the same manner as in the ordinary kinetic theory of gases, but the distribution function for the solid particles is different from that of the gas molecules, because it is necessary to take into account the different size and physical properties of solid particles. In the proposed simple kinetic theory, two additional parameters are introduced: one is the radius of the spheres and the other is the instantaneous temperature of the solid particles in the distribution of the solid particles. The Boltzmann equation for each species of the mixture is formally written, and the transfer equations of these Boltzmann equations are derived and compared to the well-known fundamental equations of the mixture of a gas and small solid particles from continuum theory. The equations obtained reveal some insight into various terms in the fundamental equations. For instance, the partial pressure of the pseudofluid of solid particles is not negligible if the volume fraction of solid particles is not negligible as in the case of lunar ash flow.

Assessment of current state of the art in modeling techniques and analysis methods for large space structures

NASA Technical Reports Server (NTRS)

Noor, A. K.

1983-01-01

Advances in continuum modeling, progress in reduction methods, and analysis and modeling needs for large space structures are covered with specific attention given to repetitive lattice trusses. As far as continuum modeling is concerned, an effective and verified analysis capability exists for linear thermoelastic stress, birfurcation buckling, and free vibration problems of repetitive lattices. However, application of continuum modeling to nonlinear analysis needs more development. Reduction methods are very effective for bifurcation buckling and static (steady-state) nonlinear analysis. However, more work is needed to realize their full potential for nonlinear dynamic and time-dependent problems. As far as analysis and modeling needs are concerned, three areas are identified: loads determination, modeling and nonclassical behavior characteristics, and computational algorithms. The impact of new advances in computer hardware, software, integrated analysis, CAD/CAM stems, and materials technology is also discussed.

Time dependent reliability model incorporating continuum damage mechanics for high-temperature ceramics

NASA Technical Reports Server (NTRS)

Duffy, Stephen F.; Gyekenyesi, John P.

1989-01-01

Presently there are many opportunities for the application of ceramic materials at elevated temperatures. In the near future ceramic materials are expected to supplant high temperature metal alloys in a number of applications. It thus becomes essential to develop a capability to predict the time-dependent response of these materials. The creep rupture phenomenon is discussed, and a time-dependent reliability model is outlined that integrates continuum damage mechanics principles and Weibull analysis. Several features of the model are presented in a qualitative fashion, including predictions of both reliability and hazard rate. In addition, a comparison of the continuum and the microstructural kinetic equations highlights a strong resemblance in the two approaches.

An Optimization-based Atomistic-to-Continuum Coupling Method

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

Olson, Derek; Bochev, Pavel B.; Luskin, Mitchell

2014-08-21

In this paper, we present a new optimization-based method for atomistic-to-continuum (AtC) coupling. The main idea is to cast the latter as a constrained optimization problem with virtual Dirichlet controls on the interfaces between the atomistic and continuum subdomains. The optimization objective is to minimize the error between the atomistic and continuum solutions on the overlap between the two subdomains, while the atomistic and continuum force balance equations provide the constraints. Separation, rather then blending of the atomistic and continuum problems, and their subsequent use as constraints in the optimization problem distinguishes our approach from the existing AtC formulations. Finally,more » we present and analyze the method in the context of a one-dimensional chain of atoms modeled using a linearized two-body potential with next-nearest neighbor interactions.« less

Continuum theory of fibrous tissue damage mechanics using bond kinetics: application to cartilage tissue engineering.

PubMed

Nims, Robert J; Durney, Krista M; Cigan, Alexander D; Dusséaux, Antoine; Hung, Clark T; Ateshian, Gerard A

2016-02-06

This study presents a damage mechanics framework that employs observable state variables to describe damage in isotropic or anisotropic fibrous tissues. In this mixture theory framework, damage is tracked by the mass fraction of bonds that have broken. Anisotropic damage is subsumed in the assumption that multiple bond species may coexist in a material, each having its own damage behaviour. This approach recovers the classical damage mechanics formulation for isotropic materials, but does not appeal to a tensorial damage measure for anisotropic materials. In contrast with the classical approach, the use of observable state variables for damage allows direct comparison of model predictions to experimental damage measures, such as biochemical assays or Raman spectroscopy. Investigations of damage in discrete fibre distributions demonstrate that the resilience to damage increases with the number of fibre bundles; idealizing fibrous tissues using continuous fibre distribution models precludes the modelling of damage. This damage framework was used to test and validate the hypothesis that growth of cartilage constructs can lead to damage of the synthesized collagen matrix due to excessive swelling caused by synthesized glycosaminoglycans. Therefore, alternative strategies must be implemented in tissue engineering studies to prevent collagen damage during the growth process.

Continuum theory of fibrous tissue damage mechanics using bond kinetics: application to cartilage tissue engineering

PubMed Central

Nims, Robert J.; Durney, Krista M.; Cigan, Alexander D.; Hung, Clark T.; Ateshian, Gerard A.

2016-01-01

This study presents a damage mechanics framework that employs observable state variables to describe damage in isotropic or anisotropic fibrous tissues. In this mixture theory framework, damage is tracked by the mass fraction of bonds that have broken. Anisotropic damage is subsumed in the assumption that multiple bond species may coexist in a material, each having its own damage behaviour. This approach recovers the classical damage mechanics formulation for isotropic materials, but does not appeal to a tensorial damage measure for anisotropic materials. In contrast with the classical approach, the use of observable state variables for damage allows direct comparison of model predictions to experimental damage measures, such as biochemical assays or Raman spectroscopy. Investigations of damage in discrete fibre distributions demonstrate that the resilience to damage increases with the number of fibre bundles; idealizing fibrous tissues using continuous fibre distribution models precludes the modelling of damage. This damage framework was used to test and validate the hypothesis that growth of cartilage constructs can lead to damage of the synthesized collagen matrix due to excessive swelling caused by synthesized glycosaminoglycans. Therefore, alternative strategies must be implemented in tissue engineering studies to prevent collagen damage during the growth process. PMID:26855751

K-distribution models for gas mixtures in hypersonic nonequilibrium flows

NASA Astrophysics Data System (ADS)

Bansal, Ankit

Calculation of nonequilibrium radiation field in plasmas around a spacecraft entering into an atmosphere at hypersonic velocities is a very complicated and computationally expensive task. The objective of this Dissertation is to collect state-of-the art spectroscopic data for the evaluation of spectral absorption and emission coefficients of atomic and molecular gases, develop efficient and accurate spectral models and databases, and study the effect of radiation on wall heat loads and flowfield around the spacecraft. The most accurate simulation of radiative transport in the shock layer requires calculating the gas properties at a large number of wavelengths and solving the Radiative Transfer Equation (RTE) in a line-by-line (LBL) fashion, which is prohibitively expensive for coupled simulations. A number of k-distribution based spectral models are developed for atomic lines, continuum and molecular bands that allow efficient evaluation of radiative properties and heat loads in hypersonic shock layer plasma. Molecular radiation poses very different challenges than atomic radiation. A molecular spectrum is governed by simultaneous electronic, vibrational and rotational transitions, making the spectrum very strongly dependent on wavelength. In contrast to an atomic spectrum, where line wings play a major role in heat transfer, most of the heat transfer in molecular spectra occurs near line centers. As the first step, k-distribution models are developed separately for atomic and molecular species, taking advantage of the fact that in the Earth's atmosphere the radiative field is dominated by atomic species (N and O) and in Titan's and Mars' atmospheres molecular bands of CN and CO are dominant. There are a number of practical applications where both atomic and molecular species are present, for example, the vacuum-ultra-violet spectrum during Earth's reentry conditions is marked by emission from atomic bound-bound lines and continuum and simultaneous absorption by strong bands of N2. For such cases, a new model is developed for the treatment of gas mixtures containing atomic lines, continuum and molecular bands. Full-spectrum k-distribution (FSK) method provides very accurate results compared to those obtained from the exact line-by-line method. For cases involving more extreme gradients in species concentrations and temperature, full-spectrum k-distribution model is relatively less accurate, and the method is refined by dividing the spectrum into a number of groups or scales, leading to the development of multi-scale models. The detailed methodology of splitting the gas mixture into scales is presented. To utilize the full potential of the k-distribution methods, pre-calculated values of k-distributions are stored in databases, which can later be interpolated at local flow conditions. Accurate and compact part-spectrum k-distribution databases are developed for atomic species and molecular bands. These databases allow users to calculate desired full-spectrum k-distributions through look-up and interpolation. Application of the new spectral models and databases to shock layer plasma radiation is demonstrated by solving the radiative transfer equation along typical one-dimensional flowfields in Earth's, Titan's and Mars' atmospheres. The k-distribution methods are vastly more efficient than the line-by-line method. The efficiency of the method is compared with the line-by-line method by measuring computational times for a number of test problems, showing typical reduction in computational time by a factor of more than 500 for property evaluation and a factor of about 32,000 for the solution of the RTE. A large percentage of radiative energy emitted in the shock-layer is likely to escape the region, resulting in cooling of the shock layer. This may change the flow parameters in the flowfield and, in turn, can affect radiative as well as convective heat loads. A new flow solver is constructed to simulate coupled hypersonic flow-radiation over a reentry vehicle. The flow solver employs a number of existing schemes and tools available in OpenFOAM; along with a number of additional features for high temperature, compressible and chemically reacting flows, and k-distribution models for radiative calculations. The radiative transport is solved with the one-dimensional tangent slab and P1 solvers, and also with the two-dimensional P1 solver. The new solver is applied to simulate flow around an entry vehicle in Martian atmosphere. Results for uncoupled and coupled flow-radiation simulations are presented, highlighting the effects of radiative cooling on flowfield and wall fluxes.

Collocational Processing in Light of the Phraseological Continuum Model: Does Semantic Transparency Matter?

ERIC Educational Resources Information Center

Gyllstad, Henrik; Wolter, Brent

2016-01-01

The present study investigates whether two types of word combinations (free combinations and collocations) differ in terms of processing by testing Howarth's Continuum Model based on word combination typologies from a phraseological tradition. A visual semantic judgment task was administered to advanced Swedish learners of English (n = 27) and…

Comparing and Contrasting American and Japanese Cultural Values Using a Negotiation Continuum Model.

ERIC Educational Resources Information Center

Garrison, Jean A.

A negotiation continuum model can be used to compare and contrast American and Japanese cultural values. Although two basic styles of negotiating--competitive and cooperative--can be identified, there are a number of general principles that govern all negotiations. These include planning and preparing strategies in advance and practicing nonverbal…

A Continuum Model of Social/Sexual Curriculum and Programming Services.

ERIC Educational Resources Information Center

Heler, Ann, Ed.

This packet of materials from the Wayne County (Michigan) Intermediate School District offers a continuum model of social/sexual curriculum and programming services. Materials include: (1) a copy of a district school board policy giving school districts permission to pursue these curriculum areas; (2) staff guidelines for dealing with students…

The May Center for Early Childhood Education: Description of a Continuum of Services Model for Children with Autism.

ERIC Educational Resources Information Center

Campbell, Susan; Cannon, Barbara; Ellis, James T.; Lifter, Karen; Luiselli, James K.; Navalta, Carryl P.; Taras, Marie

1998-01-01

Describes a comprehensive continuum of services model for children with autism developed by a human services agency in Massachusetts, which incorporates these and additional empirically based approaches. Service components, methodologies, and program objectives are described, including representative summary data. Best practice approaches toward…

An experimental comparison between the continuum and single jump descriptions of nonactin-mediated potassium transport through black lipid membranes.

PubMed Central

van Dijk, C; de Levie, R

1985-01-01

The continuum and single jump treatments of ion transport through black lipid membranes predict experimentally distinguishable results, even when the same mechanistic assumptions are made and the same potential-distance profile is used. On the basis of steady-state current-voltage curves for nonactin-mediated transport of potassium ions, we find that the continuum model describes the data accurately, whereas the single jump model fails to do so, for all cases investigated in which capacitance measurements indicate that the membrane thickness varies little with applied potential. PMID:3839420

Multi-Length Scale-Enriched Continuum-Level Material Model for Kevlar-Fiber-Reinforced Polymer-Matrix Composites

DTIC Science & Technology

2012-08-03

is unlimited. Multi-Length Scale-Enriched Continuum-Level Material Model for Kevlar ®-Fiber-Reinforced Polymer-Matrix Composites The views, opinions...12211 Research Triangle Park, NC 27709-2211 ballistics, composites, Kevlar , material models, microstructural defects REPORT DOCUMENTATION PAGE 11... Kevlar ®-Fiber-Reinforced Polymer-Matrix Composites Report Title Fiber-reinforced polymer matrix composite materials display quite complex deformation

Filters for Improvement of Multiscale Data from Atomistic Simulations

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

Gardner, David J.; Reynolds, Daniel R.

Multiscale computational models strive to produce accurate and efficient numerical simulations of systems involving interactions across multiple spatial and temporal scales that typically differ by several orders of magnitude. Some such models utilize a hybrid continuum-atomistic approach combining continuum approximations with first-principles-based atomistic models to capture multiscale behavior. By following the heterogeneous multiscale method framework for developing multiscale computational models, unknown continuum scale data can be computed from an atomistic model. Concurrently coupling the two models requires performing numerous atomistic simulations which can dominate the computational cost of the method. Furthermore, when the resulting continuum data is noisy due tomore » sampling error, stochasticity in the model, or randomness in the initial conditions, filtering can result in significant accuracy gains in the computed multiscale data without increasing the size or duration of the atomistic simulations. In this work, we demonstrate the effectiveness of spectral filtering for increasing the accuracy of noisy multiscale data obtained from atomistic simulations. Moreover, we present a robust and automatic method for closely approximating the optimum level of filtering in the case of additive white noise. By improving the accuracy of this filtered simulation data, it leads to a dramatic computational savings by allowing for shorter and smaller atomistic simulations to achieve the same desired multiscale simulation precision.« less

Filters for Improvement of Multiscale Data from Atomistic Simulations

DOE PAGES

Gardner, David J.; Reynolds, Daniel R.

2017-01-05

Multiscale computational models strive to produce accurate and efficient numerical simulations of systems involving interactions across multiple spatial and temporal scales that typically differ by several orders of magnitude. Some such models utilize a hybrid continuum-atomistic approach combining continuum approximations with first-principles-based atomistic models to capture multiscale behavior. By following the heterogeneous multiscale method framework for developing multiscale computational models, unknown continuum scale data can be computed from an atomistic model. Concurrently coupling the two models requires performing numerous atomistic simulations which can dominate the computational cost of the method. Furthermore, when the resulting continuum data is noisy due tomore » sampling error, stochasticity in the model, or randomness in the initial conditions, filtering can result in significant accuracy gains in the computed multiscale data without increasing the size or duration of the atomistic simulations. In this work, we demonstrate the effectiveness of spectral filtering for increasing the accuracy of noisy multiscale data obtained from atomistic simulations. Moreover, we present a robust and automatic method for closely approximating the optimum level of filtering in the case of additive white noise. By improving the accuracy of this filtered simulation data, it leads to a dramatic computational savings by allowing for shorter and smaller atomistic simulations to achieve the same desired multiscale simulation precision.« less

Multiscale Modeling of Structurally-Graded Materials Using Discrete Dislocation Plasticity Models and Continuum Crystal Plasticity Models

NASA Technical Reports Server (NTRS)

Saether, Erik; Hochhalter, Jacob D.; Glaessgen, Edward H.

2012-01-01

A multiscale modeling methodology that combines the predictive capability of discrete dislocation plasticity and the computational efficiency of continuum crystal plasticity is developed. Single crystal configurations of different grain sizes modeled with periodic boundary conditions are analyzed using discrete dislocation plasticity (DD) to obtain grain size-dependent stress-strain predictions. These relationships are mapped into crystal plasticity parameters to develop a multiscale DD/CP model for continuum level simulations. A polycrystal model of a structurally-graded microstructure is developed, analyzed and used as a benchmark for comparison between the multiscale DD/CP model and the DD predictions. The multiscale DD/CP model follows the DD predictions closely up to an initial peak stress and then follows a strain hardening path that is parallel but somewhat offset from the DD predictions. The difference is believed to be from a combination of the strain rate in the DD simulation and the inability of the DD/CP model to represent non-monotonic material response.

Numerical investigation of non-perturbative kinetic effects of energetic particles on toroidicity-induced Alfvén eigenmodes in tokamaks and stellarators

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

Slaby, Christoph; Könies, Axel; Kleiber, Ralf

2016-09-15

The resonant interaction of shear Alfvén waves with energetic particles is investigated numerically in tokamak and stellarator geometry using a non-perturbative MHD-kinetic hybrid approach. The focus lies on toroidicity-induced Alfvén eigenmodes (TAEs), which are most easily destabilized by a fast-particle population in fusion plasmas. While the background plasma is treated within the framework of an ideal-MHD theory, the drive of the fast particles, as well as Landau damping of the background plasma, is modelled using the drift-kinetic Vlasov equation without collisions. Building on analytical theory, a fast numerical tool, STAE-K, has been developed to solve the resulting eigenvalue problem usingmore » a Riccati shooting method. The code, which can be used for parameter scans, is applied to tokamaks and the stellarator Wendelstein 7-X. High energetic-ion pressure leads to large growth rates of the TAEs and to their conversion into kinetically modified TAEs and kinetic Alfvén waves via continuum interaction. To better understand the physics of this conversion mechanism, the connections between TAEs and the shear Alfvén wave continuum are examined. It is shown that, when energetic particles are present, the continuum deforms substantially and the TAE frequency can leave the continuum gap. The interaction of the TAE with the continuum leads to singularities in the eigenfunctions. To further advance the physical model and also to eliminate the MHD continuum together with the singularities in the eigenfunctions, a fourth-order term connected to radiative damping has been included. The radiative damping term is connected to non-ideal effects of the bulk plasma and introduces higher-order derivatives to the model. Thus, it has the potential to substantially change the nature of the solution. For the first time, the fast-particle drive, Landau damping, continuum damping, and radiative damping have been modelled together in tokamak- as well as in stellarator geometry.« less

The wetland continuum: a conceptual framework for interpreting biological studies

USGS Publications Warehouse

Euliss, N.H.; LaBaugh, J.W.; Fredrickson, L.H.; Mushet, D.M.; Swanson, G.A.; Winter, T.C.; Rosenberry, D.O.; Nelson, R.D.

2004-01-01

We describe a conceptual model, the wetland continuum, which allows wetland managers, scientists, and ecologists to consider simultaneously the influence of climate and hydrologic setting on wetland biological communities. Although multidimensional, the wetland continuum is most easily represented as a two-dimensional gradient, with ground water and atmospheric water constituting the horizontal and vertical axis, respectively. By locating the position of a wetland on both axes of the continuum, the potential biological expression of the wetland can be predicted at any point in time. The model provides a framework useful in the organization and interpretation of biological data from wetlands by incorporating the dynamic changes these systems undergo as a result of normal climatic variation rather than placing them into static categories common to many wetland classification systems. While we developed this model from the literature available for depressional wetlands in the prairie pothole region of North America, we believe the concept has application to wetlands in many other geographic locations.

Continuum Lowering and Fermi-Surface Rising in Strongly Coupled and Degenerate Plasmas

NASA Astrophysics Data System (ADS)

Hu, S. X.

2017-08-01

Continuum lowering is a well known and important physics concept that describes the ionization potential depression (IPD) in plasmas caused by thermal- or pressure-induced ionization of outer-shell electrons. The existing IPD models are often used to characterize plasma conditions and to gauge opacity calculations. Recent precision measurements have revealed deficits in our understanding of continuum lowering in dense hot plasmas. However, these investigations have so far been limited to IPD in strongly coupled but nondegenerate plasmas. Here, we report a first-principles study of the K -edge shifting in both strongly coupled and fully degenerate carbon plasmas, with quantum molecular dynamics calculations based on the all-electron density-functional theory. The resulting K -edge shifting versus plasma density, as a probe to the continuum lowering and the Fermi-surface rising, is found to be significantly different from predictions of existing IPD models. In contrast, a simple model of "single-atom-in-box," developed in this work, accurately predicts K -edge locations as ab initio calculations provide.

Shape dependence of two-cylinder Rényi entropies for free bosons on a lattice

NASA Astrophysics Data System (ADS)

Chojnacki, Leilee; Cook, Caleb Q.; Dalidovich, Denis; Hayward Sierens, Lauren E.; Lantagne-Hurtubise, Étienne; Melko, Roger G.; Vlaar, Tiffany J.

2016-10-01

Universal scaling terms occurring in Rényi entanglement entropies have the potential to bring new understanding to quantum critical points in free and interacting systems. Quantitative comparisons between analytical continuum theories and numerical calculations on lattice models play a crucial role in advancing such studies. In this paper, we exactly calculate the universal two-cylinder shape dependence of entanglement entropies for free bosons on finite-size square lattices, and compare to approximate functions derived in the continuum using several different Ansätze. Although none of these Ansätze are exact in the thermodynamic limit, we find that numerical fits are in good agreement with continuum functions derived using the anti-de Sitter/conformal field theory correspondence, an extensive mutual information model, and a quantum Lifshitz model. We use fits of our lattice data to these functions to calculate universal scalars defined in the thin-cylinder limit, and compare to values previously obtained for the free boson field theory in the continuum.

Kinetic Monte Carlo simulations of ion-induced ripple formation: Dependence on flux, temperature, and defect concentration in the linear regime

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

Chason, E.; Chan, W. L.; Bharathi, M. S.

Low-energy ion bombardment produces spontaneous periodic structures (sputter ripples) on many surfaces. Continuum theories describe the pattern formation in terms of ion-surface interactions and surface relaxation kinetics, but many features of these models (such as defect concentration) are unknown or difficult to determine. In this work, we present results of kinetic Monte Carlo simulations that model surface evolution using discrete atomistic versions of the physical processes included in the continuum theories. From simulations over a range of parameters, we obtain the dependence of the ripple growth rate, wavelength, and velocity on the ion flux and temperature. The results are discussedmore » in terms of the thermally dependent concentration and diffusivity of ion-induced surface defects. We find that in the early stages of ripple formation the simulation results are surprisingly well described by the predictions of the continuum theory, in spite of simplifying approximations used in the continuum model.« less

Mesoscopic and continuum modelling of angiogenesis

PubMed Central

Spill, F.; Guerrero, P.; Alarcon, T.; Maini, P. K.; Byrne, H. M.

2016-01-01

Angiogenesis is the formation of new blood vessels from pre-existing ones in response to chemical signals secreted by, for example, a wound or a tumour. In this paper, we propose a mesoscopic lattice-based model of angiogenesis, in which processes that include proliferation and cell movement are considered as stochastic events. By studying the dependence of the model on the lattice spacing and the number of cells involved, we are able to derive the deterministic continuum limit of our equations and compare it to similar existing models of angiogenesis. We further identify conditions under which the use of continuum models is justified, and others for which stochastic or discrete effects dominate. We also compare different stochastic models for the movement of endothelial tip cells which have the same macroscopic, deterministic behaviour, but lead to markedly different behaviour in terms of production of new vessel cells. PMID:24615007

Multiscale Modeling of Damage Processes in fcc Aluminum: From Atoms to Grains

NASA Technical Reports Server (NTRS)

Glaessgen, E. H.; Saether, E.; Yamakov, V.

2008-01-01

Molecular dynamics (MD) methods are opening new opportunities for simulating the fundamental processes of material behavior at the atomistic level. However, current analysis is limited to small domains and increasing the size of the MD domain quickly presents intractable computational demands. A preferred approach to surmount this computational limitation has been to combine continuum mechanics-based modeling procedures, such as the finite element method (FEM), with MD analyses thereby reducing the region of atomic scale refinement. Such multiscale modeling strategies can be divided into two broad classifications: concurrent multiscale methods that directly incorporate an atomistic domain within a continuum domain and sequential multiscale methods that extract an averaged response from the atomistic simulation for later use as a constitutive model in a continuum analysis.

Conformational Modeling of Continuum Structures in Robotics and Structural Biology: A Review

PubMed Central

Chirikjian, G. S.

2016-01-01

Hyper-redundant (or snakelike) manipulators have many more degrees of freedom than are required to position and orient an object in space. They have been employed in a variety of applications ranging from search-and-rescue to minimally invasive surgical procedures, and recently they even have been proposed as solutions to problems in maintaining civil infrastructure and the repair of satellites. The kinematic and dynamic properties of snakelike robots are captured naturally using a continuum backbone curve equipped with a naturally evolving set of reference frames, stiffness properties, and mass density. When the snakelike robot has a continuum architecture, the backbone curve corresponds with the physical device itself. Interestingly, these same modeling ideas can be used to describe conformational shapes of DNA molecules and filamentous protein structures in solution and in cells. This paper reviews several classes of snakelike robots: (1) hyper-redundant manipulators guided by backbone curves; (2) flexible steerable needles; and (3) concentric tube continuum robots. It is then shown how the same mathematical modeling methods used in these robotics contexts can be used to model molecules such as DNA. All of these problems are treated in the context of a common mathematical framework based on the differential geometry of curves, continuum mechanics, and variational calculus. Both coordinate-dependent Euler-Lagrange formulations and coordinate-free Euler-Poincaré approaches are reviewed. PMID:27030786

Conformational Modeling of Continuum Structures in Robotics and Structural Biology: A Review.

PubMed

Chirikjian, G S

Hyper-redundant (or snakelike) manipulators have many more degrees of freedom than are required to position and orient an object in space. They have been employed in a variety of applications ranging from search-and-rescue to minimally invasive surgical procedures, and recently they even have been proposed as solutions to problems in maintaining civil infrastructure and the repair of satellites. The kinematic and dynamic properties of snakelike robots are captured naturally using a continuum backbone curve equipped with a naturally evolving set of reference frames, stiffness properties, and mass density. When the snakelike robot has a continuum architecture, the backbone curve corresponds with the physical device itself. Interestingly, these same modeling ideas can be used to describe conformational shapes of DNA molecules and filamentous protein structures in solution and in cells. This paper reviews several classes of snakelike robots: (1) hyper-redundant manipulators guided by backbone curves; (2) flexible steerable needles; and (3) concentric tube continuum robots. It is then shown how the same mathematical modeling methods used in these robotics contexts can be used to model molecules such as DNA. All of these problems are treated in the context of a common mathematical framework based on the differential geometry of curves, continuum mechanics, and variational calculus. Both coordinate-dependent Euler-Lagrange formulations and coordinate-free Euler-Poincaré approaches are reviewed.

Comparison of all atom, continuum, and linear fitting empirical models for charge screening effect of aqueous medium surrounding a protein molecule

NASA Astrophysics Data System (ADS)

Takahashi, Takuya; Sugiura, Junnnosuke; Nagayama, Kuniaki

2002-05-01

To investigate the role hydration plays in the electrostatic interactions of proteins, the time-averaged electrostatic potential of the B1 domain of protein G in an aqueous solution was calculated with full atomic molecular dynamics simulations that explicitly considers every atom (i.e., an all atom model). This all atom calculated potential was compared with the potential obtained from an electrostatic continuum model calculation. In both cases, the charge-screening effect was fairly well formulated with an effective relative dielectric constant which increased linearly with increasing charge-charge distance. This simulated linear dependence agrees with the experimentally determined linear relation proposed by Pickersgill. Cut-off approximations for Coulomb interactions failed to reproduce this linear relation. Correlation between the all atom model and the continuum models was found to be better than the respective correlation calculated for linear fitting to the two models. This confirms that the continuum model is better at treating the complicated shapes of protein conformations than the simple linear fitting empirical model. We have tried a sigmoid fitting empirical model in addition to the linear one. When weights of all data were treated equally, the sigmoid model, which requires two fitting parameters, fits results of both the all atom and the continuum models less accurately than the linear model which requires only one fitting parameter. When potential values are chosen as weighting factors, the fitting error of the sigmoid model became smaller, and the slope of both linear fitting curves became smaller. This suggests the screening effect of an aqueous medium within a short range, where potential values are relatively large, is smaller than that expected from the linear fitting curve whose slope is almost 4. To investigate the linear increase of the effective relative dielectric constant, the Poisson equation of a low-dielectric sphere in a high-dielectric medium was solved and charges distributed near the molecular surface were indicated as leading to the apparent linearity.

Multiscale Modeling of Intergranular Fracture in Aluminum: Constitutive Relation For Interface Debonding

NASA Technical Reports Server (NTRS)

Yamakov, V.; Saether, E.; Glaessgen, E. H.

2008-01-01

Intergranular fracture is a dominant mode of failure in ultrafine grained materials. In the present study, the atomistic mechanisms of grain-boundary debonding during intergranular fracture in aluminum are modeled using a coupled molecular dynamics finite element simulation. Using a statistical mechanics approach, a cohesive-zone law in the form of a traction-displacement constitutive relationship, characterizing the load transfer across the plane of a growing edge crack, is extracted from atomistic simulations and then recast in a form suitable for inclusion within a continuum finite element model. The cohesive-zone law derived by the presented technique is free of finite size effects and is statistically representative for describing the interfacial debonding of a grain boundary (GB) interface examined at atomic length scales. By incorporating the cohesive-zone law in cohesive-zone finite elements, the debonding of a GB interface can be simulated in a coupled continuum-atomistic model, in which a crack starts in the continuum environment, smoothly penetrates the continuum-atomistic interface, and continues its propagation in the atomistic environment. This study is a step towards relating atomistically derived decohesion laws to macroscopic predictions of fracture and constructing multiscale models for nanocrystalline and ultrafine grained materials.

Theoretical Calculation and Validation of the Water Vapor Continuum Absorption

NASA Technical Reports Server (NTRS)

Ma, Qiancheng; Tipping, Richard H.

1998-01-01

The primary objective of this investigation is the development of an improved parameterization of the water vapor continuum absorption through the refinement and validation of our existing theoretical formalism. The chief advantage of our approach is the self-consistent, first principles, basis of the formalism which allows us to predict the frequency, temperature and pressure dependence of the continuum absorption as well as provide insights into the physical mechanisms responsible for the continuum absorption. Moreover, our approach is such that the calculated continuum absorption can be easily incorporated into satellite retrieval algorithms and climate models. Accurate determination of the water vapor continuum is essential for the next generation of retrieval algorithms which propose to use the combined constraints of multispectral measurements such as those under development for EOS data analysis (e.g., retrieval algorithms based on MODIS and AIRS measurements); current Pathfinder activities which seek to use the combined constraints of infrared and microwave (e.g., HIRS and MSU) measurements to improve temperature and water profile retrievals, and field campaigns which seek to reconcile spectrally-resolved and broad-band measurements such as those obtained as part of FIRE. Current widely used continuum treatments have been shown to produce spectrally dependent errors, with the magnitude of the error dependent on temperature and abundance which produces errors with a seasonal and latitude dependence. Translated into flux, current water vapor continuum parameterizations produce flux errors of order 10 W/sq m, which compared to the 4 W/sq m magnitude of the greenhouse gas forcing and the 1-2 W/sq m estimated aerosol forcing is certainly climatologically significant and unacceptably large. While it is possible to tune the empirical formalisms, the paucity of laboratory measurements, especially at temperatures of interest for atmospheric applications, preclude tuning, the empirical continuum models over the full spectral range of interest for remote sensing and climate applications. Thus, we propose to further develop and refine our existing, far-wing formalism to provide an improved treatment applicable from the near-infrared through the microwave. Based on the results of this investigation, we will provide to the remote sensing/climate modeling community a practical and accurate tabulation of the continuum absorption covering the near-infrared through the microwave region of the spectrum for the range of temperatures and pressures of interest for atmospheric applications.

Theoretical Calculation and Validation of the Water Vapor Continuum Absorption

NASA Technical Reports Server (NTRS)

Ma, Qiancheng; Tipping, Richard H.

1998-01-01

The primary objective of this investigation is the development of an improved parameterization of the water vapor continuum absorption through the refinement and validation of our existing theoretical formalism. The chief advantage of our approach is the self-consistent, first principles, basis of the formalism which allows us to predict the frequency, temperature and pressure dependence of the continuum absorption as well as provide insights into the physical mechanisms responsible for the continuum absorption. Moreover, our approach is such that the calculated continuum absorption can be easily incorporated into satellite retrieval algorithms and climate models. Accurate determination of the water vapor continuum is essential for the next generation of retrieval algorithms which propose to use the combined constraints of multi-spectral measurements such as those under development for EOS data analysis (e.g., retrieval algorithms based on MODIS and AIRS measurements); current Pathfinder activities which seek to use the combined constraints of infrared and microwave (e.g., HIRS and MSU) measurements to improve temperature and water profile retrievals, and field campaigns which seek to reconcile spectrally-resolved and broad-band measurements such as those obtained as part of FIRE. Current widely used continuum treatments have been shown to produce spectrally dependent errors, with the magnitude of the error dependent on temperature and abundance which produces errors with a seasonal and latitude dependence. Translated into flux, current water vapor continuum parameterizations produce flux errors of order 10 W/ml, which compared to the 4 W/m' magnitude of the greenhouse gas forcing and the 1-2 W/m' estimated aerosol forcing is certainly climatologically significant and unacceptably large. While it is possible to tune the empirical formalisms, the paucity of laboratory measurements, especially at temperatures of interest for atmospheric applications, preclude tuning the empirical continuum models over the full spectral range of interest for remote sensing and climate applications. Thus, we propose to further develop and refine our existing far-wing formalism to provide an improved treatment applicable from the near-infrared through the microwave. Based on the results of this investigation, we will provide to the remote sensing/climate modeling community a practical and accurate tabulation of the continuum absorption covering the near-infrared through the microwave region of the spectrum for the range of temperatures and pressures of interest for atmospheric applications.

Computer simulations and theoretical aspects of the depletion interaction in protein-oligomer mixtures.

PubMed

Boncina, M; Rescic, J; Kalyuzhnyi, Yu V; Vlachy, V

2007-07-21

The depletion interaction between proteins caused by addition of either uncharged or partially charged oligomers was studied using the canonical Monte Carlo simulation technique and the integral equation theory. A protein molecule was modeled in two different ways: either as (i) a hard sphere of diameter 30.0 A with net charge 0, or +5, or (ii) as a hard sphere with discrete charges (depending on the pH of solution) of diameter 45.4 A. The oligomers were pictured as tangentially jointed, uncharged, or partially charged, hard spheres. The ions of a simple electrolyte present in solution were represented by charged hard spheres distributed in the dielectric continuum. In this study we were particularly interested in changes of the protein-protein pair-distribution function, caused by addition of the oligomer component. In agreement with previous studies we found that addition of a nonadsorbing oligomer reduces the phase stability of solution, which is reflected in the shape of the protein-protein pair-distribution function. The value of this function in protein-protein contact increases with increasing oligomer concentration, and is larger for charged oligomers. The range of the depletion interaction and its strength also depend on the length (number of monomer units) of the oligomer chain. The integral equation theory, based on the Wertheim Ornstein-Zernike approach applied in this study, was found to be in fair agreement with Monte Carlo results only for very short oligomers. The computer simulations for a model mimicking the lysozyme molecule (ii) are in qualitative agreement with small-angle neutron experiments for lysozyme-dextran mixtures.

Reactive Blast Waves from Composite Charges

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

Kuhl, A L; Bell, J B; Beckner, V E

2009-10-16

Investigated here is the performance of composite explosives - measured in terms of the blast wave they drive into the surrounding environment. The composite charge configuration studied here was a spherical booster (1/3 charge mass), surrounded by aluminum (Al) powder (2/3 charge mass) at an initial density of {rho}{sub 0} = 0.604 g/cc. The Al powder acts as a fuel but does not detonate - thereby providing an extreme example of a 'non-ideal' explosive (where 2/3 of the charge does not detonate). Detonation of the booster charge creates a blast wave that disperses the Al powder and ignites the ensuingmore » Al-air mixture - thereby forming a two-phase combustion cloud embedded in the explosion. Afterburning of the booster detonation products with air also enhances and promotes the Al-air combustion process. Pressure waves from such reactive blast waves have been measured in bomb calorimeter experiments. Here we describe numerical simulations of those experiments. A Heterogeneous Continuum Model was used to model the dispersion and combustion of the Al particle cloud. It combines the gasdynamic conservation laws for the gas phase with a dilute continuum model for the dispersed phase, as formulated by Nigmatulin. Inter-phase mass, momentum and energy exchange are prescribed by phenomenological models of Khasainov. It incorporates a combustion model based on mass conservation laws for fuel, air and products; source/sink terms are treated in the fast-chemistry limit appropriate for such gasdynamic fields, along with a model for mass transfer from the particle phase to the gas. The model takes into account both the afterburning of the detonation products of the booster with air, and the combustion of the Al particles with air. The model equations were integrated by high-order Godunov schemes for both the gas and particle phases. Adaptive Mesh Refinement (AMR) was used to capture the energy-bearing scales of the turbulent flow on the computational grid, and to track/resolve reaction zones. Numerical simulations of the explosion fields from 1.5-g and 10-kg composite charges were performed. Computed pressure histories (red curve) are compared with measured waveforms (black curves) in Fig. 1. Comparison of these results with a waveform for a non-combustion case in nitrogen (blue curve) demonstrates that a reactive blast wave was formed. Cross-sectional views of the temperature field at various times are presented in Fig. 2, which shows that the flow is turbulent. Initially, combustion occurs at the fuel-air interface, and the energy release rate is controlled by the rate of turbulent mixing. Eventually, oxidizer becomes distributed throughout the cloud via ballistic mixing of the particles with air; energy release then occurs in a distributed combustion mode, and Al particle kinetics controls the energy release rate. Details of the Heterogeneous Continuum Model and results of the numerical simulations of composite charge explosions will be described in the paper.« less

Stochastic simulation tools and continuum models for describing two-dimensional collective cell spreading with universal growth functions

NASA Astrophysics Data System (ADS)

Jin, Wang; Penington, Catherine J.; McCue, Scott W.; Simpson, Matthew J.

2016-10-01

Two-dimensional collective cell migration assays are used to study cancer and tissue repair. These assays involve combined cell migration and cell proliferation processes, both of which are modulated by cell-to-cell crowding. Previous discrete models of collective cell migration assays involve a nearest-neighbour proliferation mechanism where crowding effects are incorporated by aborting potential proliferation events if the randomly chosen target site is occupied. There are two limitations of this traditional approach: (i) it seems unreasonable to abort a potential proliferation event based on the occupancy of a single, randomly chosen target site; and, (ii) the continuum limit description of this mechanism leads to the standard logistic growth function, but some experimental evidence suggests that cells do not always proliferate logistically. Motivated by these observations, we introduce a generalised proliferation mechanism which allows non-nearest neighbour proliferation events to take place over a template of r≥slant 1 concentric rings of lattice sites. Further, the decision to abort potential proliferation events is made using a crowding function, f(C), which accounts for the density of agents within a group of sites rather than dealing with the occupancy of a single randomly chosen site. Analysing the continuum limit description of the stochastic model shows that the standard logistic source term, λ C(1-C), where λ is the proliferation rate, is generalised to a universal growth function, λ C f(C). Comparing the solution of the continuum description with averaged simulation data indicates that the continuum model performs well for many choices of f(C) and r. For nonlinear f(C), the quality of the continuum-discrete match increases with r.

Stochastic simulation tools and continuum models for describing two-dimensional collective cell spreading with universal growth functions.

PubMed

Jin, Wang; Penington, Catherine J; McCue, Scott W; Simpson, Matthew J

2016-10-07

Two-dimensional collective cell migration assays are used to study cancer and tissue repair. These assays involve combined cell migration and cell proliferation processes, both of which are modulated by cell-to-cell crowding. Previous discrete models of collective cell migration assays involve a nearest-neighbour proliferation mechanism where crowding effects are incorporated by aborting potential proliferation events if the randomly chosen target site is occupied. There are two limitations of this traditional approach: (i) it seems unreasonable to abort a potential proliferation event based on the occupancy of a single, randomly chosen target site; and, (ii) the continuum limit description of this mechanism leads to the standard logistic growth function, but some experimental evidence suggests that cells do not always proliferate logistically. Motivated by these observations, we introduce a generalised proliferation mechanism which allows non-nearest neighbour proliferation events to take place over a template of [Formula: see text] concentric rings of lattice sites. Further, the decision to abort potential proliferation events is made using a crowding function, f(C), which accounts for the density of agents within a group of sites rather than dealing with the occupancy of a single randomly chosen site. Analysing the continuum limit description of the stochastic model shows that the standard logistic source term, [Formula: see text], where λ is the proliferation rate, is generalised to a universal growth function, [Formula: see text]. Comparing the solution of the continuum description with averaged simulation data indicates that the continuum model performs well for many choices of f(C) and r. For nonlinear f(C), the quality of the continuum-discrete match increases with r.

Cross-continuum Care Continuity: Achieving Seamless Care and Managing Comorbidities.

PubMed

Boston-Fleischhauer, Carol; Rose, Robert; Hartwig, Laurie

As healthcare systems continue to design care models responsive to payment changes and the assumption of clinical and financial risk, the need exists for a comprehensive approach to address cross-continuum care transitions. This article will highlight key learnings from the Nurse Executive Center's research on achieving care continuity. The business case for developing a cross-continuum care transition strategy will be discussed, as well as systemic enablers for the achievement of seamless care. A case study example of 1 system's solution for supporting the multiple comorbid patient population as part of its cross-continuum care transition strategy will be examined.

SEACAS Theory Manuals: Part II. Nonlinear Continuum Mechanics

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

Attaway, S.W.; Laursen, T.A.; Zadoks, R.I.

1998-09-01

This report summarizes the key continuum mechanics concepts required for the systematic prescription and numerical solution of finite deformation solid mechanics problems. Topics surveyed include measures of deformation appropriate for media undergoing large deformations, stress measures appropriate for such problems, balance laws and their role in nonlinear continuum mechanics, the role of frame indifference in description of large deformation response, and the extension of these theories to encompass two dimensional idealizations, structural idealizations, and rigid body behavior. There are three companion reports that describe the problem formulation, constitutive modeling, and finite element technology for nonlinear continuum mechanics systems.

Microstructural comparison of the kinematics of discrete and continuum dislocations models

NASA Astrophysics Data System (ADS)

Sandfeld, Stefan; Po, Giacomo

2015-12-01

The Continuum Dislocation Dynamics (CDD) theory and the Discrete Dislocation Dynamics (DDD) method are compared based on concise mathematical formulations of the coarse graining of discrete data. A numerical tool for converting from a discrete to a continuum representation of a given dislocation configuration is developed, which allows to directly compare both simulation approaches based on continuum quantities (e.g. scalar density, geometrically necessary densities, mean curvature). Investigating the evolution of selected dislocation configurations within analytically given velocity fields for both DDD and CDD reveals that CDD contains a surprising number of important microstructural details.

Spiraling down the river continuum: stream ecology and the U-shaped curve

Treesearch

Jackson R. Webster

2007-01-01

The spiraling concept provides an explicit approach to modeling the longitudinal linkages within a river continuum. I developed a spiraling-based model for particulate organic C dynamics in the Little Tennessee River to synthesize existing data and to illustrate our current understanding of ecosystem processes in river ecosystems. The Little Tennessee River is a medium...

Breakdown parameter for kinetic modeling of multiscale gas flows.

PubMed

Meng, Jianping; Dongari, Nishanth; Reese, Jason M; Zhang, Yonghao

2014-06-01

Multiscale methods built purely on the kinetic theory of gases provide information about the molecular velocity distribution function. It is therefore both important and feasible to establish new breakdown parameters for assessing the appropriateness of a fluid description at the continuum level by utilizing kinetic information rather than macroscopic flow quantities alone. We propose a new kinetic criterion to indirectly assess the errors introduced by a continuum-level description of the gas flow. The analysis, which includes numerical demonstrations, focuses on the validity of the Navier-Stokes-Fourier equations and corresponding kinetic models and reveals that the new criterion can consistently indicate the validity of continuum-level modeling in both low-speed and high-speed flows at different Knudsen numbers.

Multiscale Fiber Kinking: Computational Micromechanics and a Mesoscale Continuum Damage Mechanics Models

NASA Technical Reports Server (NTRS)

Herraez, Miguel; Bergan, Andrew C.; Gonzalez, Carlos; Lopes, Claudio S.

2017-01-01

In this work, the fiber kinking phenomenon, which is known as the failure mechanism that takes place when a fiber reinforced polymer is loaded under longitudinal compression, is studied. A computational micromechanics model is employed to interrogate the assumptions of a recently developed mesoscale continuum damage mechanics (CDM) model for fiber kinking based on the deformation gradient decomposition (DGD) and the LaRC04 failure criteria.

Ionized absorbers, ionized emitters, and the X-ray spectrum of active galactic nuclei

NASA Technical Reports Server (NTRS)

Netzer, Hagai

1993-01-01

Broad absorption features are common in the X-ray spectrum of low-luminosity AGNs. The features have been modeled by leaky neutral absorbers or by highly ionized gas that completely occult the continuum source. Such models are incomplete since they do not take into account all the physical processes in the gas. In particular, no previous model included the X-ray emission by the ionized absorbing gas and the reflection of the continuum source radiation. The present work discusses the emission, absorption, and reflection properties of photoionized gases with emphasis on conditions thought to prevail in AGNs. It shows that such gas is likely to produce intense X-ray line and continuum radiation and to reflect a sizable fraction of the nonstellar continuum at all energies. If such gas is indeed responsible for the observed X-ray absorption, then absorption edges are much weaker than commonly assumed, and some residual X-ray continuum is likely to be observed even if the line of sight is completely blocked. Moreover, X-ray emission features may show up in sources not showing X-ray absorption. This has immense consequences for medium-resolution X-ray missions, such as BBXRT and Astro-D, and for the planned high-resolution experiments on board XMM and AXAF.

A Geometrically Nonlinear Phase Field Theory of Brittle Fracture

DTIC Science & Technology

2014-10-01

of crack propagation. Philos Mag 91:75–95 Sun X, Khaleel M (2004) Modeling of glass fracture damage using continuum damage mechanics -static spherical...elastic fracture mechanics ). Engineering finite element (FE) simula- tions often invoke continuum damage mechanics the- ories, wherein the tangent...stiffness of a material ele- ment degrades as “damage” accumulates.Conventional continuum damage mechanics theories (Clayton and McDowell 2003, 2004; Sun and

Series Pneumatic Artificial Muscles (sPAMs) and Application to a Soft Continuum Robot.

PubMed

Greer, Joseph D; Morimoto, Tania K; Okamura, Allison M; Hawkes, Elliot W

2017-01-01

We describe a new series pneumatic artificial muscle (sPAM) and its application as an actuator for a soft continuum robot. The robot consists of three sPAMs arranged radially round a tubular pneumatic backbone. Analogous to tendons, the sPAMs exert a tension force on the robot's pneumatic backbone, causing bending that is approximately constant curvature. Unlike a traditional tendon driven continuum robot, the robot is entirely soft and contains no hard components, making it safer for human interaction. Models of both the sPAM and soft continuum robot kinematics are presented and experimentally verified. We found a mean position accuracy of 5.5 cm for predicting the end-effector position of a 42 cm long robot with the kinematic model. Finally, closed-loop control is demonstrated using an eye-in-hand visual servo control law which provides a simple interface for operation by a human. The soft continuum robot with closed-loop control was found to have a step-response rise time and settling time of less than two seconds.

Series Pneumatic Artificial Muscles (sPAMs) and Application to a Soft Continuum Robot

PubMed Central

Greer, Joseph D.; Morimoto, Tania K.; Okamura, Allison M.; Hawkes, Elliot W.

2017-01-01

We describe a new series pneumatic artificial muscle (sPAM) and its application as an actuator for a soft continuum robot. The robot consists of three sPAMs arranged radially round a tubular pneumatic backbone. Analogous to tendons, the sPAMs exert a tension force on the robot’s pneumatic backbone, causing bending that is approximately constant curvature. Unlike a traditional tendon driven continuum robot, the robot is entirely soft and contains no hard components, making it safer for human interaction. Models of both the sPAM and soft continuum robot kinematics are presented and experimentally verified. We found a mean position accuracy of 5.5 cm for predicting the end-effector position of a 42 cm long robot with the kinematic model. Finally, closed-loop control is demonstrated using an eye-in-hand visual servo control law which provides a simple interface for operation by a human. The soft continuum robot with closed-loop control was found to have a step-response rise time and settling time of less than two seconds. PMID:29379672

Hybrid continuum-coarse-grained modeling of erythrocytes

NASA Astrophysics Data System (ADS)

Lyu, Jinming; Chen, Paul G.; Boedec, Gwenn; Leonetti, Marc; Jaeger, Marc

2018-06-01

The red blood cell (RBC) membrane is a composite structure, consisting of a phospholipid bilayer and an underlying membrane-associated cytoskeleton. Both continuum and particle-based coarse-grained RBC models make use of a set of vertices connected by edges to represent the RBC membrane, which can be seen as a triangular surface mesh for the former and a spring network for the latter. Here, we present a modeling approach combining an existing continuum vesicle model with a coarse-grained model for the cytoskeleton. Compared to other two-component approaches, our method relies on only one mesh, representing the cytoskeleton, whose velocity in the tangential direction of the membrane may be different from that of the lipid bilayer. The finitely extensible nonlinear elastic (FENE) spring force law in combination with a repulsive force defined as a power function (POW), called FENE-POW, is used to describe the elastic properties of the RBC membrane. The mechanical interaction between the lipid bilayer and the cytoskeleton is explicitly computed and incorporated into the vesicle model. Our model includes the fundamental mechanical properties of the RBC membrane, namely fluidity and bending rigidity of the lipid bilayer, and shear elasticity of the cytoskeleton while maintaining surface-area and volume conservation constraint. We present three simulation examples to demonstrate the effectiveness of this hybrid continuum-coarse-grained model for the study of RBCs in fluid flows.

Constitutive Modeling of Nanotube/Polymer Composites with Various Nanotube Orientations

NASA Technical Reports Server (NTRS)

Odegard, Gregory M.; Gates, Thomas S.

2002-01-01

In this study, a technique has been proposed for developing constitutive models for polymer composite systems reinforced with single-walled carbon nanotubes (SWNT) with various orientations with respect to the bulk material coordinates. A nanotube, the local polymer adjacent to the nanotube, and the nanotube/polymer interface have been modeled as an equivalent-continuum fiber by using an equivalent-continuum modeling method. The equivalent-continuum fiber accounts for the local molecular structure and bonding information and serves as a means for incorporating micromechanical analyses for the prediction of bulk mechanical properties of SWNT/polymer composite. As an example, the proposed approach is used for the constitutive modeling of a SWNT/LaRC-SI (with a PmPV interface) composite system, with aligned nanotubes, three-dimensionally randomly oriented nanotubes, and nanotubes oriented with varying degrees of axisymmetry. It is shown that the Young s modulus is highly dependent on the SWNT orientation distribution.

Mechanics of low-dimensional carbon nanostructures: Atomistic, continuum, and multi-scale approaches

NASA Astrophysics Data System (ADS)

Mahdavi, Arash

A new multiscale modeling technique called the Consistent Atomic-scale Finite Element (CAFE) method is introduced. Unlike traditional approaches for linking the atomic structure to its equivalent continuum, this method directly connects the atomic degrees of freedom to a reduced set of finite element degrees of freedom without passing through an intermediate homogenized continuum. As a result, there is no need to introduce stress and strain measures at the atomic level. The Tersoff-Brenner interatomic potential is used to calculate the consistent tangent stiffness matrix of the structure. In this finite element formulation, all local and non-local interactions between carbon atoms are taken into account using overlapping finite elements. In addition, a consistent hierarchical finite element modeling technique is developed for adaptively coarsening and refining the mesh over different parts of the model. This process is consistent with the underlying atomic structure and, by refining the mesh to the scale of atomic spacing, molecular dynamic results can be recovered. This method is valid across the scales and can be used to concurrently model atomistic and continuum phenomena so, in contrast with most other multi-scale methods, there is no need to introduce artificial boundaries for coupling atomistic and continuum regions. Effect of the length scale of the nanostructure is also included in the model by building the hierarchy of elements from bottom up using a finite size atom cluster as the building block. To be consistent with the bravais multi-lattice structure of sp2-bonded carbon, two independent displacement fields are used for reducing the order of the model. Sparse structure of the stiffness matrix of these nanostructures is exploited to reduce the memory requirement and to speed up the formation of the system matrices and solution of the equilibrium equations. Applicability of the method is shown with several examples of the nonlinear mechanics of carbon nanotubes and carbon nanocones subject to different loadings and boundary conditions. This finite element technique is also used to study the natural frequencies of low-dimensional carbon nanostructures and comparing the results with those of a homogenized isotropic continuum shell. Conclusion is that, replacing the atomic lattice with an isotropic continuum shell for a graphene sheet does not significantly affect the vibration frequencies while in the case of carbon nanotubes and carbon nanocones there is a significant difference between the natural frequencies of the atomistic model and its continuum counterpart. In the case of the carbon nanotube, continuum model successfully captures the beam bending vibration modes while overestimating frequencies of the modes in which the cross-section undergoes significant deformation. Furthermore, in the case of carbon nanotubes, the continuum shell exhibits a torsional mode which appears to be an artifact resulting from the small nominal thickness typically used in the continuum shell approximation of these nanostructures. Results of this study indicate that isotropic continuum shell models, while simple and useful in static analysis, cannot accurately predict the vibration frequencies of these nanostructures. We have studied the bistable nature of single-walled carbon nanotubes by investigating the change in the tube's energy as it is compressed between flat rigid indenters of various widths. Assuming the nanotube deformed uniformly along its length and modeling the cross-section as an inextensible, non-linear beam we found that tubes with a radius greater than 12 A are bistable and that tubes with a radius greater than 25 A have a lower energy in the collapsed state than in the inflated state. The difference in energy between the collapsed and inflated states decreases nearly linearly with increasing tube radius. While the inflated state remains stable for tubes of all diameters, the energy barrier keeping the tube from collapsing approaches zero as the tube radius increases. We also demonstrate why collapse with a wide indenter may be difficult to observe in narrow tubes. A reduced-order model is developed for the dynamics of the carbon nanotube atomic force microscope probes. Bending behavior of the nanotube probe is modeled using Euler's elastica. A nonlinear moment-curvature relationship is implemeneted to account for the ovalization of the cross section of the nanotube during bending. Van der Waal forces acting between tube and the substrate is integrated over the surface of the tube and used as distributed follower forces acting on the equivalent elastica. Approximating the behavior of the nanotube with an elastica proved to be a very effiecient technique for modeling these nanostructures.

Relationships of soil, grass, and bedrock over the Kaweah serpentine melange through spectral mixture analysis of AVIRIS data

NASA Technical Reports Server (NTRS)

Mustard, John F.

1991-01-01

A linear mixing model is used to model the spectral variability of an AVIRIS scene from the western foothills of the Sierra Nevada and calibrate these radiance data to reflectance. Five spectral endmembers from the AVIRIS data, plus an ideal 'shade' endmember were required to model the continuum reflectance of each pixel in the image. Three of the endmembers were interpreted to model the surface constituents green vegetation, dry grass, and illumination. These are the main transient surface constituents that are expected to change with shifts in land use or climatic influences and viewing conditions ('shade' only). The spectral distinction between the other three endmembers is very small, yet the spatial distributions are coherent and interpretable. These distributions cross anthropogenic and vegetation boundaries and are best interpreted as different soil types. Comparison of the fraction images to the bedrock geology maps indicates that substrate composition must be a factor contributing to the spectral properties of these endmembers. Detailed examination of the reflectance spectra of the three soil endmembers reveals that differences in the amount of ferric and ferrous iron and/or organic constituents in the soils is largely responsible for the differences in spectral properties of these endmembers.

Ranges of applicability for the continuum beam model in the mechanics of carbon nanotubes and nanorods

NASA Technical Reports Server (NTRS)

Harik, V. M.

2001-01-01

Limitations in the validity of the continuum beam model for carbon nanotubes (NTs) and nanorods are examined. Applicability of all assumptions used in the model is restricted by the two criteria for geometric parameters that characterize the structure of NTs. The key non-dimensional parameters that control the NT buckling behavior are derived via dimensional analysis of the nanomechanical problem. A mechanical law of geometric similitude for NT buckling is extended from continuum mechanics for different molecular structures. A model applicability map, where two classes of beam-like NTs are identified, is constructed for distinct ranges of non-dimensional parameters. Expressions for the critical buckling loads and strains are tailored for two classes of NTs and compared with the data provided by the molecular dynamics simulations. copyright 2001 Elsevier Science Ltd. All rights reserved.

Quantum mechanical/molecular mechanical/continuum style solvation model: time-dependent density functional theory.

PubMed

Thellamurege, Nandun M; Cui, Fengchao; Li, Hui

2013-08-28

A combined quantum mechanical/molecular mechanical/continuum (QM/MMpol/C) style method is developed for time-dependent density functional theory (TDDFT, including long-range corrected TDDFT) method, induced dipole polarizable force field, and induced surface charge continuum model. Induced dipoles and induced charges are included in the TDDFT equations to solve for the transition energies, relaxed density, and transition density. Analytic gradient is derived and implemented for geometry optimization and molecular dynamics simulation. QM/MMpol/C style DFT and TDDFT methods are used to study the hydrogen bonding of the photoactive yellow protein chromopore in ground state and excited state.

High-order continuum kinetic method for modeling plasma dynamics in phase space

DOE PAGES

Vogman, G. V.; Colella, P.; Shumlak, U.

2014-12-15

Continuum methods offer a high-fidelity means of simulating plasma kinetics. While computationally intensive, these methods are advantageous because they can be cast in conservation-law form, are not susceptible to noise, and can be implemented using high-order numerical methods. Advances in continuum method capabilities for modeling kinetic phenomena in plasmas require the development of validation tools in higher dimensional phase space and an ability to handle non-cartesian geometries. To that end, a new benchmark for validating Vlasov-Poisson simulations in 3D (x,v x,v y) is presented. The benchmark is based on the Dory-Guest-Harris instability and is successfully used to validate a continuummore » finite volume algorithm. To address challenges associated with non-cartesian geometries, unique features of cylindrical phase space coordinates are described. Preliminary results of continuum kinetic simulations in 4D (r,z,v r,v z) phase space are presented.« less

A multiscale MD-FE model of diffusion in composite media with internal surface interaction based on numerical homogenization procedure.

PubMed

Kojic, M; Milosevic, M; Kojic, N; Kim, K; Ferrari, M; Ziemys, A

2014-02-01

Mass transport by diffusion within composite materials may depend not only on internal microstructural geometry, but also on the chemical interactions between the transported substance and the material of the microstructure. Retrospectively, there is a gap in methods and theory to connect material microstructure properties with macroscale continuum diffusion characteristics. Here we present a new hierarchical multiscale model for diffusion within composite materials that couples material microstructural geometry and interactions between diffusing particles and the material matrix. This model, which bridges molecular dynamics (MD) and the finite element (FE) method, is employed to construct a continuum diffusion model based on a novel numerical homogenization procedure. The procedure is general and robust for evaluating constitutive material parameters of the continuum model. These parameters include the traditional bulk diffusion coefficients and, additionally, the distances from the solid surface accounting for surface interaction effects. We implemented our models to glucose diffusion through the following two geometrical/material configurations: tightly packed silica nanospheres, and a complex fibrous structure surrounding nanospheres. Then, rhodamine 6G diffusion analysis through an aga-rose gel network was performed, followed by a model validation using our experimental results. The microstructural model, numerical homogenization and continuum model offer a new platform for modeling and predicting mass diffusion through complex biological environment and within composite materials that are used in a wide range of applications, like drug delivery and nanoporous catalysts.

A multiscale MD–FE model of diffusion in composite media with internal surface interaction based on numerical homogenization procedure

PubMed Central

Kojic, M.; Milosevic, M.; Kojic, N.; Kim, K.; Ferrari, M.; Ziemys, A.

2014-01-01

Mass transport by diffusion within composite materials may depend not only on internal microstructural geometry, but also on the chemical interactions between the transported substance and the material of the microstructure. Retrospectively, there is a gap in methods and theory to connect material microstructure properties with macroscale continuum diffusion characteristics. Here we present a new hierarchical multiscale model for diffusion within composite materials that couples material microstructural geometry and interactions between diffusing particles and the material matrix. This model, which bridges molecular dynamics (MD) and the finite element (FE) method, is employed to construct a continuum diffusion model based on a novel numerical homogenization procedure. The procedure is general and robust for evaluating constitutive material parameters of the continuum model. These parameters include the traditional bulk diffusion coefficients and, additionally, the distances from the solid surface accounting for surface interaction effects. We implemented our models to glucose diffusion through the following two geometrical/material configurations: tightly packed silica nanospheres, and a complex fibrous structure surrounding nanospheres. Then, rhodamine 6G diffusion analysis through an aga-rose gel network was performed, followed by a model validation using our experimental results. The microstructural model, numerical homogenization and continuum model offer a new platform for modeling and predicting mass diffusion through complex biological environment and within composite materials that are used in a wide range of applications, like drug delivery and nanoporous catalysts. PMID:24578582

Atomistic to continuum modeling of solidification microstructures

DOE PAGES

Karma, Alain; Tourret, Damien

2015-09-26

We summarize recent advances in modeling of solidification microstructures using computational methods that bridge atomistic to continuum scales. We first discuss progress in atomistic modeling of equilibrium and non-equilibrium solid–liquid interface properties influencing microstructure formation, as well as interface coalescence phenomena influencing the late stages of solidification. The latter is relevant in the context of hot tearing reviewed in the article by M. Rappaz in this issue. We then discuss progress to model microstructures on a continuum scale using phase-field methods. We focus on selected examples in which modeling of 3D cellular and dendritic microstructures has been directly linked tomore » experimental observations. Finally, we discuss a recently introduced coarse-grained dendritic needle network approach to simulate the formation of well-developed dendritic microstructures. The approach reliably bridges the well-separated scales traditionally simulated by phase-field and grain structure models, hence opening new avenues for quantitative modeling of complex intra- and inter-grain dynamical interactions on a grain scale.« less

Sibutramine characterization and solubility, a theoretical study

NASA Astrophysics Data System (ADS)

Aceves-Hernández, Juan M.; Nicolás Vázquez, Inés; Hinojosa-Torres, Jaime; Penieres Carrillo, Guillermo; Arroyo Razo, Gabriel; Miranda Ruvalcaba, René

2013-04-01

Solubility data from sibutramine (SBA) in a family of alcohols were obtained at different temperatures. Sibutramine was characterized by using thermal analysis and X-ray diffraction technique. Solubility data were obtained by the saturation method. The van't Hoff equation was used to obtain the theoretical solubility values and the ideal solvent activity coefficient. No polymorphic phenomena were found from the X-ray diffraction analysis, even though this compound is a racemic mixture of (+) and (-) enantiomers. Theoretical calculations showed that the polarisable continuum model was able to reproduce the solubility and stability of sibutramine molecule in gas phase, water and a family of alcohols at B3LYP/6-311++G (d,p) level of theory. Dielectric constant, dipolar moment and solubility in water values as physical parameters were used in those theoretical calculations for explaining that behavior. Experimental and theoretical results were compared and good agreement was obtained. Sibutramine solubility increased from methanol to 1-octanol in theoretical and experimental results.

Continuum electromechanical modeling of protein-membrane interactions

NASA Astrophysics Data System (ADS)

Zhou, Y. C.; Lu, Benzhuo; Gorfe, Alemayehu A.

2010-10-01

A continuum electromechanical model is proposed to describe the membrane curvature induced by electrostatic interactions in a solvated protein-membrane system. The model couples the macroscopic strain energy of membrane and the electrostatic solvation energy of the system, and equilibrium membrane deformation is obtained by minimizing the electroelastic energy functional with respect to the dielectric interface. The model is illustrated with the systems with increasing geometry complexity and captures the sensitivity of membrane curvature to the permanent and mobile charge distributions.

Models for twistable elastic polymers in Brownian dynamics, and their implementation for LAMMPS.

PubMed

Brackley, C A; Morozov, A N; Marenduzzo, D

2014-04-07

An elastic rod model for semi-flexible polymers is presented. Theory for a continuum rod is reviewed, and it is shown that a popular discretised model used in numerical simulations gives the correct continuum limit. Correlation functions relating to both bending and twisting of the rod are derived for both continuous and discrete cases, and results are compared with numerical simulations. Finally, two possible implementations of the discretised model in the multi-purpose molecular dynamics software package LAMMPS are described.

RXTE Observation of the Tycho Supernova Remnant

NASA Technical Reports Server (NTRS)

The, Lih-Sin

1998-01-01

SN1006 [4] and Cas A [1, 9] supernova remnants have been shown convincingly to have a hard X-ray power-law continuum. This continuum is thought to be the synchrotron radiation from accelerated electrons of approx. 100 TeV at the shock fronts. Our goal of AO2 RXTE observation is to detect the hard X-ray continuum and to determine the nature of the continuum from Tycho SNR. A detection of a power-law continuum from Tycho SNR can strongly argue for SNRs are the source of cosmic rays with the first order Fermi acceleration as the energizing process. We report the results of our AO2 RXTE 1 x 10(exp 5) sec observation of Tycho SNR. We detect two components of the X-ray spectrum from Tycho SNR both at better than 3 omega confidence. The best two component models are: bremsstrahlung (kT=2.67 +/- 0.13 keV) + bremsstrahlung (kT=7.07 +/- 2.21/1.72 keV) or bremsstrahlung (kT=2.36 +/- 0.21/0.57 keV) + power-law (gamma=2.58 +/- 0.12/0.09 ). This result is an improvement compaxed with the previous most sensitive X-ray measurements by Ginga which shows Tycho's observed X-ray continuum requires a two-component model to yield acceptable fits with the hard component parameters being highly uncertain. Our RXTE measurements constrain all parameter within 3o, ranges. However, we cannot yet distinguish between thermal and nonthermal models for the hard component. In the followings, we describe what we accomplished in the period covered by the grant proposal.

Stellar Absorption Line Analysis of Local Star-forming Galaxies: The Relation between Stellar Mass, Metallicity, Dust Attenuation, and Star Formation Rate

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

Jabran Zahid, H.; Kudritzki, Rolf-Peter; Ho, I-Ting

We analyze the optical continuum of star-forming galaxies in the Sloan Digital Sky Survey by fitting stacked spectra with stellar population synthesis models to investigate the relation between stellar mass, stellar metallicity, dust attenuation, and star formation rate. We fit models calculated with star formation and chemical evolution histories that are derived empirically from multi-epoch observations of the stellar mass–star formation rate and the stellar mass–gas-phase metallicity relations, respectively. We also fit linear combinations of single-burst models with a range of metallicities and ages. Star formation and chemical evolution histories are unconstrained for these models. The stellar mass–stellar metallicity relationsmore » obtained from the two methods agree with the relation measured from individual supergiant stars in nearby galaxies. These relations are also consistent with the relation obtained from emission-line analysis of gas-phase metallicity after accounting for systematic offsets in the gas-phase metallicity. We measure dust attenuation of the stellar continuum and show that its dependence on stellar mass and star formation rate is consistent with previously reported results derived from nebular emission lines. However, stellar continuum attenuation is smaller than nebular emission line attenuation. The continuum-to-nebular attenuation ratio depends on stellar mass and is smaller in more massive galaxies. Our consistent analysis of stellar continuum and nebular emission lines paves the way for a comprehensive investigation of stellar metallicities of star-forming and quiescent galaxies.« less

Statistical Model of Dynamic Markers of the Alzheimer's Pathological Cascade.

PubMed

Balsis, Steve; Geraci, Lisa; Benge, Jared; Lowe, Deborah A; Choudhury, Tabina K; Tirso, Robert; Doody, Rachelle S

2018-05-05

Alzheimer's disease (AD) is a progressive disease reflected in markers across assessment modalities, including neuroimaging, cognitive testing, and evaluation of adaptive function. Identifying a single continuum of decline across assessment modalities in a single sample is statistically challenging because of the multivariate nature of the data. To address this challenge, we implemented advanced statistical analyses designed specifically to model complex data across a single continuum. We analyzed data from the Alzheimer's Disease Neuroimaging Initiative (ADNI; N = 1,056), focusing on indicators from the assessments of magnetic resonance imaging (MRI) volume, fluorodeoxyglucose positron emission tomography (FDG-PET) metabolic activity, cognitive performance, and adaptive function. Item response theory was used to identify the continuum of decline. Then, through a process of statistical scaling, indicators across all modalities were linked to that continuum and analyzed. Findings revealed that measures of MRI volume, FDG-PET metabolic activity, and adaptive function added measurement precision beyond that provided by cognitive measures, particularly in the relatively mild range of disease severity. More specifically, MRI volume, and FDG-PET metabolic activity become compromised in the very mild range of severity, followed by cognitive performance and finally adaptive function. Our statistically derived models of the AD pathological cascade are consistent with existing theoretical models.

Spectroscopic and chemical-kinetic analysis of the phases of HCCI autoignition and combustion for single- and two-stage ignition fuels

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

Hwang, Wontae; Dec, John; Sjoeberg, Magnus

The temporal phases of autoignition and combustion in an HCCI engine have been investigated in both an all-metal engine and a matching optical engine. Gasoline, a primary reference fuel mixture (PRF80), and several representative real-fuel constituents were examined. Only PRF80, which is a two-stage ignition fuel, exhibited a ''cool-flame'' low-temperature heat-release (LTHR) phase. For all fuels, slow exothermic reactions occurring at intermediate temperatures raised the charge temperature to the hot-ignition point. In addition to the amount of LTHR, differences in this intermediate-temperature heat-release (ITHR) phase affect the fuel ignition quality. Chemiluminescence images of iso-octane show a weak and uniform lightmore » emission during this phase. This is followed by the main high-temperature heat-release (HTHR) phase. Finally, a ''burnout'' phase was observed, with very weak uniform emission and near-zero heat-release rate (HRR). To better understand these combustion phases, chemiluminescence spectroscopy and chemical-kinetic analysis were applied for the single-stage ignition fuel, iso-octane, and the two-stage fuel, PRF80. For both fuels, the spectrum obtained during the ITHR phase was dominated by formaldehyde chemiluminescence. This was similar to the LTHR spectrum of PRF80, but the emission intensity and the temperature were much higher, indicating differences between the ITHR and LTHR phases. Chemical-kinetic modeling clarified the differences and similarities between the LTHR and ITHR phases and the cause of the enhanced ITHR with PRF80. The HTHR spectra for both fuels were dominated by a broad CO continuum with some contribution from bands of HCO, CH, and OH. The modeling showed that the CO+ O{yields}CO{sub 2}+h{nu} reaction responsible for the CO continuum emission tracks the HTHR well, explaining the strong correlation observed experimentally between the total chemiluminescence and HRR during the HTHR phase. It also showed that the CO continuum does not contribute to the ITHR and LTHR chemiluminescence. Bands of H{sub 2}O and O{sub 2} in the red and IR regions were also detected during the HTHR, which the data indicated were most likely due to thermal excitation. The very weak light emission in the ''burnout'' phase also appeared to be thermal emission from H{sub 2}O and O{sub 2}. (author)« less

Smart Application of Direct Gas Injection using a new conceptual model on Coherent and Incoherent Flow: From Bench Scale to Field Scale.

NASA Astrophysics Data System (ADS)

Geistlinger, H.; Samani, S.; Pohlert, M.; Martienssen, M.; Engelmann, F.; Hüttmann, S.

2008-12-01

Within the framework of the OXYWALL field experiment we developed the direct gas injection (DGI) of oxygen as a remediation technology, which allows the cost-efficient and large-scale cleaning of groundwater contaminated with organic contaminants. That technology can be used as wide-banded, unselective remediation method for complex contaminant mixtures. Particularly, it could be proofed in field experiments that mineral oil hydrocarbons, aromatic hydrocarbons (BTEX), the rather persistent gasoline component Methyl tertiary-butyl ether (MTBE), and chlorinated aliphatic and aromatic hydrocarbons, like Trichloroethene and Monochlorobenzene, can be aerobically metabolized by autochthon microorganisms. Over the last 8 years the field site was investigated and a dense monitoring network was installed using Geoprobe direct- push technology and standard hydrogeological investigations were conducted, like EC-Logs, Injections-Logs, Gamma-Logs, TDR-probes, oxygen measurements with in-situ optodes, and tracer test with test gases SF6, Ar, and Oxygen. The key parameter for controling and regulating the DGI is the spatial and temporal distribution of the gas phase. High-resolution optical bench scale experiments were conducted in order to investigate local gas flow pattern and integral flow properties caused by point-like gas injection into water-saturated glass beads and natural sands. We observed a grain-size (dk)- and flow-rate (Q) dependent transition from incoherent to coherent flow. Conceptualizing the stationary tortuous gas flow as core-annulus flow and applying Hagen- Poiseuille flow for a straight capillary, we propose a flow-rate- and grain-size dependent stability criterion that could describe our experimental results and was used for classifying the experiments in a dk-Q-diagram (flow chart). Since DGI simulations are mainly based on continuum models, we also test the validity of the continuum approach for two-fluid flow in macroscopic homogeneous media by comparing our experimental flow pattern with the theoretical ones. It was found that a pulse-like function yields the best fit for the lateral gas saturation profile. This strange behaviour of a relatively sharp saturation transition is in contradiction to the widely anticipated picture of a smooth Gaussian-like transition, which is obtained by the continuum approach. Based on lab experiments, the proposed flow chart, and computer simulations the DGI-technology will be advanced and optimized at the field scale. A proper application of continuum models to direct gas injection should check, whether stable coherent flow is achieved; estimate the coherence length, and account for the channelized flow pattern by a realistic capillary pressure - saturation relationship. Further research is needed for modeling of direct gas injection to include appropriate stability criteria, the transition from coherent to incoherent flow, and bubble trapping. Geistlinger, H., Krauss, G., Lazik, D., and Luckner, L. (2006) Direct gas injection into saturated glass beads: transition from incoherent to coherent gas flow pattern. Water Resour. Res., 42 (7) W07403. Lazik, D., G. Krauss, H. Geistlinger, and H.-J. Vogel (2008) Multi-scale optical analyses of dynamic gas saturation during air sparging into glass beads, Transp. Porous Media. 74, 87-104.

Water Vapor Self-Continuum by Cavity Ring Down Spectroscopy in the 1.6 Micron Transparency Window

NASA Astrophysics Data System (ADS)

Campargue, Alain; Kassi, Samir; Mondelain, Didier

2014-06-01

Since its discovery one century ago, a deep and unresolved controversy remains on the nature of the water vapor continuum. Several interpretations are proposed: accumulated effect of the distant wings of many individual spectral lines, metastable or true bound water dimers, collision-induced absorption. The atmospheric science community has largely sidestepped this controversy, and has adopted a pragmatic approach: most radiative transfer codes used in climate modelling, numerical weather prediction and remote sensing use the MT_CKD model which is a semi-empirical formulation of the continuum The MT_CKD cross-sections were tuned to available observations in the mid-infrared but in the absence of experimental constraints, the extrapolated near infrared (NIR) values are much more hazardous. Due to the weakness of the broadband absorption signal to be measured, very few measurements of the water vapor continuum are available in the NIR windows especially for temperature conditions relevant for our atmosphere. This is in particular the case for the 1.6 μm window where the very few available measurements show a large disagreement. Here we present the first measurements of the water vapor self-continuum cross-sections in the 1.6 μm window by cavity ring down spectroscopy (CRDS). The pressure dependence of the absorption continuum was investigated during pressure cycles up to 12 Torr for selected wavenumber values. The continuum level is observed to deviate from the expected quadratic dependence with pressure. This deviation is interpreted as due to a significant contribution of water adsorbed on the super mirrors to the cavity loss rate. The pressure dependence is well reproduced by a second order polynomial. We interpret the linear and quadratic terms as the adsorbed water and vapour water contribution, respectively. The derived self-continuum cross sections, measured between 5875 and 6450 wn, shows a minimum value around 6300 wn. These cross sections will be compared to the existing experimental data and models, especially to recent FTS measurements and to the last version of the MT_CKD 2.5 model. Mlawer, E.J., V.H. Payne, J.L. Moncet, et al. (2012), Phil. Trans. R. Soc. A, 370, 2520-2556. Mondelain, D., A. Aradj, S. Kassi, et al. (2013), JQSRT, 130, 381-391.

Energy-transfer processes in neon-hydrogen mixtures excited by electron beams

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

Morozov, A.; Kruecken, R.; Ulrich, A.

2005-12-15

Energy- and charge-transfer processes in neon-hydrogen mixtures (500-1400 hPa neon and 0.001-3 hPa hydrogen partial pressures) excited by a pulsed low-energy ({approx}10 keV) electron beam were investigated using time-resolved spectroscopy. Time spectra of the hydrogen Lyman-{alpha} line, neon excimer emission (second continuum), and neon atomic lines (3p-3s transitions) were recorded. The time-integrated intensity of the Lyman-{alpha} emission was measured for the same range of gas mixtures. It is shown that direct energy transfer from Ne{sub 2}* excimers and neon atoms in the four lowest excited states as well as recombination of H{sub 3}{sup +} ions are the main channels populatingmore » atomic hydrogen in the n=2 state. A rate constant of (4.2{+-}1.4)x10{sup -11} cm{sup 3} s{sup -1} was obtained for the charge transfer from Ne{sub 2}{sup +} ions to molecular hydrogen. A lower limit for the depopulation rate constant of Ne{sub 2}* excimers by molecular hydrogen (combination of energy transfer and ionization) was found to be 1.0x10{sup -10} cm{sup 3} s{sup -1}.« less

HYDROGEN BALMER CONTINUUM IN SOLAR FLARES DETECTED BY THE INTERFACE REGION IMAGING SPECTROGRAPH (IRIS)

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

Heinzel, P.; Kleint, L., E-mail: pheinzel@asu.cas.cz

We present a novel observation of the white light flare (WLF) continuum, which was significantly enhanced during the X1 flare on 2014 March 29 (SOL2014-03-29T17:48). Data from the Interface Region Imaging Spectrograph (IRIS) in its near-UV channel show that at the peak of the continuum enhancement, the contrast at the quasi-continuum window above 2813 Å reached 100%-200% and can be even larger closer to Mg II lines. This is fully consistent with the hydrogen recombination Balmer-continuum emission, which follows an impulsive thermal and non-thermal ionization caused by the precipitation of electron beams through the chromosphere. However, a less probable photosphericmore » continuum enhancement cannot be excluded. The light curves of the Balmer continuum have an impulsive character with a gradual fading, similar to those detected recently in the optical region on the Solar Optical Telescope on board Hinode. This observation represents a first Balmer-continuum detection from space far beyond the Balmer limit (3646 Å), eliminating seeing effects known to complicate the WLF detection. Moreover, we use a spectral window so far unexplored for flare studies, which provides the potential to study the Balmer continuum, as well as many metallic lines appearing in emission during flares. Combined with future ground-based observations of the continuum near the Balmer limit, we will be able to disentangle various scenarios of the WLF origin. IRIS observations also provide a critical quantitative measure of the energy radiated in the Balmer continuum, which constrains various models of the energy transport and deposit during flares.« less

Quantum mechanical/molecular mechanical/continuum style solvation model: second order Møller-Plesset perturbation theory.

PubMed

Thellamurege, Nandun M; Si, Dejun; Cui, Fengchao; Li, Hui

2014-05-07

A combined quantum mechanical/molecular mechanical/continuum (QM/MM/C) style second order Møller-Plesset perturbation theory (MP2) method that incorporates induced dipole polarizable force field and induced surface charge continuum solvation model is established. The Z-vector method is modified to include induced dipoles and induced surface charges to determine the MP2 response density matrix, which can be used to evaluate MP2 properties. In particular, analytic nuclear gradient is derived and implemented for this method. Using the Assisted Model Building with Energy Refinement induced dipole polarizable protein force field, the QM/MM/C style MP2 method is used to study the hydrogen bonding distances and strengths of the photoactive yellow protein chromopore in the wild type and the Glu46Gln mutant.

Waste IPSC : Thermal-Hydrologic-Chemical-Mechanical (THCM) modeling and simulation.

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

Freeze, Geoffrey A.; Wang, Yifeng; Arguello, Jose Guadalupe, Jr.

2010-10-01

Waste IPSC Objective is to develop an integrated suite of high performance computing capabilities to simulate radionuclide movement through the engineered components and geosphere of a radioactive waste storage or disposal system: (1) with robust thermal-hydrologic-chemical-mechanical (THCM) coupling; (2) for a range of disposal system alternatives (concepts, waste form types, engineered designs, geologic settings); (3) for long time scales and associated large uncertainties; (4) at multiple model fidelities (sub-continuum, high-fidelity continuum, PA); and (5) in accordance with V&V and software quality requirements. THCM Modeling collaborates with: (1) Other Waste IPSC activities: Sub-Continuum Processes (and FMM), Frameworks and Infrastructure (and VU,more » ECT, and CT); (2) Waste Form Campaign; (3) Used Fuel Disposition (UFD) Campaign; and (4) ASCEM.« less

Continuum Lowering and Fermi-Surface Rising in Strongly Coupled and Degenerate Plasmas

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

Hu, S. X.

Here, continuum lowering is a well-known and important physics concept that describes the ionization potential depression (IPD) in plasmas caused by thermal-/pressure-induced ionization of outer-shell electrons. The existing IPD models are often used to characterize plasma conditions and to gauge opacity calculations. Recent precision measurements have revealed deficits in our understanding of continuum lowering in dense hot plasmas. However, these investigations have so far been limited to IPD in strongly coupled but nondegenerate plasmas. Here, we report a first-principles study of the K-edge shifting in both strongly coupled and fully degenerate carbon plasmas, with quantum molecular dynamics (QMD) calculations basedmore » on the all-electron density-functional theory (DFT). The resulted K-edge shifting versus plasma density, as a probe to the continuum lowering and the Fermi-surface rising, is found to be significantly different from predictions of existing IPD models. In contrast, a simple model of “single atom in box” (SAIB), developed in this work, accurately predicts K-edge locations as what ab-initio calculations provide.« less

Continuum vs. spring network models of airway-parenchymal interdependence

PubMed Central

Ma, Baoshun

2012-01-01

The outward tethering forces exerted by the lung parenchyma on the airways embedded within it are potent modulators of the ability of the airway smooth muscle to shorten. Much of our understanding of these tethering forces is based on treating the parenchyma as an elastic continuum; yet, on a small enough scale, the lung parenchyma in two dimensions would seem to be more appropriately described as a discrete spring network. We therefore compared how the forces and displacements in the parenchyma surrounding a contracting airway are predicted to differ depending on whether the parenchyma is modeled as an elastic continuum or as a spring network. When the springs were arranged hexagonally to represent alveolar walls, the predicted parenchymal stresses and displacements propagated substantially farther away from the airway than when the springs were arranged in a triangular pattern or when the parenchyma was modeled as a continuum. Thus, to the extent that the parenchyma in vivo behaves as a hexagonal spring network, our results suggest that the range of interdependence forces due to airway contraction may have a greater influence than was previously thought. PMID:22500006

Continuum Lowering and Fermi-Surface Rising in Strongly Coupled and Degenerate Plasmas

DOE PAGES

Hu, S. X.

2017-08-10

Here, continuum lowering is a well-known and important physics concept that describes the ionization potential depression (IPD) in plasmas caused by thermal-/pressure-induced ionization of outer-shell electrons. The existing IPD models are often used to characterize plasma conditions and to gauge opacity calculations. Recent precision measurements have revealed deficits in our understanding of continuum lowering in dense hot plasmas. However, these investigations have so far been limited to IPD in strongly coupled but nondegenerate plasmas. Here, we report a first-principles study of the K-edge shifting in both strongly coupled and fully degenerate carbon plasmas, with quantum molecular dynamics (QMD) calculations basedmore » on the all-electron density-functional theory (DFT). The resulted K-edge shifting versus plasma density, as a probe to the continuum lowering and the Fermi-surface rising, is found to be significantly different from predictions of existing IPD models. In contrast, a simple model of “single atom in box” (SAIB), developed in this work, accurately predicts K-edge locations as what ab-initio calculations provide.« less

LTE modeling of inhomogeneous chromospheric structure using high-resolution limb observations

NASA Technical Reports Server (NTRS)

Lindsey, C.

1987-01-01

The paper discusses considerations relevant to LTE modeling of rough atmospheres. Particular attention is given to the application of recent high-resolution observations of the solar limb in the far-infrared and radio continuum to the modeling of chromospheric spicules. It is explained how the continuum limb observations can be combined with morphological knowledge of spicule structure to model the physical conditions in chromospheric spicules. This discussion forms the basis for a chromospheric model presented in a parallel publication based on observations ranging from 100 microns to 2.6 mm.

An Off-Lattice Hybrid Discrete-Continuum Model of Tumor Growth and Invasion

PubMed Central

Jeon, Junhwan; Quaranta, Vito; Cummings, Peter T.

2010-01-01

Abstract We have developed an off-lattice hybrid discrete-continuum (OLHDC) model of tumor growth and invasion. The continuum part of the OLHDC model describes microenvironmental components such as matrix-degrading enzymes, nutrients or oxygen, and extracellular matrix (ECM) concentrations, whereas the discrete portion represents individual cell behavior such as cell cycle, cell-cell, and cell-ECM interactions and cell motility by the often-used persistent random walk, which can be depicted by the Langevin equation. Using this framework of the OLHDC model, we develop a phenomenologically realistic and bio/physically relevant model that encompasses the experimentally observed superdiffusive behavior (at short times) of mammalian cells. When systemic simulations based on the OLHDC model are performed, tumor growth and its morphology are found to be strongly affected by cell-cell adhesion and haptotaxis. There is a combination of the strength of cell-cell adhesion and haptotaxis in which fingerlike shapes, characteristic of invasive tumor, are observed. PMID:20074513

Non-uniform Continuum Model for Solvated Species Based on Frozen-Density Embedding Theory: The Study Case of Solvatochromism of Coumarin 153.

PubMed

Shedge, Sapana V; Zhou, Xiuwen; Wesolowski, Tomasz A

2014-09-01

Recent application of the Frozen-Density Embedding Theory based continuum model of the solvent, which is used for calculating solvatochromic shifts in the UV/Vis range, are reviewed. In this model, the solvent is represented as a non-uniform continuum taking into account both the statistical nature of the solvent and specific solute-solvent interactions. It offers, therefore, a computationally attractive alternative to methods in which the solvent is described at atomistic level. The evaluation of the solvatochromic shift involves only two calculations of excitation energy instead of at least hundreds needed to account for inhomogeneous broadening. The present review provides a detailed graphical analysis of the key quantities of this model: the average charge density of the solvent (<ρB>) and the corresponding Frozen-Density Embedding Theory derived embedding potential for coumarin 153.

A continuum model of transcriptional bursting

PubMed Central

Corrigan, Adam M; Tunnacliffe, Edward; Cannon, Danielle; Chubb, Jonathan R

2016-01-01

Transcription occurs in stochastic bursts. Early models based upon RNA hybridisation studies suggest bursting dynamics arise from alternating inactive and permissive states. Here we investigate bursting mechanism in live cells by quantitative imaging of actin gene transcription, combined with molecular genetics, stochastic simulation and probabilistic modelling. In contrast to early models, our data indicate a continuum of transcriptional states, with a slowly fluctuating initiation rate converting the gene between different levels of activity, interspersed with extended periods of inactivity. We place an upper limit of 40 s on the lifetime of fluctuations in elongation rate, with initiation rate variations persisting an order of magnitude longer. TATA mutations reduce the accessibility of high activity states, leaving the lifetime of on- and off-states unchanged. A continuum or spectrum of gene states potentially enables a wide dynamic range for cell responses to stimuli. DOI: http://dx.doi.org/10.7554/eLife.13051.001 PMID:26896676

Combined binary collision and continuum mechanics model applied to focused ion beam milling of a silicon membrane

NASA Astrophysics Data System (ADS)

Hobler, Gerhard

2015-06-01

Many experiments indicate the importance of stress and stress relaxation upon ion implantation. In this paper, a model is proposed that is capable of describing ballistic effects as well as stress relaxation by viscous flow. It combines atomistic binary collision simulation with continuum mechanics. The only parameters that enter the continuum model are the bulk modulus and the radiation-induced viscosity. The shear modulus can also be considered but shows only minor effects. A boundary-fitted grid is proposed that is usable both during the binary collision simulation and for the spatial discretization of the force balance equations. As an application, the milling of a slit into an amorphous silicon membrane with a 30 keV focused Ga beam is studied, which demonstrates the relevance of the new model compared to a more heuristic approach used in previous work.

Evaporation in Capillary Porous Media at the Perfect Piston-Like Invasion Limit: Evidence of Nonlocal Equilibrium Effects

NASA Astrophysics Data System (ADS)

Attari Moghaddam, Alireza; Prat, Marc; Tsotsas, Evangelos; Kharaghani, Abdolreza

2017-12-01

The classical continuum modeling of evaporation in capillary porous media is revisited from pore network simulations of the evaporation process. The computed moisture diffusivity is characterized by a minimum corresponding to the transition between liquid and vapor transport mechanisms confirming previous interpretations. Also the study suggests an explanation for the scattering generally observed in the moisture diffusivity obtained from experimental data. The pore network simulations indicate a noticeable nonlocal equilibrium effect leading to a new interpretation of the vapor pressure-saturation relationship classically introduced to obtain the one-equation continuum model of evaporation. The latter should not be understood as a desorption isotherm as classically considered but rather as a signature of a nonlocal equilibrium effect. The main outcome of this study is therefore that nonlocal equilibrium two-equation model must be considered for improving the continuum modeling of evaporation.

Toward lattice fractional vector calculus

NASA Astrophysics Data System (ADS)

Tarasov, Vasily E.

2014-09-01

An analog of fractional vector calculus for physical lattice models is suggested. We use an approach based on the models of three-dimensional lattices with long-range inter-particle interactions. The lattice analogs of fractional partial derivatives are represented by kernels of lattice long-range interactions, where the Fourier series transformations of these kernels have a power-law form with respect to wave vector components. In the continuum limit, these lattice partial derivatives give derivatives of non-integer order with respect to coordinates. In the three-dimensional description of the non-local continuum, the fractional differential operators have the form of fractional partial derivatives of the Riesz type. As examples of the applications of the suggested lattice fractional vector calculus, we give lattice models with long-range interactions for the fractional Maxwell equations of non-local continuous media and for the fractional generalization of the Mindlin and Aifantis continuum models of gradient elasticity.

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.

Quantum Phase Transitions in the Bose Hubbard Model and in a Bose-Fermi Mixture

NASA Astrophysics Data System (ADS)

Duchon, Eric Nicholas

Ultracold atomic gases may be the ultimate quantum simulator. These isolated systems have the lowest temperatures in the observable universe, and their properties and interactions can be precisely and accurately tuned across a full spectrum of behaviors, from few-body physics to highly-correlated many-body effects. The ability to impose potentials on and tune interactions within ultracold gases to mimic complex systems mean they could become a theorist's playground. One of their great strengths, however, is also one of the largest obstacles to this dream: isolation. This thesis touches on both of these themes. First, methods to characterize phases and quantum critical points, and to construct finite temperature phase diagrams using experimentally accessible observables in the Bose Hubbard model are discussed. Then, the transition from a weakly to a strongly interacting Bose-Fermi mixture in the continuum is analyzed using zero temperature numerical techniques. Real materials can be emulated by ultracold atomic gases loaded into optical lattice potentials. We discuss the characteristics of a single boson species trapped in an optical lattice (described by the Bose Hubbard model) and the hallmarks of the quantum critical region that separates the superfluid and the Mott insulator ground states. We propose a method to map the quantum critical region using the single, experimentally accessible, local quantity R, the ratio of compressibility to local number fluctuations. The procedure to map a phase diagram with R is easily generalized to inhomogeneous systems and generic many-body Hamiltonians. We illustrate it here using quantum Monte Carlo simulations of the 2D Bose Hubbard model. Secondly, we investigate the transition from a degenerate Fermi gas weakly coupled to a Bose Einstein condensate to the strong coupling limit of composite boson-fermion molecules. We propose a variational wave function to investigate the ground state properties of such a Bose-Fermi mixture with equal population, as a function of increasing attraction between bosons and fermions. The variational wave function captures the weak and the strong coupling limits and at intermediate coupling we make two predictions using zero temperature quantum Monte Carlo methods: (I) a complete destruction of the atomic Fermi surface and emergence of a molecular Fermi sea that coexists with a remnant of the Bose-Einstein condensate, and (II) evidence for enhanced short-ranged fermion-fermion correlations mediated by bosons.

Formulation, Implementation and Validation of a Two-Fluid model in a Fuel Cell CFD Code

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

Jain, Kunal; Cole, J. Vernon; Kumar, Sanjiv

2008-12-01

Water management is one of the main challenges in PEM Fuel Cells. While water is essential for membrane electrical conductivity, excess liquid water leads to flooding of catalyst layers. Despite the fact that accurate prediction of two-phase transport is key for optimal water management, understanding of the two-phase transport in fuel cells is relatively poor. Wang et. al. have studied the two-phase transport in the channel and diffusion layer separately using a multiphase mixture model. The model fails to accurately predict saturation values for high humidity inlet streams. Nguyen et. al. developed a two-dimensional, two-phase, isothermal, isobaric, steady state modelmore » of the catalyst and gas diffusion layers. The model neglects any liquid in the channel. Djilali et. al. developed a three-dimensional two-phase multicomponent model. The model is an improvement over previous models, but neglects drag between the liquid and the gas phases in the channel. In this work, we present a comprehensive two-fluid model relevant to fuel cells. Models for two-phase transport through Channel, Gas Diffusion Layer (GDL) and Channel-GDL interface, are discussed. In the channel, the gas and liquid pressures are assumed to be same. The surface tension effects in the channel are incorporated using the continuum surface force (CSF) model. The force at the surface is expressed as a volumetric body force and added as a source to the momentum equation. In the GDL, the gas and liquid are assumed to be at different pressures. The difference in the pressures (capillary pressure) is calculated using an empirical correlations. At the Channel-GDL interface, the wall adhesion affects need to be taken into account. SIMPLE-type methods recast the continuity equation into a pressure-correction equation, the solution of which then provides corrections for velocities and pressures. However, in the two-fluid model, the presence of two phasic continuity equations gives more freedom and more complications. A general approach would be to form a mixture continuity equation by linearly combining the phasic continuity equations using appropriate weighting factors. Analogous to mixture equation for pressure correction, a difference equation is used for the volume/phase fraction by taking the difference between the phasic continuity equations. The relative advantages of the above mentioned algorithmic variants for computing pressure correction and volume fractions are discussed and quantitatively assessed. Preliminary model validation is done for each component of the fuel cell. The two-phase transport in the channel is validated using empirical correlations. Transport in the GDL is validated against results obtained from LBM and VOF simulation techniques. The Channel-GDL interface transport will be validated against experiment and empirical correlation of droplet detachment at the interface.« less

Continuous Shape Estimation of Continuum Robots Using X-ray Images

PubMed Central

Lobaton, Edgar J.; Fu, Jinghua; Torres, Luis G.; Alterovitz, Ron

2015-01-01

We present a new method for continuously and accurately estimating the shape of a continuum robot during a medical procedure using a small number of X-ray projection images (e.g., radiographs or fluoroscopy images). Continuum robots have curvilinear structure, enabling them to maneuver through constrained spaces by bending around obstacles. Accurately estimating the robot’s shape continuously over time is crucial for the success of procedures that require avoidance of anatomical obstacles and sensitive tissues. Online shape estimation of a continuum robot is complicated by uncertainty in its kinematic model, movement of the robot during the procedure, noise in X-ray images, and the clinical need to minimize the number of X-ray images acquired. Our new method integrates kinematics models of the robot with data extracted from an optimally selected set of X-ray projection images. Our method represents the shape of the continuum robot over time as a deformable surface which can be described as a linear combination of time and space basis functions. We take advantage of probabilistic priors and numeric optimization to select optimal camera configurations, thus minimizing the expected shape estimation error. We evaluate our method using simulated concentric tube robot procedures and demonstrate that obtaining between 3 and 10 images from viewpoints selected by our method enables online shape estimation with errors significantly lower than using the kinematic model alone or using randomly spaced viewpoints. PMID:26279960

Continuous Shape Estimation of Continuum Robots Using X-ray Images.

PubMed

Lobaton, Edgar J; Fu, Jinghua; Torres, Luis G; Alterovitz, Ron

2013-05-06

We present a new method for continuously and accurately estimating the shape of a continuum robot during a medical procedure using a small number of X-ray projection images (e.g., radiographs or fluoroscopy images). Continuum robots have curvilinear structure, enabling them to maneuver through constrained spaces by bending around obstacles. Accurately estimating the robot's shape continuously over time is crucial for the success of procedures that require avoidance of anatomical obstacles and sensitive tissues. Online shape estimation of a continuum robot is complicated by uncertainty in its kinematic model, movement of the robot during the procedure, noise in X-ray images, and the clinical need to minimize the number of X-ray images acquired. Our new method integrates kinematics models of the robot with data extracted from an optimally selected set of X-ray projection images. Our method represents the shape of the continuum robot over time as a deformable surface which can be described as a linear combination of time and space basis functions. We take advantage of probabilistic priors and numeric optimization to select optimal camera configurations, thus minimizing the expected shape estimation error. We evaluate our method using simulated concentric tube robot procedures and demonstrate that obtaining between 3 and 10 images from viewpoints selected by our method enables online shape estimation with errors significantly lower than using the kinematic model alone or using randomly spaced viewpoints.

Dissipation consistent fabric tensor definition from DEM to continuum for granular media

NASA Astrophysics Data System (ADS)

Li, X. S.; Dafalias, Y. F.

2015-05-01

In elastoplastic soil models aimed at capturing the impact of fabric anisotropy, a necessary ingredient is a measure of anisotropic fabric in the form of an evolving tensor. While it is possible to formulate such a fabric tensor based on indirect phenomenological observations at the continuum level, it is more effective and insightful to have the tensor defined first based on direct particle level microstructural observations and subsequently deduce a corresponding continuum definition. A practical means able to provide such observations, at least in the context of fabric evolution mechanisms, is the discrete element method (DEM). Some DEM defined fabric tensors such as the one based on the statistics of interparticle contact normals have already gained widespread acceptance as a quantitative measure of fabric anisotropy among researchers of granular material behavior. On the other hand, a fabric tensor in continuum elastoplastic modeling has been treated as a tensor-valued internal variable whose evolution must be properly linked to physical dissipation. Accordingly, the adaptation of a DEM fabric tensor definition to a continuum constitutive modeling theory must be thermodynamically consistent in regards to dissipation mechanisms. The present paper addresses this issue in detail, brings up possible pitfalls if such consistency is violated and proposes remedies and guidelines for such adaptation within a recently developed Anisotropic Critical State Theory (ACST) for granular materials.

Numerical simulations of continuum-driven winds of super-Eddington stars

NASA Astrophysics Data System (ADS)

van Marle, A. J.; Owocki, S. P.; Shaviv, N. J.

2008-09-01

We present the results of numerical simulations of continuum-driven winds of stars that exceed the Eddington limit and compare these against predictions from earlier analytical solutions. Our models are based on the assumption that the stellar atmosphere consists of clumped matter, where the individual clumps have a much larger optical thickness than the matter between the clumps. This `porosity' of the stellar atmosphere reduces the coupling between radiation and matter, since photons tend to escape through the more tenuous gas between the clumps. This allows a star that formally exceeds the Eddington limit to remain stable, yet produce a steady outflow from the region where the clumps become optically thin. We have made a parameter study of wind models for a variety of input conditions in order to explore the properties of continuum-driven winds. The results show that the numerical simulations reproduce quite closely the analytical scalings. The mass-loss rates produced in our models are much larger than can be achieved by line driving. This makes continuum driving a good mechanism to explain the large mass-loss and flow speeds of giant outbursts, as observed in η Carinae and other luminous blue variable stars. Continuum driving may also be important in population III stars, since line driving becomes ineffective at low metallicities. We also explore the effect of photon tiring and the limits it places on the wind parameters.

Reverberation Mapping of the Continuum Source in Active Galactic Nuclei

NASA Astrophysics Data System (ADS)

Fausnaugh, Michael Martin

I present results from a monitoring campaign of 11 active galactic nuclei (AGN) conducted in Spring of 2014. I use the reverberation mapping method to probe the interior structures of the AGN, specifically the broad line regions (BLRs) and accretion disks. One of these AGN, NGC 5548, was also subject to multi-wavelength (X-ray, UV, optical, and near-IR) monitoring using 25 ground-based telescopes and four space-based facilities. For NGC 5548, I detect lags between the continuum emission at different wavelengths that follow a trend consistent with the prediction for continuum reprocessing by an accretion disk with temperature profile T ∝ R -3/4. However, the lags imply a disk radius that is 3 times larger than the prediction from standard thin-disk models. The lags at wavelengths longer than the Vband are also equal to or greater than the lags of high-ionization-state emission lines (such as HeII lambda1640 and lambda4686), suggesting that the continuum-emitting source is of a physical size comparable to the inner broad-line region. Using optical spectra from the Large Binocular Telescope, I estimate the bias of the interband continuum lags due to BLR emission observed in the filters, and I find that the bias for filters with high levels of BLR contamination (˜20%) can be important for the shortest continuum lags. This likely has a significant impact on the u and U bands owing to Balmer continuum emission. I then develop a new procedure for the internal (night-to-night) calibration of time series spectra that can reach precisions of ˜1 millimagnitude and improves traditional techniques by up to a factor of 5. At this level, other systematic issues (e.g., the nightly sensitivity functions and Fe II contamination) limit the final precision of the observed light curves. Using the new calibration method, I next present the data and first results from the optical spectroscopic monitoring component of the reverberation mapping campaign. Five AGN were sufficiently variable to measure continuum-Hbeta lags and super-massive black hole masses: MCG+08-11-011, NGC 2617, NGC 4051, 3C 382, and Mrk 374. I also obtain Hgamma and HeII lags for all objects except 3C 382. The HeII lags indicate radial stratification of the BLR, and the masses derived from different emission lines are in general agreement. The relative responsivities of these lines to continuum variations are also in qualitative agreement with photoionization models. Finally, I measure optical continuum lags for the two most variable targets, MCG+08-11-011 and NGC 2617. I again find lags consistent with geometrically thin accretion-disk models that have temperature profiles T ∝ R-3/4. The observed lags are larger than predictions based on standard thin-disk theory by factors of 3.3 for MCG+08-11-011 and 2.3 for NGC 2617. Using a physical model, these differences can be explained if the mass accretion rates are larger than inferred from the optical continuum luminosity by a factor of 4.3 in MCG+08-11-011 and a factor of 1.3 in NGC 2617. While the X-ray variability in NGC 2617 precedes the UV/optical variability, the long 2.6 day lag is problematic for coronal reprocessing models.

A Continuum Method for Determining Membrane Protein Insertion Energies and the Problem of Charged Residues

PubMed Central

Choe, Seungho; Hecht, Karen A.; Grabe, Michael

2008-01-01

Continuum electrostatic approaches have been extremely successful at describing the charged nature of soluble proteins and how they interact with binding partners. However, it is unclear whether continuum methods can be used to quantitatively understand the energetics of membrane protein insertion and stability. Recent translation experiments suggest that the energy required to insert charged peptides into membranes is much smaller than predicted by present continuum theories. Atomistic simulations have pointed to bilayer inhomogeneity and membrane deformation around buried charged groups as two critical features that are neglected in simpler models. Here, we develop a fully continuum method that circumvents both of these shortcomings by using elasticity theory to determine the shape of the deformed membrane and then subsequently uses this shape to carry out continuum electrostatics calculations. Our method does an excellent job of quantitatively matching results from detailed molecular dynamics simulations at a tiny fraction of the computational cost. We expect that this method will be ideal for studying large membrane protein complexes. PMID:18474636

Characterization and Modeling of Asphalt Binder Fatigue

NASA Astrophysics Data System (ADS)

Safaei, Farinaz

Fatigue cracking is a primary distress in asphalt pavements caused by the accumulation of damage under repeated traffic loading. Many factors influence fatigue damage in pavements, including pavement structure, environmental conditions, and asphalt mixture volumetric properties. Asphalt binder is the weakest asphalt concrete constituent and, thus, plays a critical role in determining the fatigue resistance of pavements. Therefore, the ability to characterize and model the inherent fatigue performance of an asphalt binder is a necessary first step to design. A comprehensive understanding and prediction of asphalt binder fatigue performance require a suitable experiment coupled with a model to predict how the binder will perform under various traffic, temperature, and structural conditions encountered in the field. The simplified viscoelastic continuum damage (S-VECD) model has been used successfully by researchers to predict the damage evolution in asphalt mixtures for various traffic and climatic conditions using limited uniaxial test data. Although the literature shows promise for applying VECD modeling to asphalt binder fatigue, the past efforts have several shortcomings. It has been demonstrated that flow and adhesion loss can impede DSR fatigue test results. Thus, definition of test conditions (e.g., temperature) where cyclic DSR tests are appropriate for fatigue characterization of binders is necessary. In addition, the applicability of the model to predict fatigue performance under varying loading and thermal history has not been rigorously evaluated. Furthermore, the effects of material nonlinearity have been largely neglected in past modeling efforts for simplicity. In addition, past efforts have employed the parallel plate DSR geometry for the fatigue characterization of asphalt binders. In the parallel plate geometry, the strain depends on the radial distance from the specimen center. Therefore, the material will fail at different rates as a function of radial location. Past efforts have neglected the radial strain gradient, using the apparent shear stress at the sample edge to infer fatigue damage and derive S-VECD model parameters. Apparent edge stress is calculated using linear mapping to the total torque, which is erroneous in the presence of material or geometric nonlinearities (such as cracking). This study seeks to overcome the aforementioned shortcomings of past efforts to improve the ability to characterize and predict asphalt binder fatigue.

Characterization of double continuum formulations of transport through pore-scale information

NASA Astrophysics Data System (ADS)

Porta, G.; Ceriotti, G.; Bijeljic, B.

2016-12-01

Information on pore-scale characteristics is becoming increasingly available at unprecedented levels of detail from modern visualization/data-acquisition techniques. These advancements are not completely matched by corresponding developments of operational procedures according to which we can engineer theoretical findings aiming at improving our ability to reduce the uncertainty associated with the outputs of continuum-scale models to be employed at large scales. We present here a modeling approach which rests on pore-scale information to achieve a complete characterization of a double continuum model of transport and fluid-fluid reactive processes. Our model makes full use of pore-scale velocity distributions to identify mobile and immobile regions. We do so on the basis of a pointwise (in the pore space) evaluation of the relative strength of advection and diffusion time scales, as rendered by spatially variable values of local Péclet numbers. After mobile and immobile regions are demarcated, we build a simplified unit cell which is employed as a representative proxy of the real porous domain. This model geometry is then employed to simplify the computation of the effective parameters embedded in the double continuum transport model, while retaining relevant information from the pore-scale characterization of the geometry and velocity field. We document results which illustrate the applicability of the methodology to predict transport of a passive tracer within two- and three-dimensional media upon comparison with direct pore-scale numerical simulation of transport in the same geometrical settings. We also show preliminary results about the extension of this model to fluid-fluid reactive transport processes. In this context, we focus on results obtained in two-dimensional porous systems. We discuss the impact of critical quantities required as input to our modeling approach to obtain continuum-scale outputs. We identify the key limitations of the proposed methodology and discuss its capability also in comparison with alternative approaches grounded, e.g., on nonlocal and particle-based approximations.

Toward generalized continuum models of granular soil and granular soil-tire interaction: A combined discrete element and thermomicromechanical continuum analysis of densely packed assemblies

DTIC Science & Technology

2007-04-30

flow and deformation of soils in contact with metallic and/or rubber -like bodies” Proceedings, 13th International Conference of the ISTVS 1, pp 201-208...soil- tyre interaction problem”, Proceedings, First North American Workshop on Modeling the Mechanics of Off-Road Mobility. Paper GL-94-30 U.S

Non-Equilbrium Fermi Gases

DTIC Science & Technology

2016-02-02

understanding is the experimental verification of a new model of light-induced loss spectra, employing continuum-dressed basis states, which agrees in...and additional qualifiers separated by commas, e.g. Smith, Richard, J, Jr. 7. PERFORMING ORGANIZATION NAME(S) AND ADDRESS(ES). Self -explanatory... verification of a new model of light-induced loss spectra, employing continuum-dressed basis states, which agrees in shape and magnitude with all of our

Atmospheric absorption of terahertz radiation and water vapor continuum effects

NASA Astrophysics Data System (ADS)

Slocum, David M.; Slingerland, Elizabeth J.; Giles, Robert H.; Goyette, Thomas M.

2013-09-01

The water vapor continuum absorption spectrum was investigated using Fourier Transform Spectroscopy. The transmission of broadband terahertz radiation from 0.300 to 1.500 THz was recorded for multiple path lengths and relative humidity levels. The absorption coefficient as a function of frequency was determined and compared with theoretical predictions and available water vapor absorption data. The prediction code is able to separately model the different parts of atmospheric absorption for a range of experimental conditions. A variety of conditions were accurately modeled using this code including both self and foreign gas broadening for low and high water vapor pressures for many different measurement techniques. The intensity and location of the observed absorption lines were also in good agreement with spectral databases. However, there was a discrepancy between the resonant line spectrum simulation and the observed absorption spectrum in the atmospheric transmission windows caused by the continuum absorption. A small discrepancy remained even after using the best available data from the literature to account for the continuum absorption. From the experimental and resonant line simulation spectra the air-broadening continuum parameter was calculated and compared with values available in the literature.

Discrimination between discrete and continuum scattering from the sub-seafloor.

PubMed

Holland, Charles W; Steininger, Gavin; Dosso, Stan E

2015-08-01

There is growing evidence that seabed scattering is often dominated by heterogeneities within the sediment volume as opposed to seafloor roughness. From a theoretical viewpoint, sediment volume heterogeneities can be described either by a fluctuation continuum or by discrete particles. In at-sea experiments, heterogeneity characteristics generally are not known a priori. Thus, an uninformed model selection is generally made, i.e., the researcher must arbitrarily select either a discrete or continuum model. It is shown here that it is possible to (acoustically) discriminate between continuum and discrete heterogeneities in some instances. For example, when the spectral exponent γ3>4, the volume scattering cannot be described by discrete particles. Conversely, when γ3≤2, the heterogeneities likely arise from discrete particles. Furthermore, in the range 2<γ3≤4 it is sometimes possible to discriminate via physical bounds on the parameter values. The ability to so discriminate is important, because there are few tools for measuring small scale, O(10(-2) to 10(1)) m, sediment heterogeneities over large areas. Therefore, discriminating discrete vs continuum heterogeneities via acoustic remote sensing may lead to improved observations and concomitant increased understanding of the marine benthic environment.

An oculomotor continuum from exploration to fixation

PubMed Central

Otero-Millan, Jorge; Macknik, Stephen L.; Langston, Rachel E.; Martinez-Conde, Susana

2013-01-01

During visual exploration, saccadic eye movements scan the scene for objects of interest. During attempted fixation, the eyes are relatively still but often produce microsaccades. Saccadic rates during exploration are higher than those of microsaccades during fixation, reinforcing the classic view that exploration and fixation are two distinct oculomotor behaviors. An alternative model is that fixation and exploration are not dichotomous, but are instead two extremes of a functional continuum. Here, we measured the eye movements of human observers as they either fixed their gaze on a small spot or scanned natural scenes of varying sizes. As scene size diminished, so did saccade rates, until they were continuous with microsaccadic rates during fixation. Other saccadic properties varied as function of image size as well, forming a continuum with microsaccadic parameters during fixation. This saccadic continuum extended to nonrestrictive, ecological viewing conditions that allowed all types of saccades and fixation positions. Eye movement simulations moreover showed that a single model of oculomotor behavior can explain the saccadic continuum from exploration to fixation, for images of all sizes. These findings challenge the view that exploration and fixation are dichotomous, suggesting instead that visual fixation is functionally equivalent to visual exploration on a spatially focused scale. PMID:23533278

Molecular Modeling of Lipid Membrane Curvature Induction by a Peptide: More than Simply Shape

PubMed Central

Sodt, Alexander J.; Pastor, Richard W.

2014-01-01

Molecular dynamics simulations of an amphipathic helix embedded in a lipid bilayer indicate that it will induce substantial positive curvature (e.g., a tube of diameter 20 nm at 16% surface coverage). The induction is twice that of a continuum model prediction that only considers the shape of the inclusion. The discrepancy is explained in terms of the additional presence of specific interactions described only by the molecular model. The conclusion that molecular shape alone is insufficient to quantitatively model curvature is supported by contrasting molecular and continuum models of lipids with large and small headgroups (choline and ethanolamine, respectively), and of the removal of a lipid tail (modeling a lyso-lipid). For the molecular model, curvature propensity is analyzed by computing the derivative of the free energy with respect to bending. The continuum model predicts that the inclusion will soften the bilayer near the headgroup region, an effect that may weaken curvature induction. The all-atom predictions are consistent with experimental observations of the degree of tubulation by amphipathic helices and variation of the free energy of binding to liposomes. PMID:24806928

A software platform for continuum modeling of ion channels based on unstructured mesh

NASA Astrophysics Data System (ADS)

Tu, B.; Bai, S. Y.; Chen, M. X.; Xie, Y.; Zhang, L. B.; Lu, B. Z.

2014-01-01

Most traditional continuum molecular modeling adopted finite difference or finite volume methods which were based on a structured mesh (grid). Unstructured meshes were only occasionally used, but an increased number of applications emerge in molecular simulations. To facilitate the continuum modeling of biomolecular systems based on unstructured meshes, we are developing a software platform with tools which are particularly beneficial to those approaches. This work describes the software system specifically for the simulation of a typical, complex molecular procedure: ion transport through a three-dimensional channel system that consists of a protein and a membrane. The platform contains three parts: a meshing tool chain for ion channel systems, a parallel finite element solver for the Poisson-Nernst-Planck equations describing the electrodiffusion process of ion transport, and a visualization program for continuum molecular modeling. The meshing tool chain in the platform, which consists of a set of mesh generation tools, is able to generate high-quality surface and volume meshes for ion channel systems. The parallel finite element solver in our platform is based on the parallel adaptive finite element package PHG which wass developed by one of the authors [1]. As a featured component of the platform, a new visualization program, VCMM, has specifically been developed for continuum molecular modeling with an emphasis on providing useful facilities for unstructured mesh-based methods and for their output analysis and visualization. VCMM provides a graphic user interface and consists of three modules: a molecular module, a meshing module and a numerical module. A demonstration of the platform is provided with a study of two real proteins, the connexin 26 and hemolysin ion channels.

Continuum and discrete approach in modeling biofilm development and structure: a review.

PubMed

Mattei, M R; Frunzo, L; D'Acunto, B; Pechaud, Y; Pirozzi, F; Esposito, G

2018-03-01

The scientific community has recognized that almost 99% of the microbial life on earth is represented by biofilms. Considering the impacts of their sessile lifestyle on both natural and human activities, extensive experimental activity has been carried out to understand how biofilms grow and interact with the environment. Many mathematical models have also been developed to simulate and elucidate the main processes characterizing the biofilm growth. Two main mathematical approaches for biomass representation can be distinguished: continuum and discrete. This review is aimed at exploring the main characteristics of each approach. Continuum models can simulate the biofilm processes in a quantitative and deterministic way. However, they require a multidimensional formulation to take into account the biofilm spatial heterogeneity, which makes the models quite complicated, requiring significant computational effort. Discrete models are more recent and can represent the typical multidimensional structural heterogeneity of biofilm reflecting the experimental expectations, but they generate computational results including elements of randomness and introduce stochastic effects into the solutions.

Constitutive Modeling of Nanotube-Reinforced Polymer Composites

NASA Technical Reports Server (NTRS)

Odegard, G. M.; Gates, T. S.; Wise, K. E.; Park, C.; Siochi, E. J.; Bushnell, Dennis M. (Technical Monitor)

2002-01-01

In this study, a technique is presented for developing constitutive models for polymer composite systems reinforced with single-walled carbon nanotubes (SWNT). Because the polymer molecules are on the same size scale as the nanotubes, the interaction at the polymer/nanotube interface is highly dependent on the local molecular structure and bonding. At these small length scales, the lattice structures of the nanotube and polymer chains cannot be considered continuous, and the bulk mechanical properties can no longer be determined through traditional micromechanical approaches that are formulated by using continuum mechanics. It is proposed herein that the nanotube, the local polymer near the nanotube, and the nanotube/polymer interface can be modeled as an effective continuum fiber using an equivalent-continuum modeling method. The effective fiber serves as a means for incorporating micromechanical analyses for the prediction of bulk mechanical properties of SWNT/polymer composites with various nanotube lengths, concentrations, and orientations. As an example, the proposed approach is used for the constitutive modeling of two SWNT/polyimide composite systems.

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

Quantum mechanical/molecular mechanical/continuum style solvation model: Second order Møller-Plesset perturbation theory

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

Thellamurege, Nandun M.; Si, Dejun; Cui, Fengchao

A combined quantum mechanical/molecular mechanical/continuum (QM/MM/C) style second order Møller-Plesset perturbation theory (MP2) method that incorporates induced dipole polarizable force field and induced surface charge continuum solvation model is established. The Z-vector method is modified to include induced dipoles and induced surface charges to determine the MP2 response density matrix, which can be used to evaluate MP2 properties. In particular, analytic nuclear gradient is derived and implemented for this method. Using the Assisted Model Building with Energy Refinement induced dipole polarizable protein force field, the QM/MM/C style MP2 method is used to study the hydrogen bonding distances and strengths ofmore » the photoactive yellow protein chromopore in the wild type and the Glu46Gln mutant.« less

Numerical modelling of bifurcation and localisation in cohesive-frictional materials

NASA Astrophysics Data System (ADS)

de Borst, René

1991-12-01

Methods are reviewed for analysing highly localised failure and bifurcation modes in discretised mechanical systems as typically arise in numerical simulations of failure in soils, rocks, metals and concrete. By the example of a plane-strain biaxial test it is shown that strain softening and lack of normality in elasto-plastic constitutive equations and the ensuing loss of ellipticity of the governing field equations cause a pathological mesh dependence of numerical solutions for such problems, thus rendering the results effectively meaningless. The need for introduction of higher-order continuum models is emphasised to remedy this shortcoming of the conventional approach. For one such a continuum model, namely the unconstrained Cosserat continuum, it is demonstrated that meaningful and convergent solutions (in the sense that a finite width of the localisation zone is computed upon mesh refinement) can be obtained.

A continuum state variable theory to model the size-dependent surface energy of nanostructures.

PubMed

Jamshidian, Mostafa; Thamburaja, Prakash; Rabczuk, Timon

2015-10-14

We propose a continuum-based state variable theory to quantify the excess surface free energy density throughout a nanostructure. The size-dependent effect exhibited by nanoplates and spherical nanoparticles i.e. the reduction of surface energy with reducing nanostructure size is well-captured by our continuum state variable theory. Our constitutive theory is also able to predict the reducing energetic difference between the surface and interior (bulk) portions of a nanostructure with decreasing nanostructure size.

Computation of forces arising from the polarizable continuum model within the domain-decomposition paradigm

NASA Astrophysics Data System (ADS)

Gatto, Paolo; Lipparini, Filippo; Stamm, Benjamin

2017-12-01

The domain-decomposition (dd) paradigm, originally introduced for the conductor-like screening model, has been recently extended to the dielectric Polarizable Continuum Model (PCM), resulting in the ddPCM method. We present here a complete derivation of the analytical derivatives of the ddPCM energy with respect to the positions of the solute's atoms and discuss their efficient implementation. As it is the case for the energy, we observe a quadratic scaling, which is discussed and demonstrated with numerical tests.

Constitutive Relationships and Models in Continuum Theories of Multiphase Flows. [conferences

NASA Technical Reports Server (NTRS)

Decker, Rand (Editor)

1989-01-01

In April, 1989, a workshop on constitutive relationships and models in continuum theories of multiphase flows was held at NASA's Marshall Space Flight Center. Topics of constitutive relationships for the partial or per phase stresses, including the concept of solid phase pressure are discussed. Models used for the exchange of mass, momentum, and energy between the phases in a multiphase flow are also discussed. The program, abstracts, and texts of the presentations from the workshop are included.

Modeling of Pedestrian Flows Using Hybrid Models of Euler Equations and Dynamical Systems

NASA Astrophysics Data System (ADS)

Bärwolff, Günter; Slawig, Thomas; Schwandt, Hartmut

2007-09-01

In the last years various systems have been developed for controlling, planning and predicting the traffic of persons and vehicles, in particular under security aspects. Going beyond pure counting and statistical models, approaches were found to be very adequate and accurate which are based on well-known concepts originally developed in very different research areas, namely continuum mechanics and computer science. In the present paper, we outline a continuum mechanical approach for the description of pedestrain flow.

Dynamic Modelling for Planar Extensible Continuum Robot Manipulators

DTIC Science & Technology

2006-01-01

5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) 5d. PROJECT NUMBER 5e. TASK NUMBER 5f. WORK UNIT NUMBER 7... octopus arm [18]. The OCTARM, shown in Figure 1, is a three-section robot with nine degrees of freedom. Aside from two axis bending with constant... octopus arm. However, while allowing extensibility, the model is based on an approximation (by a Þnite number of linear models) to the true continuum

Thermodynamic Analysis of Chemically Reacting Mixtures-Comparison of First and Second Order Models.

PubMed

Pekař, Miloslav

2018-01-01

Recently, a method based on non-equilibrium continuum thermodynamics which derives thermodynamically consistent reaction rate models together with thermodynamic constraints on their parameters was analyzed using a triangular reaction scheme. The scheme was kinetically of the first order. Here, the analysis is further developed for several first and second order schemes to gain a deeper insight into the thermodynamic consistency of rate equations and relationships between chemical thermodynamic and kinetics. It is shown that the thermodynamic constraints on the so-called proper rate coefficient are usually simple sign restrictions consistent with the supposed reaction directions. Constraints on the so-called coupling rate coefficients are more complex and weaker. This means more freedom in kinetic coupling between reaction steps in a scheme, i.e., in the kinetic effects of other reactions on the rate of some reaction in a reacting system. When compared with traditional mass-action rate equations, the method allows a reduction in the number of traditional rate constants to be evaluated from data, i.e., a reduction in the dimensionality of the parameter estimation problem. This is due to identifying relationships between mass-action rate constants (relationships which also include thermodynamic equilibrium constants) which have so far been unknown.

Typology of nonlinear activity waves in a layered neural continuum.

PubMed

Koch, Paul; Leisman, Gerry

2006-04-01

Neural tissue, a medium containing electro-chemical energy, can amplify small increments in cellular activity. The growing disturbance, measured as the fraction of active cells, manifests as propagating waves. In a layered geometry with a time delay in synaptic signals between the layers, the delay is instrumental in determining the amplified wavelengths. The growth of the waves is limited by the finite number of neural cells in a given region of the continuum. As wave growth saturates, the resulting activity patterns in space and time show a variety of forms, ranging from regular monochromatic waves to highly irregular mixtures of different spatial frequencies. The type of wave configuration is determined by a number of parameters, including alertness and synaptic conditioning as well as delay. For all cases studied, using numerical solution of the nonlinear Wilson-Cowan (1973) equations, there is an interval in delay in which the wave mixing occurs. As delay increases through this interval, during a series of consecutive waves propagating through a continuum region, the activity within that region changes from a single-frequency to a multiple-frequency pattern and back again. The diverse spatio-temporal patterns give a more concrete form to several metaphors advanced over the years to attempt an explanation of cognitive phenomena: Activity waves embody the "holographic memory" (Pribram, 1991); wave mixing provides a plausible cause of the competition called "neural Darwinism" (Edelman, 1988); finally the consecutive generation of growing neural waves can explain the discontinuousness of "psychological time" (Stroud, 1955).

On the value of surface saturated area dynamics mapped with thermal infrared imagery for modeling the hillslope-riparian-stream continuum

NASA Astrophysics Data System (ADS)

Glaser, Barbara; Klaus, Julian; Frei, Sven; Frentress, Jay; Pfister, Laurent; Hopp, Luisa

2016-10-01

The highly dynamic processes within a hillslope-riparian-stream (HRS) continuum are known to affect streamflow generation, but are yet not fully understood. Within this study, we simulated a headwater HRS continuum in western Luxembourg with an integrated hydrologic surface subsurface model (HydroGeoSphere). The model was setup with thorough consideration of catchment-specific attributes and we performed a multicriteria model evaluation (4 years) with special focus on the temporally varying spatial patterns of surface saturation. We used a portable thermal infrared (TIR) camera to map surface saturation with a high spatial resolution and collected 20 panoramic snapshots of the riparian zone (approx. 10 m × 20 m) under different hydrologic conditions. Qualitative and quantitative comparison of the processed TIR panoramas and the corresponding model output panoramas revealed a good agreement between spatiotemporal dynamic model and field surface saturation patterns. A double logarithmic linear relationship between surface saturation extent and discharge was similar for modeled and observed data. This provided confidence in the capability of an integrated hydrologic surface subsurface model to represent temporal and spatial water flux dynamics at small (HRS continuum) scales. However, model scenarios with different parameterizations of the riparian zone showed that discharge and surface saturation were controlled by different parameters and hardly influenced each other. Surface saturation only affected very fast runoff responses with a small volumetric contribution to stream discharge, indicating that the dynamic surface saturation in the riparian zone does not necessarily imply a major control on runoff generation.

Dynamic analysis of Space Shuttle/RMS configuration using continuum approach

NASA Technical Reports Server (NTRS)

Ramakrishnan, Jayant; Taylor, Lawrence W., Jr.

1994-01-01

The initial assembly of Space Station Freedom involves the Space Shuttle, its Remote Manipulation System (RMS) and the evolving Space Station Freedom. The dynamics of this coupled system involves both the structural and the control system dynamics of each of these components. The modeling and analysis of such an assembly is made even more formidable by kinematic and joint nonlinearities. The current practice of modeling such flexible structures is to use finite element modeling in which the mass and interior dynamics is ignored between thousands of nodes, for each major component. The model characteristics of only tens of modes are kept out of thousands which are calculated. The components are then connected by approximating the boundary conditions and inserting the control system dynamics. In this paper continuum models are used instead of finite element models because of the improved accuracy, reduced number of model parameters, the avoidance of model order reduction, and the ability to represent the structural and control system dynamics in the same system of equations. Dynamic analysis of linear versions of the model is performed and compared with finite element model results. Additionally, the transfer matrix to continuum modeling is presented.

Modelling of Dynamic Rock Fracture Process with a Rate-Dependent Combined Continuum Damage-Embedded Discontinuity Model Incorporating Microstructure

NASA Astrophysics Data System (ADS)

Saksala, Timo

2016-10-01

This paper deals with numerical modelling of rock fracture under dynamic loading. For this end, a combined continuum damage-embedded discontinuity model is applied in finite element modelling of crack propagation in rock. In this model, the strong loading rate sensitivity of rock is captured by the rate-dependent continuum scalar damage model that controls the pre-peak nonlinear hardening part of rock behaviour. The post-peak exponential softening part of the rock behaviour is governed by the embedded displacement discontinuity model describing the mode I, mode II and mixed mode fracture of rock. Rock heterogeneity is incorporated in the present approach by random description of the rock mineral texture based on the Voronoi tessellation. The model performance is demonstrated in numerical examples where the uniaxial tension and compression tests on rock are simulated. Finally, the dynamic three-point bending test of a semicircular disc is simulated in order to show that the model correctly predicts the strain rate-dependent tensile strengths as well as the failure modes of rock in this test. Special emphasis is laid on modelling the loading rate sensitivity of tensile strength of Laurentian granite.

Isostaticity in Cosserat Continuum

DTIC Science & Technology

2012-01-01

Geotech . Eng. Div. 106(4), 419–433 (1980) 13. Walker, D.M., Tordesillas, A., Thornton, C., Behringer, R.P., Zhang, J., Peters, J.F.: Percolating contact...thermomicromechanical approach to multiscale continuum modeling of dense granular materials. Acta Geotech . 3, 225–240 (2008) 17. Oda, M., Takemura, T

Grain transport mechanics in shallow flow

USDA-ARS?s Scientific Manuscript database

A physical model based on continuum multiphase flow is described to represent saltating transport of grains in shallow overland flows. The two-phase continuum flow of water and sediment considers coupled St.Venant type equations. The interactive cumulative effect of grains is incorporated by a dispe...

Grain transport mechanics in shallow overland flow

USDA-ARS?s Scientific Manuscript database

A physical model based on continuum multiphase flow is described to represent saltating transport of grains in shallow overland flow. The two phase continuum flow of water and sediment considers coupled St.Venant type equations. The interactive cumulative effect of grains is incorporated by a disper...

Polymers at interfaces and in colloidal dispersions.

PubMed

Fleer, Gerard J

2010-09-15

This review is an extended version of the Overbeek lecture 2009, given at the occasion of the 23rd Conference of ECIS (European Colloid and Interface Society) in Antalya, where I received the fifth Overbeek Gold Medal awarded by ECIS. I first summarize the basics of numerical SF-SCF: the Scheutjens-Fleer version of Self-Consistent-Field theory for inhomogeneous systems, including polymer adsorption and depletion. The conformational statistics are taken from the (non-SCF) DiMarzio-Rubin lattice model for homopolymer adsorption, which enumerates the conformational details exactly by a discrete propagator for the endpoint distribution but does not account for polymer-solvent interaction and for the volume-filling constraint. SF-SCF corrects for this by adjusting the field such that it becomes self-consistent. The model can be generalized to more complex systems: polydispersity, brushes, random and block copolymers, polyelectrolytes, branching, surfactants, micelles, membranes, vesicles, wetting, etc. On a mean-field level the results are exact; the disadvantage is that only numerical data are obtained. Extensions to excluded-volume polymers are in progress. Analytical approximations for simple systems are based upon solving the Edwards diffusion equation. This equation is the continuum variant of the lattice propagator, but ignores the finite segment size (analogous to the Poisson-Boltzmann equation without a Stern layer). By using the discrete propagator for segments next to the surface as the boundary condition in the continuum model, the finite segment size can be introduced into the continuum description, like the ion size in the Stern-Poisson-Boltzmann model. In most cases a ground-state approximation is needed to find analytical solutions. In this way realistic analytical approximations for simple cases can be found, including depletion effects that occur in mixtures of colloids plus non-adsorbing polymers. In the final part of this review I discuss a generalization of the free-volume theory (FVT) for the phase behavior of colloids and non-adsorbing polymer. In FVT the polymer is considered to be ideal: the osmotic pressure Pi follows the Van 't Hoff law, the depletion thickness delta equals the radius of gyration. This restricts the validity of FVT to the so-called colloid limit (polymer much smaller than the colloids). We have been able to find simple analytical approximations for Pi and delta which account for non-ideality and include established results for the semidilute limit. So we could generalize FVT to GFVT, and can now also describe the so-called protein limit (polymer larger than the 'protein-like' colloids), where the binodal polymer concentrations scale in a simple way with the polymer/colloid size ratio. For an intermediate case (polymer size approximately colloid size) we could give a quantitative description of careful experimental data. Copyright 2010 Elsevier B.V. All rights reserved.

Multiscale modeling and simulation of microtubule-motor-protein assemblies

NASA Astrophysics Data System (ADS)

Gao, Tong; Blackwell, Robert; Glaser, Matthew A.; Betterton, M. D.; Shelley, Michael J.

2015-12-01

Microtubules and motor proteins self-organize into biologically important assemblies including the mitotic spindle and the centrosomal microtubule array. Outside of cells, microtubule-motor mixtures can form novel active liquid-crystalline materials driven out of equilibrium by adenosine triphosphate-consuming motor proteins. Microscopic motor activity causes polarity-dependent interactions between motor proteins and microtubules, but how these interactions yield larger-scale dynamical behavior such as complex flows and defect dynamics is not well understood. We develop a multiscale theory for microtubule-motor systems in which Brownian dynamics simulations of polar microtubules driven by motors are used to study microscopic organization and stresses created by motor-mediated microtubule interactions. We identify polarity-sorting and crosslink tether relaxation as two polar-specific sources of active destabilizing stress. We then develop a continuum Doi-Onsager model that captures polarity sorting and the hydrodynamic flows generated by these polar-specific active stresses. In simulations of active nematic flows on immersed surfaces, the active stresses drive turbulent flow dynamics and continuous generation and annihilation of disclination defects. The dynamics follow from two instabilities, and accounting for the immersed nature of the experiment yields unambiguous characteristic length and time scales. When turning off the hydrodynamics in the Doi-Onsager model, we capture formation of polar lanes as observed in the Brownian dynamics simulation.

Multiscale modeling and simulation of microtubule-motor-protein assemblies.

PubMed

Gao, Tong; Blackwell, Robert; Glaser, Matthew A; Betterton, M D; Shelley, Michael J

2015-01-01

Microtubules and motor proteins self-organize into biologically important assemblies including the mitotic spindle and the centrosomal microtubule array. Outside of cells, microtubule-motor mixtures can form novel active liquid-crystalline materials driven out of equilibrium by adenosine triphosphate-consuming motor proteins. Microscopic motor activity causes polarity-dependent interactions between motor proteins and microtubules, but how these interactions yield larger-scale dynamical behavior such as complex flows and defect dynamics is not well understood. We develop a multiscale theory for microtubule-motor systems in which Brownian dynamics simulations of polar microtubules driven by motors are used to study microscopic organization and stresses created by motor-mediated microtubule interactions. We identify polarity-sorting and crosslink tether relaxation as two polar-specific sources of active destabilizing stress. We then develop a continuum Doi-Onsager model that captures polarity sorting and the hydrodynamic flows generated by these polar-specific active stresses. In simulations of active nematic flows on immersed surfaces, the active stresses drive turbulent flow dynamics and continuous generation and annihilation of disclination defects. The dynamics follow from two instabilities, and accounting for the immersed nature of the experiment yields unambiguous characteristic length and time scales. When turning off the hydrodynamics in the Doi-Onsager model, we capture formation of polar lanes as observed in the Brownian dynamics simulation.

Multiscale modeling and simulation of microtubule–motor-protein assemblies

PubMed Central

Gao, Tong; Blackwell, Robert; Glaser, Matthew A.; Betterton, M. D.; Shelley, Michael J.

2016-01-01

Microtubules and motor proteins self-organize into biologically important assemblies including the mitotic spindle and the centrosomal microtubule array. Outside of cells, microtubule-motor mixtures can form novel active liquid-crystalline materials driven out of equilibrium by adenosine triphosphate–consuming motor proteins. Microscopic motor activity causes polarity-dependent interactions between motor proteins and microtubules, but how these interactions yield larger-scale dynamical behavior such as complex flows and defect dynamics is not well understood. We develop a multiscale theory for microtubule-motor systems in which Brownian dynamics simulations of polar microtubules driven by motors are used to study microscopic organization and stresses created by motor-mediated microtubule interactions. We identify polarity-sorting and crosslink tether relaxation as two polar-specific sources of active destabilizing stress. We then develop a continuum Doi-Onsager model that captures polarity sorting and the hydrodynamic flows generated by these polar-specific active stresses. In simulations of active nematic flows on immersed surfaces, the active stresses drive turbulent flow dynamics and continuous generation and annihilation of disclination defects. The dynamics follow from two instabilities, and accounting for the immersed nature of the experiment yields unambiguous characteristic length and time scales. When turning off the hydrodynamics in the Doi-Onsager model, we capture formation of polar lanes as observed in the Brownian dynamics simulation. PMID:26764729

Multi-Length Scale-Enriched Continuum-Level Material Model for Kevlar (registered trademark)-Fiber-Reinforced Polymer-Matrix Composites

DTIC Science & Technology

2013-03-01

of coarser-scale materials and structures containing Kevlar fibers (e.g., yarns, fabrics, plies, lamina, and laminates ). Journal of Materials...Multi-Length Scale-Enriched Continuum-Level Material Model for Kevlar -Fiber-Reinforced Polymer-Matrix Composites M. Grujicic, B. Pandurangan, J.S...extensive set of molecular-level computational analyses regarding the role of various microstructural/morphological defects on the Kevlar fiber

Continuum-kinetic-microscopic model of lung clearance due to core-annular fluid entrainment

PubMed Central

Mitran, Sorin

2013-01-01

The human lung is protected against aspirated infectious and toxic agents by a thin liquid layer lining the interior of the airways. This airway surface liquid is a bilayer composed of a viscoelastic mucus layer supported by a fluid film known as the periciliary liquid. The viscoelastic behavior of the mucus layer is principally due to long-chain polymers known as mucins. The airway surface liquid is cleared from the lung by ciliary transport, surface tension gradients, and airflow shear forces. This work presents a multiscale model of the effect of airflow shear forces, as exerted by tidal breathing and cough, upon clearance. The composition of the mucus layer is complex and variable in time. To avoid the restrictions imposed by adopting a viscoelastic flow model of limited validity, a multiscale computational model is introduced in which the continuum-level properties of the airway surface liquid are determined by microscopic simulation of long-chain polymers. A bridge between microscopic and continuum levels is constructed through a kinetic-level probability density function describing polymer chain configurations. The overall multiscale framework is especially suited to biological problems due to the flexibility afforded in specifying microscopic constituents, and examining the effects of various constituents upon overall mucus transport at the continuum scale. PMID:23729842

Continuum-kinetic-microscopic model of lung clearance due to core-annular fluid entrainment

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

Mitran, Sorin, E-mail: mitran@unc.edu

2013-07-01

The human lung is protected against aspirated infectious and toxic agents by a thin liquid layer lining the interior of the airways. This airway surface liquid is a bilayer composed of a viscoelastic mucus layer supported by a fluid film known as the periciliary liquid. The viscoelastic behavior of the mucus layer is principally due to long-chain polymers known as mucins. The airway surface liquid is cleared from the lung by ciliary transport, surface tension gradients, and airflow shear forces. This work presents a multiscale model of the effect of airflow shear forces, as exerted by tidal breathing and cough,more » upon clearance. The composition of the mucus layer is complex and variable in time. To avoid the restrictions imposed by adopting a viscoelastic flow model of limited validity, a multiscale computational model is introduced in which the continuum-level properties of the airway surface liquid are determined by microscopic simulation of long-chain polymers. A bridge between microscopic and continuum levels is constructed through a kinetic-level probability density function describing polymer chain configurations. The overall multiscale framework is especially suited to biological problems due to the flexibility afforded in specifying microscopic constituents, and examining the effects of various constituents upon overall mucus transport at the continuum scale.« less

Continuum-kinetic-microscopic model of lung clearance due to core-annular fluid entrainment

NASA Astrophysics Data System (ADS)

Mitran, Sorin

2013-07-01

The human lung is protected against aspirated infectious and toxic agents by a thin liquid layer lining the interior of the airways. This airway surface liquid is a bilayer composed of a viscoelastic mucus layer supported by a fluid film known as the periciliary liquid. The viscoelastic behavior of the mucus layer is principally due to long-chain polymers known as mucins. The airway surface liquid is cleared from the lung by ciliary transport, surface tension gradients, and airflow shear forces. This work presents a multiscale model of the effect of airflow shear forces, as exerted by tidal breathing and cough, upon clearance. The composition of the mucus layer is complex and variable in time. To avoid the restrictions imposed by adopting a viscoelastic flow model of limited validity, a multiscale computational model is introduced in which the continuum-level properties of the airway surface liquid are determined by microscopic simulation of long-chain polymers. A bridge between microscopic and continuum levels is constructed through a kinetic-level probability density function describing polymer chain configurations. The overall multiscale framework is especially suited to biological problems due to the flexibility afforded in specifying microscopic constituents, and examining the effects of various constituents upon overall mucus transport at the continuum scale.

Effect of drug particle size in ultrasound compacted tablets. Continuum percolation model approach.

PubMed

Millán, Mónica; Caraballo, Isidoro

2006-03-09

The main objective of this work is to study the influence of the drug particle size on the pharmaceutical availability of ultrasound compacted tablets. Inert matrix systems containing different drug particle sizes were prepared using both, an ultrasound-assisted press and a traditional eccentric machine. Potassium chloride was used as drug model and Eudragit RS-PM as matrix forming excipient. The excipient particle size was kept constant. The cross-sectional microphotographs of ultrasound tablets show the existence of a quasi-continuum medium. Keeping constant the drug load, US-tablets showed very similar release rates, whereas for traditional tablets, an increase in the particle size resulted in a clear decrease in the release rate. In these tablets, the excipient forms an almost continuum medium. In an infinite theoretical system of these characteristics, the size of the drug particles will not modify the percolation threshold. The percolation of the excipient in this system can be assimilated to a continuum percolation model. In accordance with the proposed model, a lower influence of the drug particle size on the drug release rate was obtained for the US-tablets in comparison with traditional tablets. This fact can be indicative of the similarity of the drug percolation thresholds in these systems.

Mixed Convective Condensation in Enclosures with Noncondensable Gases

NASA Astrophysics Data System (ADS)

Fox, Richard John

1994-01-01

A transient, two-dimensional, numerical model was developed in order to study the laminar flow, heat, and mass transfer in a vertical reflux condenser loaded with vapor and noncondensable gas. The simplified model treats the two-component (gas/vapor), two-phase (vapor/liquid) mixture as a continuum by making use of conservation equations for mass continuity, momentum, species, and energy. The liquid mist phase is formed in such a way as to obey one of three conditions: thermodynamic equilibrium, complete nonequilibrium (no mist formation), or partial equilibrium (partial supersaturation). In developing the model, special attention was paid to the formulation of the boundary conditions, global continuity, and numerical efficiency. Two different mixture combinations were used in order to create stable and unstable systems. Steam-helium mixtures (Mv, = 18, Mg = 4) were found to exhibit stable flows with the lighter helium trapped in the upper portion of the condenser, shutting off condensation in that region. Steam-air mixtures (M_ {v}, = 18, Mg = 28) were found to exhibit varying degrees of instability, depending on the noncondensable gas and heat load, owing to the accumulation of the heavy gas near the condensing surface. Under low gas loading cases (Pg = 0.031 kg/m^3) the natural convective fluctuations were found to be weak and the flow was more easily dominated by the forced convective inlet flow and wall suction. At such low gas loadings, stable, asymmetric flow patterns persisted up to high powers. Large gas loadings (Pg = 0.196 kg/m^3) showed much stronger natural convective effects. Regions of counterflowing vapor and gas were found to promote stronger mixing as the power was increased. Regions of noncondensing gas were found to blanket the condenser walls as the suction velocity increased, resulting in a strong resistance to heat and mass transfer and consequent increase in system pressure. Moderate gas loadings (Pg = 0.065 kg/m ^3) were found to exhibit intermediate behavior between the low and high gas loading cases. For the moderate gas loading cases, a bifurcation was found to occur when Re was increased beyond a critical value, forcing the system into one of two stable, distinct flow patterns. Each branch of the bifurcation was found to correspond to the flows that occur in either the low or high gas loading cases, and radically different heat transfer performance was encountered for the same system parameters. The model was also used to simulate experiments conducted in a vertical reflux thermosyphon using steam -air mixtures. The qualitative aspects of the flow were in reasonable agreement between the model and experiment and trends in the local heat transfer were similar. By converting latent heat energy into sensible heat energy, mist formation was found to increase the system temperature and, as a consequence, the overall heat transfer coefficient was lowered. However, the total heat transfer rate was not sensitive to mist formation since the reduction in the latent heat transfer was accompanied by a corresponding increase in the sensible heat transfer, altering the mode but not the magnitude of the total heat transfer.

Model Reduction in Biomechanics

NASA Astrophysics Data System (ADS)

Feng, Yan

The mechanical characteristic of the cell is primarily performed by the cytoskeleton. Microtubules, actin, and intermediate filaments are the three main cytoskeletal polymers. Of these, microtubules are the stiffest and have multiple functions within a cell that include: providing tracks for intracellular transport, transmitting the mechanical force necessary for cell division during mitosis, and providing sufficient stiffness for propulsion in flagella and cilia. Microtubule mechanics has been studied by a variety of methods: detailed molecular dynamics (MD), coarse-grained models, engineering type models, and elastic continuum models. In principle, atomistic MD simulations should be able to predict all desired mechanical properties of a single molecule, however, in practice the large computational resources are required to carry out a simulation of larger biomolecular system. Due to the limited accessibility using even the most ambitious all-atom models and the demand for the multiscale molecular modeling and simulation, the emergence of the reduced models is critically important to provide the capability for investigating the biomolecular dynamics that are critical to many biological processes. Then the coarse-grained models, such as elastic network models and anisotropic network models, have been shown to bequite accurate in predicting microtubule mechanical response, but still requires significant computational resources. On the other hand, the microtubule is treated as comprising materials with certain continuum material properties. Such continuum models, especially Euler-Bernoulli beam models, are often used to extract mechanical parameters from experimental results. The microtubule is treated as comprising materials with certain continuum material properties. Such continuum models, especially Euler-Bernoulli beam models in which the biomolecular system is assumed as homogeneous isotropic materials with solid cross-sections, are often used to extract mechanical parameters from experimental results. However, in real biological world, these homogeneous and isotropic assumptions are usually invalidate. Thus, instead of using hypothesized model, a specific continuum model at mesoscopic scale can be introduced based upon data reduction of the results from molecular simulations at atomistic level. Once a continuum model is established, it can provide details on the distribution of stresses and strains induced within the biomolecular system which is useful in determining the distribution and transmission of these forces to the cytoskeletal and sub-cellular components, and help us gain a better understanding in cell mechanics. A data-driven model reduction approach to the problem of microtubule mechanics as an application is present, a beam element is constructed for microtubules based upon data reduction of the results from molecular simulation of the carbon backbone chain of alphabeta-tubulin dimers. The data base of mechanical responses to various types of loads from molecular simulation is reduced to dominant modes. The dominant modes are subsequently used to construct the stiffness matrix of a beam element that captures the anisotropic behavior and deformation mode coupling that arises from a microtubule's spiral structure. In contrast to standard Euler-Bernoulli or Timoshenko beam elements, the link between forces and node displacements results not from hypothesized deformation behavior, but directly from the data obtained by molecular scale simulation. Differences between the resulting microtubule data-driven beam model (MTDDBM) and standard beam elements are presented, with a focus on coupling of bending, stretch, shear deformations. The MTDDBM is just as economical to use as a standard beam element, and allows accurate reconstruction of the mechanical behavior of structures within a cell as exemplified in a simple model of a component element of the mitotic spindle.

Modeling photopolarimetric characteristics of comet dust as a polydisperse mixture of polyshaped rough spheroids

NASA Astrophysics Data System (ADS)

Kolokolova, L.; Das, H.; Dubovik, O.; Lapyonok, T.

2013-12-01

It is widely recognized now that the main component of comet dust is aggregated particles that consist of submicron grains. It is also well known that cometary dust obey a rather wide size distribution with abundant particles whose size reaches dozens of microns. However, numerous attempts of computer simulation of light scattering by comet dust using aggregated particles have not succeeded to consider particles larger than a couple of microns due to limitations in the memory and speed of available computers. Attempts to substitute aggregates by polydisperse solid particles (spheres, spheroids, cylinders) could not consistently reproduce observed angular and spectral characteristics of comet brightness and polarization even in such a general case as polyshaped (i.e. containing particles of a variety of aspect ratios) mixture of spheroids (Kolokolova et al., In: Photopolarimetry in Remote Sensing, Kluwer Acad. Publ., 431, 2004). In this study we are checking how well cometary dust can be modeled using modeling tools for rough spheroids. With this purpose we use the software package described in Dubovik et al. (J. Geophys. Res., 111, D11208, doi:10.1029/2005JD006619d, 2006) that allows for a substantial reduction of computer time in calculating scattering properties of spheroid mixtures by means of using pre-calculated kernels - quadrature coefficients employed in the numerical integration of spheroid optical properties over size and shape. The kernels were pre-calculated for spheroids of 25 axis ratios, ranging from 0.3 to 3, and 42 size bins within the size parameter range 0.01 - 625. This software package has been recently expanded with the possibility of simulating not only smooth but also rough spheroids that is used in present study. We consider refractive indexes of the materials typical for comet dust: silicate, carbon, organics, and their mixtures. We also consider porous particles accounting on voids in the spheroids through effective medium approach. The roughness of the spheroids is considered as a normal distribution of particle surface slopes and can be of different degree depending on the standard deviation of the distribution, σ, where σ=0 corresponds to smooth surface and σ=0.5 describes severely rough surface (see Young et al., J. Atm. Sci., 70, 330, 2012). We perform computations for two wavelengths, typical for blue (447nm) and red (640nm) cometary continuum filters. We compare phase angle dependence of polarization and brightness and their spectral change obtained with the rough-spheroid model with those observed for comets (e.g. Kolokolova et al., In: Comets 2, Arizona Press, 577, 2004) to see how well rough spheroids can reproduce cometary low albedo, red color, red polarimetric color, negative polarization at small phase angles and polarization maximum at medium phase angles.

Spectral studies of SiCl4 + N2O + Ar and SiH4 + Ar mixtures in a shock tube in 160-550 nm range

NASA Technical Reports Server (NTRS)

Park, C.; Fujiwara, T.

1978-01-01

Gases containing SiO, SiO2, SiH, and Si2 were produced in the reflected-shock region of a shock tube by heating SiCl4 + N2O + Ar and SiH4 + Ar mixtures with shock waves. Spectral absorption characteristics were measured in the 160-550 nm wavelength range and in the 2800-3600 K temperature range and compared to calculated values. The sums of the squares of electronic transition moments at equilibrium separation were derived. It was found that absorption by SiO2 and other known bands of SiO, SiH, and Si2 were too weak to be measured. The cross section of absorption by a continuum, believed due to SiH, varied from 2.5 x 10 to the -17th sq cm at 280 nm to 1.6 x 10 to the -18th sq cm at 440 nm.

Water vapor self-continuum absorption measurements in the 4.0 and 2.1 μm transparency windows

NASA Astrophysics Data System (ADS)

Richard, L.; Vasilchenko, S.; Mondelain, D.; Ventrillard, I.; Romanini, D.; Campargue, A.

2017-11-01

In a recent contribution [A. Campargue, S. Kassi, D. Mondelain, S. Vasilchenko, D. Romanini, Accurate laboratory determination of the near infrared water vapor self-continuum: A test of the MT_CKD model. J. Geophys. Res. Atmos., 121,13,180-13,203, doi:10.1002/2016JD025531], we reported accurate water vapor absorption continuum measurements by Cavity Ring-down Spectroscopy (CRDS) and Optical-Feedback-Cavity Enhanced Absorption Spectroscopy (OF-CEAS) at selected spectral points of 4 near infrared transparency windows. In the present work, the self-continuum cross-sections, CS, are determined for two new spectral points. The 2491 cm-1 spectral point in the region of maximum transparency of the 4.0 μm window was measured by OF-CEAS in the 23-52 °C temperature range. The 4435 cm-1 spectral point of the 2.1 μm window was measured by CRDS at room temperature. The self-continuum cross-sections were determined from the pressure squared dependence of the continuum absorption. Comparison to the literature shows a reasonable agreement with 1970 s and 1980 s measurements using a grating spectrograph in the 4.0 μm window and a very good consistency with our previous laser measurements in the 2.1 μm window. For both studied spectral points, our values are much smaller than previous room temperature measurements by Fourier Transform Spectroscopy. Significant deviations (up to about a factor 4) are noted compared to the widely used semi empirical MT_CKD model of the absorption continuum. The measured temperature dependence at 2491 cm-1 is consistent with previous high temperature measurements in the 4.0 μm window and follows an exp(D0/kT) law, D0 being the dissociation energy of the water dimer.

A mesoscopic bridging scale method for fluids and coupling dissipative particle dynamics with continuum finite element method

PubMed Central

Kojic, Milos; Filipovic, Nenad; Tsuda, Akira

2012-01-01

A multiscale procedure to couple a mesoscale discrete particle model and a macroscale continuum model of incompressible fluid flow is proposed in this study. We call this procedure the mesoscopic bridging scale (MBS) method since it is developed on the basis of the bridging scale method for coupling molecular dynamics and finite element models [G.J. Wagner, W.K. Liu, Coupling of atomistic and continuum simulations using a bridging scale decomposition, J. Comput. Phys. 190 (2003) 249–274]. We derive the governing equations of the MBS method and show that the differential equations of motion of the mesoscale discrete particle model and finite element (FE) model are only coupled through the force terms. Based on this coupling, we express the finite element equations which rely on the Navier–Stokes and continuity equations, in a way that the internal nodal FE forces are evaluated using viscous stresses from the mesoscale model. The dissipative particle dynamics (DPD) method for the discrete particle mesoscale model is employed. The entire fluid domain is divided into a local domain and a global domain. Fluid flow in the local domain is modeled with both DPD and FE method, while fluid flow in the global domain is modeled by the FE method only. The MBS method is suitable for modeling complex (colloidal) fluid flows, where continuum methods are sufficiently accurate only in the large fluid domain, while small, local regions of particular interest require detailed modeling by mesoscopic discrete particles. Solved examples – simple Poiseuille and driven cavity flows illustrate the applicability of the proposed MBS method. PMID:23814322

Pore-scale and Continuum Simulations of Solute Transport Micromodel Benchmark Experiments

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

Oostrom, Martinus; Mehmani, Yashar; Romero Gomez, Pedro DJ

Four sets of micromodel nonreactive solute transport experiments were conducted with flow velocity, grain diameter, pore-aspect ratio, and flow focusing heterogeneity as the variables. The data sets were offered to pore-scale modeling groups to test their simulators. Each set consisted of two learning experiments, for which all results was made available, and a challenge experiment, for which only the experimental description and base input parameters were provided. The experimental results showed a nonlinear dependence of the dispersion coefficient on the Peclet number, a negligible effect of the pore-aspect ratio on transverse mixing, and considerably enhanced mixing due to flow focusing.more » Five pore-scale models and one continuum-scale model were used to simulate the experiments. Of the pore-scale models, two used a pore-network (PN) method, two others are based on a lattice-Boltzmann (LB) approach, and one employed a computational fluid dynamics (CFD) technique. The learning experiments were used by the PN models to modify the standard perfect mixing approach in pore bodies into approaches to simulate the observed incomplete mixing. The LB and CFD models used these experiments to appropriately discretize the grid representations. The continuum model use published non-linear relations between transverse dispersion coefficients and Peclet numbers to compute the required dispersivity input values. Comparisons between experimental and numerical results for the four challenge experiments show that all pore-scale models were all able to satisfactorily simulate the experiments. The continuum model underestimated the required dispersivity values and, resulting in less dispersion. The PN models were able to complete the simulations in a few minutes, whereas the direct models needed up to several days on supercomputers to resolve the more complex problems.« less

A pH-induced conformational switch in a tyrosine kinase inhibitor identified by electronic spectroscopy and quantum chemical calculations.

PubMed

Khattab, Muhammad; Wang, Feng; Clayton, Andrew H A

2017-11-24

Tyrosine kinase inhibitors (TKIs) are a major class of drug utilised in the clinic. During transit to their cognate kinases, TKIs will encounter different pH environments that could have a major influence on TKI structure. To address this, we report UV-Vis spectroscopic and computational studies of the TKI, AG1478, as a function of pH. The electronic absorption spectrum of AG1478 shifted by 10 nm (from 342 nm to 332 nm) from acid to neutral pH and split into two peaks (at 334 nm and 345 nm) in highly alkaline conditions. From these transitions, the pKa value was calculated as 5.58 ± 0.01. To compute structures and spectra, time-dependent density functional theory (TD-DFT) calculations were performed along with conductor-like polarizable continuum model (CPCM) to account for implicit solvent effect. On the basis of the theoretical spectra, we could assign the AG1478 experimental spectrum at acidic pH to a mixture of two twisted conformers (71% AG1478 protonated at quinazolyl nitrogen N(1) and 29% AG1478 protonated at quinazolyl nitrogen N(3)) and at neutral pH to the neutral planar conformer. The AG1478 absorption spectrum (pH 13.3) was fitted to a mixture of neutral (70%) and NH-deprotonated species (30%). These studies reveal a pH-induced conformational transition in a TKI.

Boron nitride nanotube-based biosensing of various bacterium/viruses: continuum modelling-based simulation approach.

PubMed

Panchal, Mitesh B; Upadhyay, Sanjay H

2014-09-01

In this study, the feasibility of single walled boron nitride nanotube (SWBNNT)-based biosensors has been ensured considering the continuum modelling-based simulation approach, for mass-based detection of various bacterium/viruses. Various types of bacterium or viruses have been taken into consideration at the free-end of the cantilevered configuration of the SWBNNT, as a biosensor. Resonant frequency shift-based analysis has been performed with the adsorption of various bacterium/viruses considered as additional mass to the SWBNNT-based sensor system. The continuum mechanics-based analytical approach, considering effective wall thickness has been considered to validate the finite element method (FEM)-based simulation results, based on continuum volume-based modelling of the SWBNNT. As a systematic analysis approach, the FEM-based simulation results are found in excellent agreement with the analytical results, to analyse the SWBNNTs for their wide range of applications such as nanoresonators, biosensors, gas-sensors, transducers and so on. The obtained results suggest that by using the SWBNNT of smaller size the sensitivity of the sensor system can be enhanced and detection of the bacterium/virus having mass of 4.28 × 10⁻²⁴ kg can be effectively performed.

Workplace disaster preparedness and response: the employee assistance program continuum of services.

PubMed

Paul, Jan; Blum, Dorothy

2005-01-01

Response programs for workplace critical and traumatic events are becoming an acknowledged and sought after standard of care. The current trauma literature recognizes what goes on in the workplace between the Employee Assistance Program (EAP) and management. The authors have taken this intra-organizational relationship, assimilated the information, and developed a model that recognizes and supports management throughout the continuum of response to workplace traumatic events. The model recognizes the EAP as an important workplace resource and tool in management's ability to strike the balance of managing the workforce while assisting in recovery following workplace trauma. The introduced concept defines the continuum and highlights the before, during, and after phases, showing how EAP supports management in most effectively doing their job.

A Size-Luminosity Relationship for Protoplanetary Disks in Lupus

NASA Astrophysics Data System (ADS)

Terrell, Marie; Andrews, Sean

2018-01-01

The sizes of the 340 GHz continuum emission from 56 protoplanetary disks in the Lupus star-forming region were measured by modeling their ALMA visibility profiles. We describe the mechanism for these measurements and some preliminary results regarding the correlation between the continuum luminosities and sizes.

A Framework for Health Communication Across the HIV Treatment Continuum

PubMed Central

Van Lith, Lynn M.; Mallalieu, Elizabeth C.; Packman, Zoe R.; Myers, Emily; Ahanda, Kim Seifert; Harris, Emily; Gurman, Tilly; Figueroa, Maria-Elena

2017-01-01

Background: As test and treat rolls out, effective interventions are needed to address the determinants of outcomes across the HIV treatment continuum and ensure that people infected with HIV are promptly tested, initiate treatment early, adhere to treatment, and are virally suppressed. Communication approaches offer viable options for promoting relevant behaviors across the continuum. Conceptual Framework: This article introduces a conceptual framework, which can guide the development of effective health communication interventions and activities that aim to impact behaviors across the HIV treatment continuum in low- and medium-income countries. The framework includes HIV testing and counseling, linkage to care, retention in pre-antiretroviral therapy and antiretroviral therapy initiation in one single-stage linkage to care and treatment, and adherence for viral suppression. The determinants of behaviors vary across the continuum and include both facilitators and barriers with communication interventions designed to focus on specific determinants presented in the model. At each stage, relevant determinants occur at the various levels of the social–ecological model: intrapersonal, interpersonal, health services, community, and policy. Effective health communication interventions have mainly relied on mHealth, interpersonal communication through service providers and peers, community support groups, and treatment supporters. Discussion: The conceptual framework and evidence presented highlight areas across the continuum where health communication can significantly impact treatment outcomes to reach the 90-90-90 goals by strategically addressing key behavioral determinants. As test and treat rolls out, multifaceted health communication approaches will be critical. PMID:27930606

Differential porosimetry and permeametry for random porous media.

PubMed

Hilfer, R; Lemmer, A

2015-07-01

Accurate determination of geometrical and physical properties of natural porous materials is notoriously difficult. Continuum multiscale modeling has provided carefully calibrated realistic microstructure models of reservoir rocks with floating point accuracy. Previous measurements using synthetic microcomputed tomography (μ-CT) were based on extrapolation of resolution-dependent properties for discrete digitized approximations of the continuum microstructure. This paper reports continuum measurements of volume and specific surface with full floating point precision. It also corrects an incomplete description of rotations in earlier publications. More importantly, the methods of differential permeametry and differential porosimetry are introduced as precision tools. The continuum microstructure chosen to exemplify the methods is a homogeneous, carefully calibrated and characterized model for Fontainebleau sandstone. The sample has been publicly available since 2010 on the worldwide web as a benchmark for methodical studies of correlated random media. High-precision porosimetry gives the volume and internal surface area of the sample with floating point accuracy. Continuum results with floating point precision are compared to discrete approximations. Differential porosities and differential surface area densities allow geometrical fluctuations to be discriminated from discretization effects and numerical noise. Differential porosimetry and Fourier analysis reveal subtle periodic correlations. The findings uncover small oscillatory correlations with a period of roughly 850μm, thus implying that the sample is not strictly stationary. The correlations are attributed to the deposition algorithm that was used to ensure the grain overlap constraint. Differential permeabilities are introduced and studied. Differential porosities and permeabilities provide scale-dependent information on geometry fluctuations, thereby allowing quantitative error estimates.

Gating Mechanisms of Mechanosensitive Channels of Large Conductance, I: A Continuum Mechanics-Based Hierarchical Framework

PubMed Central

Chen, Xi; Cui, Qiang; Tang, Yuye; Yoo, Jejoong; Yethiraj, Arun

2008-01-01

A hierarchical simulation framework that integrates information from molecular dynamics (MD) simulations into a continuum model is established to study the mechanical response of mechanosensitive channel of large-conductance (MscL) using the finite element method (FEM). The proposed MD-decorated FEM (MDeFEM) approach is used to explore the detailed gating mechanisms of the MscL in Escherichia coli embedded in a palmitoyloleoylphosphatidylethanolamine lipid bilayer. In Part I of this study, the framework of MDeFEM is established. The transmembrane and cytoplasmic helices are taken to be elastic rods, the loops are modeled as springs, and the lipid bilayer is approximated by a three-layer sheet. The mechanical properties of the continuum components, as well as their interactions, are derived from molecular simulations based on atomic force fields. In addition, analytical closed-form continuum model and elastic network model are established to complement the MDeFEM approach and to capture the most essential features of gating. In Part II of this study, the detailed gating mechanisms of E. coli-MscL under various types of loading are presented and compared with experiments, structural model, and all-atom simulations, as well as the analytical models established in Part I. It is envisioned that such a hierarchical multiscale framework will find great value in the study of a variety of biological processes involving complex mechanical deformations such as muscle contraction and mechanotransduction. PMID:18390626

A Continuum Poisson-Boltzmann Model for Membrane Channel Proteins

PubMed Central

Xiao, Li; Diao, Jianxiong; Greene, D'Artagnan; Wang, Junmei; Luo, Ray

2017-01-01

Membrane proteins constitute a large portion of the human proteome and perform a variety of important functions as membrane receptors, transport proteins, enzymes, signaling proteins, and more. Computational studies of membrane proteins are usually much more complicated than those of globular proteins. Here we propose a new continuum model for Poisson-Boltzmann calculations of membrane channel proteins. Major improvements over the existing continuum slab model are as follows:1) The location and thickness of the slab model are fine-tuned based on explicit-solvent MD simulations. 2) The highly different accessibility in the membrane and water regions are addressed with a two-step, two-probe grid labeling procedure, and 3) The water pores/channels are automatically identified. The new continuum membrane model is optimized (by adjusting the membrane probe, as well as the slab thickness and center) to best reproduce the distributions of buried water molecules in the membrane region as sampled in explicit water simulations. Our optimization also shows that the widely adopted water probe of 1.4 Å for globular proteins is a very reasonable default value for membrane protein simulations. It gives the best compromise in reproducing the explicit water distributions in membrane channel proteins, at least in the water accessible pore/channel regions that we focus on. Finally, we validate the new membrane model by carrying out binding affinity calculations for a potassium channel, and we observe a good agreement with experiment results. PMID:28564540

The application of single particle hydrodynamics in continuum models of multiphase flow

NASA Technical Reports Server (NTRS)

Decker, Rand

1988-01-01

A review of the application of single particle hydrodynamics in models for the exchange of interphase momentum in continuum models of multiphase flow is presented. Considered are the equations of motion for a laminar, mechanical two phase flow. Inherent to this theory is a model for the interphase exchange of momentum due to drag between the dispersed particulate and continuous fluid phases. In addition, applications of two phase flow theory to de-mixing flows require the modeling of interphase momentum exchange due to lift forces. The applications of single particle analysis in deriving models for drag and lift are examined.

Validation of the Continuum of Care Conceptual Model for Athletic Therapy

PubMed Central

Lafave, Mark R.; Butterwick, Dale; Eubank, Breda

2015-01-01

Utilization of conceptual models in field-based emergency care currently borrows from existing standards of medical and paramedical professions. The purpose of this study was to develop and validate a comprehensive conceptual model that could account for injuries ranging from nonurgent to catastrophic events including events that do not follow traditional medical or prehospital care protocols. The conceptual model should represent the continuum of care from the time of initial injury spanning to an athlete's return to participation in their sport. Finally, the conceptual model should accommodate both novices and experts in the AT profession. This paper chronicles the content validation steps of the Continuum of Care Conceptual Model for Athletic Therapy (CCCM-AT). The stages of model development were domain and item generation, content expert validation using a three-stage modified Ebel procedure, and pilot testing. Only the final stage of the modified Ebel procedure reached a priori 80% consensus on three domains of interest: (1) heading descriptors; (2) the order of the model; (3) the conceptual model as a whole. Future research is required to test the use of the CCCM-AT in order to understand its efficacy in teaching and practice within the AT discipline. PMID:26464897

HIV service delivery models towards 'Zero AIDS-related Deaths': a collaborative case study of 6 Asia and Pacific countries.

PubMed

Fujita, Masami; Poudel, Krishna C; Green, Kimberly; Wi, Teodora; Abeyewickreme, Iyanthi; Ghidinelli, Massimo; Kato, Masaya; Vun, Mean Chhi; Sopheap, Seng; San, Khin Ohnmar; Bollen, Phavady; Rai, Krishna Kumar; Dahal, Atul; Bhandari, Durga; Boas, Peniel; Yaipupu, Jessica; Sirinirund, Petchsri; Saonuam, Pairoj; Duong, Bui Duc; Nhan, Do Thi; Thu, Nguyen Thi Minh; Jimba, Masamine

2015-04-24

In the Asia-Pacific region, limited systematic assessment has been conducted on HIV service delivery models. Applying an analytical framework of the continuum of prevention and care, this study aimed to assess HIV service deliveries in six Asia and Pacific countries from the perspective of service availability, linking approaches and performance monitoring for maximizing HIV case detection and retention. Each country formed a review team that provided published and unpublished information from the national HIV program. Four types of continuum were examined: (i) service linkages between key population outreach and HIV diagnosis (vertical-community continuum); (ii) chronic care provision across HIV diagnosis and treatment (chronological continuum); (iii) linkages between HIV and other health services (horizontal continuum); and (iv) comprehensive care sites coordinating care provision (hub and heart of continuum). Regarding the vertical-community continuum, all districts had voluntary counselling and testing (VCT) in all countries except for Myanmar and Vietnam. In these two countries, limited VCT availability was a constraint for referring key populations reached. All countries monitored HIV testing coverage among key populations. Concerning the chronological continuum, the proportion of districts/townships having antiretroviral treatment (ART) was less than 70% except in Thailand, posing a barrier for accessing pre-ART/ART care. Mechanisms for providing chronic care and monitoring retention were less developed for VCT/pre-ART process compared to ART process in all countries. On the horizontal continuum, the availability of HIV testing for tuberculosis patients and pregnant women was limited and there were sub-optimal linkages between tuberculosis, antenatal care and HIV services except for Cambodia and Thailand. These two countries indicated higher HIV testing coverage than other countries. Regarding hub and heart of continuum, all countries had comprehensive care sites with different degrees of community involvement. The analytical framework was useful to identify similarities and considerable variations in service availability and linking approaches across the countries. The study findings would help each country critically adapt and adopt global recommendations on HIV service decentralization, linkages and integration. Especially, the findings would inform cross-fertilization among the countries and national HIV program reviews to determine county-specific measures for maximizing HIV case detection and retention.

Wave propagation in equivalent continuums representing truss lattice materials

DOE PAGES

Messner, Mark C.; Barham, Matthew I.; Kumar, Mukul; ...

2015-07-29

Stiffness scales linearly with density in stretch-dominated lattice meta-materials offering the possibility of very light yet very stiff structures. Current additive manufacturing techniques can assemble structures from lattice materials, but the design of such structures will require accurate, efficient simulation methods. Equivalent continuum models have several advantages over discrete truss models of stretch dominated lattices, including computational efficiency and ease of model construction. However, the development an equivalent model suitable for representing the dynamic response of a periodic truss in the small deformation regime is complicated by microinertial effects. This study derives a dynamic equivalent continuum model for periodic trussmore » structures suitable for representing long-wavelength wave propagation and verifies it against the full Bloch wave theory and detailed finite element simulations. The model must incorporate microinertial effects to accurately reproduce long wavelength characteristics of the response such as anisotropic elastic soundspeeds. Finally, the formulation presented here also improves upon previous work by preserving equilibrium at truss joints for simple lattices and by improving numerical stability by eliminating vertices in the effective yield surface.« less

Generating Facial Expressions Using an Anatomically Accurate Biomechanical Model.

PubMed

Wu, Tim; Hung, Alice; Mithraratne, Kumar

2014-11-01

This paper presents a computational framework for modelling the biomechanics of human facial expressions. A detailed high-order (Cubic-Hermite) finite element model of the human head was constructed using anatomical data segmented from magnetic resonance images. The model includes a superficial soft-tissue continuum consisting of skin, the subcutaneous layer and the superficial Musculo-Aponeurotic system. Embedded within this continuum mesh, are 20 pairs of facial muscles which drive facial expressions. These muscles were treated as transversely-isotropic and their anatomical geometries and fibre orientations were accurately depicted. In order to capture the relative composition of muscles and fat, material heterogeneity was also introduced into the model. Complex contact interactions between the lips, eyelids, and between superficial soft tissue continuum and deep rigid skeletal bones were also computed. In addition, this paper investigates the impact of incorporating material heterogeneity and contact interactions, which are often neglected in similar studies. Four facial expressions were simulated using the developed model and the results were compared with surface data obtained from a 3D structured-light scanner. Predicted expressions showed good agreement with the experimental data.

Ash Dispersal in Planetary Atmospheres: Continuum vs. Non-continuum Effects

NASA Astrophysics Data System (ADS)

Fagents, S. A.; Baloga, S. M.; Glaze, L. S.

2013-12-01

The dispersal of ash from a volcanic vent on any given planet is dictated by particle properties (density, shape, and size distribution), the intensity of the eruptive source, and the characteristics of the planetary environment (atmospheric structure, wind field, and gravity) into which the ash is erupted. Relating observations of potential pyroclastic deposits to source locations and eruption conditions requires a detailed quantitative understanding of the settling rates of individual particles under changing ambient conditions. For atmospheres that are well described by continuum mechanics, the conventional Newtonian description of particle motion allows particle settling velocities to be related to particle characteristics via a drag coefficient. However, under rarefied atmospheric conditions (i.e., on Mars and at high altitude on Earth), non-continuum effects become important for ash-sized particles, and an equation of motion based on statistical mechanics is required for calculating particle motion. We have developed a rigorous new treatment of particle settling under variable atmospheric conditions and applied it to Earth and Mars. When non-continuum effects are important (as dictated by the mean free path of atmospheric gas relative to the particle size), fall velocities are greater than those calculated by continuum mechanics. When continuum conditions (i.e., higher atmospheric densities) are reached during descent, our model switches to a conventional formulation that determines the appropriate drag coefficient as the particle transits varying atmospheric properties. The variation of settling velocity with altitude allows computation of particle trajectories, fall durations and downwind dispersal. Our theoretical and numerical analyses show that several key, competing factors strongly influence the downwind trajectories of ash particles and the extents of the resulting deposits. These factors include: the shape of the particles (non-spherical particles fall more slowly than spherical particle shapes commonly adopted in settling models); the formation of particle aggregates, which enhances settling rates; and the lagging of particle motion behind the ambient wind field, which results in less widely dispersed deposits. Above all, any particles experiencing non-continuum effects settle faster and are less widely dispersed than particles falling in an entirely continuum regime. Our model results demonstrate the complex interplay of these factors in the Martian environment, and our approach provides a basis for relating deposits observed in planetary datasets to candidate volcanic sources and eruption conditions. This allows for a critical reassessment of the potential for explosive volcanism to contribute to extremely widespread, fine-grained, layered deposits such as the Medusae Fossae Formation.

Steps Toward Determination of the Size and Structure of the Broad-Line Region in Active Galactic Nuclei XVI: A 13 Year Study of Spectral Variability in NGC 5548

NASA Technical Reports Server (NTRS)

Peterson, B. M.; Berlind, P.; Bertram, R.; Bischoff, K.; Bochkarev, N. G.; Burenkov, A. N.; Calkins, M.; Carrasco, L.; Chavushyan, V. H.

2002-01-01

We present the final installment of an intensive 13 year study of variations of the optical continuum and broad H beta emission line in the Seyfert 1 galaxy NGC 5548. The database consists of 1530 optical continuum measurements and 1248 H beta measurements. The H beta variations follow the continuum variations closely, with a typical time delay of about 20 days. However, a year-by-year analysis shows that the magnitude of emission-line time delay is correlated with the mean continuum flux. We argue that the data are consistent with the simple model prediction between the size of the broad-line region and the ionizing luminosity, r is proportional to L(sup 1/2)(sub ion). Moreover, the apparently linear nature of the correlation between the H beta response time and the nonstellar optical continuum F(sub opt) arises as a consequence of the changing shape of the continuum as it varies, specifically F(sub opt) is proportional to F(sup 0.56)(sub UV).

Incorporation of the TIP4P water model into a continuum solvent for computing solvation free energy

NASA Astrophysics Data System (ADS)

Yang, Pei-Kun

2014-10-01

The continuum solvent model is one of the commonly used strategies to compute solvation free energy especially for large-scale conformational transitions such as protein folding or to calculate the binding affinity of protein-protein/ligand interactions. However, the dielectric polarization for computing solvation free energy from the continuum solvent is different than that obtained from molecular dynamic simulations. To mimic the dielectric polarization surrounding a solute in molecular dynamic simulations, the first-shell water molecules was modeled using a charge distribution of TIP4P in a hard sphere; the time-averaged charge distribution from the first-shell water molecules were estimated based on the coordination number of the solute, and the orientation distribution of the first-shell waters and the intermediate water molecules were treated as that of a bulk solvent. Based on this strategy, an equation describing the solvation free energy of ions was derived.

Hybrid discrete/continuum algorithms for stochastic reaction networks

DOE PAGES

Safta, Cosmin; Sargsyan, Khachik; Debusschere, Bert; ...

2014-10-22

Direct solutions of the Chemical Master Equation (CME) governing Stochastic Reaction Networks (SRNs) are generally prohibitively expensive due to excessive numbers of possible discrete states in such systems. To enhance computational efficiency we develop a hybrid approach where the evolution of states with low molecule counts is treated with the discrete CME model while that of states with large molecule counts is modeled by the continuum Fokker-Planck equation. The Fokker-Planck equation is discretized using a 2nd order finite volume approach with appropriate treatment of flux components to avoid negative probability values. The numerical construction at the interface between the discretemore » and continuum regions implements the transfer of probability reaction by reaction according to the stoichiometry of the system. As a result, the performance of this novel hybrid approach is explored for a two-species circadian model with computational efficiency gains of about one order of magnitude.« less

PowderSim: Lagrangian Discrete and Mesh-Free Continuum Simulation Code for Cohesive Soils

NASA Technical Reports Server (NTRS)

Johnson, Scott; Walton, Otis; Settgast, Randolph

2013-01-01

PowderSim is a calculation tool that combines a discrete-element method (DEM) module, including calibrated interparticle-interaction relationships, with a mesh-free, continuum, SPH (smoothed-particle hydrodynamics) based module that utilizes enhanced, calibrated, constitutive models capable of mimicking both large deformations and the flow behavior of regolith simulants and lunar regolith under conditions anticipated during in situ resource utilization (ISRU) operations. The major innovation introduced in PowderSim is to use a mesh-free method (SPH-based) with a calibrated and slightly modified critical-state soil mechanics constitutive model to extend the ability of the simulation tool to also address full-scale engineering systems in the continuum sense. The PowderSim software maintains the ability to address particle-scale problems, like size segregation, in selected regions with a traditional DEM module, which has improved contact physics and electrostatic interaction models.

On the chain length dependence of local correlations in polymer melts and a perturbation theory of symmetric polymer blends.

PubMed

Morse, David C; Chung, Jun Kyung

2009-06-14

The self-consistent field (SCF) approach to the thermodynamics of dense polymer liquids is based on the idea that short-range correlations in a polymer liquid are almost independent of how monomers are connected into polymers over larger scales. Some limits of this idea are explored in the context of a perturbation theory for symmetric polymer blends. We consider mixtures of two structurally identical polymers, A and B, in which the AB monomer pair interaction differs slightly from the AA and BB interactions by an amount proportional to a parameter alpha. An expansion of the free energy to first order in alpha yields an excess free energy of mixing per monomer of the form alphaz(N)phi(A)phi(B) in both lattice and continuum models, where z(N) is a measure of the number of intermolecular near neighbors per monomer in a one-component (alpha=0) reference liquid with chains of length N. The quantity z(N) decreases slightly with increasing N because the concentration of intramolecular near neighbors is slightly higher for longer chains, creating a slightly deeper intermolecular correlation hole. We predict that z(N)=z(infinity)[1+betaN(-1/2)], where N is an invariant degree of polymerization and beta=(6/pi)(3/2) is a universal coefficient. This and related predictions about the slight N dependence of local correlations are confirmed by comparison to simulations of a continuum bead-spring model and to published lattice Monte Carlo simulations. We show that a renormalized one-loop theory for blends correctly describes this N dependence of local liquid structure. We also propose a way to estimate the effective interaction parameter appropriate for comparisons of simulation data to SCF theory and to coarse-grained theories of corrections to SCF theory, which is based on an extrapolation of perturbation theory to the limit N-->infinity.

Effective Boundary Conditions for Continuum Method of Investigation of Rarefied Gas Flow over Blunt Body

NASA Astrophysics Data System (ADS)

Brykina, I. G.; Rogov, B. V.; Semenov, I. L.; Tirskiy, G. A.

2011-05-01

Super- and hypersonic rarefied gas flow over blunt bodies is investigated by using asymptotically correct viscous shock layer (VSL) model with effective boundary conditions and thin viscous shock layer model. Correct shock and wall conditions for VSL are proposed with taking into account terms due to the curvature which are significant at low Reynolds number. These conditions improve original Davis's VSL model [1]. Numerical calculation of Krook equation [2] is carried out to verify continuum results. Continuum numerical and asymptotic solutions are compared with kinetic solution, free-molecule flow solution and with DSMC solutions [3, 4, 5] over a wide range of free-stream Knudsen number Kn∞. It is shown that taking into account terms with shock and surface curvatures have a pronounced effect on skin friction and heat-transfer in transitional flow regime. Using the asymptotically correct VSL model with effective boundary conditions significantly extends the range of its applicability to higher Kn∞ numbers.

An extended continuum model considering optimal velocity change with memory and numerical tests

NASA Astrophysics Data System (ADS)

Qingtao, Zhai; Hongxia, Ge; Rongjun, Cheng

2018-01-01

In this paper, an extended continuum model of traffic flow is proposed with the consideration of optimal velocity changes with memory. The new model's stability condition and KdV-Burgers equation considering the optimal velocities change with memory are deduced through linear stability theory and nonlinear analysis, respectively. Numerical simulation is carried out to study the extended continuum model, which explores how optimal velocity changes with memory affected velocity, density and energy consumption. Numerical results show that when considering the effects of optimal velocity changes with memory, the traffic jams can be suppressed efficiently. Both the memory step and sensitivity parameters of optimal velocity changes with memory will enhance the stability of traffic flow efficiently. Furthermore, numerical results demonstrates that the effect of optimal velocity changes with memory can avoid the disadvantage of historical information, which increases the stability of traffic flow on road, and so it improve the traffic flow stability and minimize cars' energy consumptions.

Influence of spatial variation of phenomenological parameters on the modeling of boundary conditions for flows with dynamic wetting

NASA Astrophysics Data System (ADS)

Hizumi, Yuka; Omori, Takeshi; Yamaguchi, Yasutaka; Kajisima, Takeo

2014-11-01

For reliable prediction of multiphase flows in micro- and nano-scales, continuum models are expected to account for small scale physics near the contact line (CL) region. Some existing works (for example the series of papers by the group of Qian and Ren) have been successful in deriving continuum models and corresponding boundary conditions which reproduce well the molecular dynamics (MD) simulation results. Their studies, however, did not fully address the issue of adsorption layer especially in the CL region, and it is still not clear if general conclusion can be deduced from their results. In the present study we investigate in detail the local viscosity and the corresponding stress tensor formulation in the solid-liquid interface and in the CL region of immiscible two-phase Couette flows by means of MD simulation. The application limit of the generalized Navier boundary condition and the continuum model with uniform viscosity is addressed by systematic coarse-graining of sampling bins.

Understanding the shock and detonation response of high explosives at the continuum and meso scales

NASA Astrophysics Data System (ADS)

Handley, C. A.; Lambourn, B. D.; Whitworth, N. J.; James, H. R.; Belfield, W. J.

2018-03-01

The shock and detonation response of high explosives has been an active research topic for more than a century. In recent years, high quality data from experiments using embedded gauges and other diagnostic techniques have inspired the development of a range of new high-fidelity computer models for explosives. The experiments and models have led to new insights, both at the continuum scale applicable to most shock and detonation experiments, and at the mesoscale relevant to hotspots and burning within explosive microstructures. This article reviews the continuum and mesoscale models, and their application to explosive phenomena, gaining insights to aid future model development and improved understanding of the physics of shock initiation and detonation propagation. In particular, it is argued that "desensitization" and the effect of porosity on high explosives can both be explained by the combined effect of thermodynamics and hydrodynamics, rather than the traditional hotspot-based explanations linked to pressure-dependent reaction rates.

Model of fracture of metal melts and the strength of melts under dynamic conditions

NASA Astrophysics Data System (ADS)

Mayer, P. N.; Mayer, A. E.

2015-07-01

The development of a continuum model of deformation and fracture of melts is needed for the description of the behavior of metals in extreme states, in particular, under high-current electron and ultrashort laser irradiation. The model proposed includes the equations of mechanics of a two-phase continuum and the equations of the kinetics of phase transitions. The change (exchange) of the volumes of dispersed and carrier phases and of the number of dispersed particles is described, and the energy and mass exchange between the phases due to phase transitions is taken into account. Molecular dynamic (MD) calculations are carried out with the use of the LAMMPS program. The continuum model is verified by MD, computational, and experimental data. The strength of aluminum, copper, and nickel is determined at various temperatures and strain rates. It is shown that an increase in the strain rate leads to an increase in the strength of a liquid metal, while an increase in temperature leads to a decrease in its strength.

Derivation of a continuum model and the energy law for moving contact lines with insoluble surfactants

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

Zhang, Zhen, E-mail: matzz@nus.edu.sg; Xu, Shixin, E-mail: matxs@nus.edu.sg; Ren, Weiqing, E-mail: matrw@nus.edu.sg

2014-06-15

A continuous model is derived for the dynamics of two immiscible fluids with moving contact lines and insoluble surfactants based on thermodynamic principles. The continuum model consists of the Navier-Stokes equations for the dynamics of the two fluids and a convection-diffusion equation for the evolution of the surfactant on the fluid interface. The interface condition, the boundary condition for the slip velocity, and the condition for the dynamic contact angle are derived from the consideration of energy dissipations. Different types of energy dissipations, including the viscous dissipation, the dissipations on the solid wall and at the contact line, as wellmore » as the dissipation due to the diffusion of surfactant, are identified from the analysis. A finite element method is developed for the continuum model. Numerical experiments are performed to demonstrate the influence of surfactant on the contact line dynamics. The different types of energy dissipations are compared numerically.« less

Parameterizations of Chromospheric Condensations in dG and dMe Model Flare Atmospheres

NASA Astrophysics Data System (ADS)

Kowalski, Adam F.; Allred, Joel C.

2018-01-01

The origin of the near-ultraviolet and optical continuum radiation in flares is critical for understanding particle acceleration and impulsive heating in stellar atmospheres. Radiative-hydrodynamic (RHD) simulations in 1D have shown that high energy deposition rates from electron beams produce two flaring layers at T ∼ 104 K that develop in the chromosphere: a cooling condensation (downflowing compression) and heated non-moving (stationary) flare layers just below the condensation. These atmospheres reproduce several observed phenomena in flare spectra, such as the red-wing asymmetry of the emission lines in solar flares and a small Balmer jump ratio in M dwarf flares. The high beam flux simulations are computationally expensive in 1D, and the (human) timescales for completing NLTE models with adaptive grids in 3D will likely be unwieldy for some time to come. We have developed a prescription for predicting the approximate evolved states, continuum optical depth, and emergent continuum flux spectra of RHD model flare atmospheres. These approximate prescriptions are based on an important atmospheric parameter: the column mass ({m}{ref}) at which hydrogen becomes nearly completely ionized at the depths that are approximately in steady state with the electron beam heating. Using this new modeling approach, we find that high energy flux density (>F11) electron beams are needed to reproduce the brightest observed continuum intensity in IRIS data of the 2014 March 29 X1 solar flare, and that variation in {m}{ref} from 0.001 to 0.02 g cm‑2 reproduces most of the observed range of the optical continuum flux ratios at the peak of M dwarf flares.

A continuum membrane model for small deformations of a spider orb-web

NASA Astrophysics Data System (ADS)

Morassi, Antonino; Soler, Alejandro; Zaera, Ramón

2017-09-01

In this paper we propose a continuum membrane model for the infinitesimal deformation of a spider web. The model is derived in the simple context of axially-symmetric webs formed by radial threads connected with circumferential threads belonging to concentric circles. Under suitable assumption on the tensile pre-stress acting in the referential configuration, the out-of-plane static equilibrium and the free transverse and in-plane vibration of a supported circular orb-web are studied in detail. The accuracy of the model in describing a discrete spider web is numerically investigated.

Continuum model for hydrogen pickup in zirconium alloys of LWR fuel cladding

NASA Astrophysics Data System (ADS)

Wang, Xing; Zheng, Ming-Jie; Szlufarska, Izabela; Morgan, Dane

2017-04-01

A continuum model for calculating the time-dependent hydrogen pickup fractions in various Zirconium alloys under steam and pressured water oxidation has been developed in this study. Using only one fitting parameter, the effective hydrogen gas partial pressure at the oxide surface, a qualitative agreement is obtained between the predicted and previously measured hydrogen pickup fractions. The calculation results therefore demonstrate that H diffusion through the dense oxide layer plays an important role in the hydrogen pickup process. The limitations and possible improvement of the model are also discussed.

Poisson Mixture Regression Models for Heart Disease Prediction.

PubMed

Mufudza, Chipo; Erol, Hamza

2016-01-01

Early heart disease control can be achieved by high disease prediction and diagnosis efficiency. This paper focuses on the use of model based clustering techniques to predict and diagnose heart disease via Poisson mixture regression models. Analysis and application of Poisson mixture regression models is here addressed under two different classes: standard and concomitant variable mixture regression models. Results show that a two-component concomitant variable Poisson mixture regression model predicts heart disease better than both the standard Poisson mixture regression model and the ordinary general linear Poisson regression model due to its low Bayesian Information Criteria value. Furthermore, a Zero Inflated Poisson Mixture Regression model turned out to be the best model for heart prediction over all models as it both clusters individuals into high or low risk category and predicts rate to heart disease componentwise given clusters available. It is deduced that heart disease prediction can be effectively done by identifying the major risks componentwise using Poisson mixture regression model.

Poisson Mixture Regression Models for Heart Disease Prediction

PubMed Central

Erol, Hamza

2016-01-01

Early heart disease control can be achieved by high disease prediction and diagnosis efficiency. This paper focuses on the use of model based clustering techniques to predict and diagnose heart disease via Poisson mixture regression models. Analysis and application of Poisson mixture regression models is here addressed under two different classes: standard and concomitant variable mixture regression models. Results show that a two-component concomitant variable Poisson mixture regression model predicts heart disease better than both the standard Poisson mixture regression model and the ordinary general linear Poisson regression model due to its low Bayesian Information Criteria value. Furthermore, a Zero Inflated Poisson Mixture Regression model turned out to be the best model for heart prediction over all models as it both clusters individuals into high or low risk category and predicts rate to heart disease componentwise given clusters available. It is deduced that heart disease prediction can be effectively done by identifying the major risks componentwise using Poisson mixture regression model. PMID:27999611

On deformation of complex continuum immersed in a plane space

NASA Astrophysics Data System (ADS)

Kovalev, V. A.; Murashkin, E. V.; Radayev, Y. N.

2018-05-01

The present paper is devoted to mathematical modelling of complex continua deformations considered as immersed in an external plane space. The complex continuum is defined as a differential manifold supplied with metrics induced by the external space. A systematic derivation of strain tensors by notion of isometric immersion of the complex continuum into a plane space of a higher dimension is proposed. Problem of establishing complete systems of irreducible objective strain and extrastrain tensors for complex continuum immersed in an external plane space is resolved. The solution to the problem is obtained by methods of the field theory and the theory of rational algebraic invariants. Strain tensors of the complex continuum are derived as irreducible algebraic invariants of contravariant vectors of the external space emerging as functional arguments in the complex continuum action density. Present analysis is restricted to rational algebraic invariants. Completeness of the considered systems of rational algebraic invariants is established for micropolar elastic continua. Rational syzygies for non-quadratic invariants are discussed. Objective strain tensors (indifferent to frame rotations in the external plane space) for micropolar continuum are alternatively obtained by properly combining multipliers of polar decompositions of deformation and extra-deformation gradients. The latter is realized only for continua immersed in a plane space of the equal mathematical dimension.

Transport Phenomena of Water in Molecular Fluidic Channels

PubMed Central

Vo, Truong Quoc; Kim, BoHung

2016-01-01

In molecular-level fluidic transport, where the discrete characteristics of a molecular system are not negligible (in contrast to a continuum description), the response of the molecular water system might still be similar to the continuum description if the time and ensemble averages satisfy the ergodic hypothesis and the scale of the average is enough to recover the classical thermodynamic properties. However, even in such cases, the continuum description breaks down on the material interfaces. In short, molecular-level liquid flows exhibit substantially different physics from classical fluid transport theories because of (i) the interface/surface force field, (ii) thermal/velocity slip, (iii) the discreteness of fluid molecules at the interface and (iv) local viscosity. Therefore, in this study, we present the result of our investigations using molecular dynamics (MD) simulations with continuum-based energy equations and check the validity and limitations of the continuum hypothesis. Our study shows that when the continuum description is subjected to the proper treatment of the interface effects via modified boundary conditions, the so-called continuum-based modified-analytical solutions, they can adequately predict nanoscale fluid transport phenomena. The findings in this work have broad effects in overcoming current limitations in modeling/predicting the fluid behaviors of molecular fluidic devices. PMID:27650138

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)

VLTI-GRAVITY measurements of cool evolved stars

NASA Astrophysics Data System (ADS)

Wittkowski, M.; Rau, G.; Chiavassa, A.; Höfner, S.; Scholz, M.; Wood, P. R.; de Wit, W. J.; Eisenhauer, F.; Haubois, X.; Paumard, T.

2018-06-01

Context. Dynamic model atmospheres of Mira stars predict variabilities in the photospheric radius and in atmospheric molecular layers which are not yet strongly constrained by observations. Aims: Here we measure the variability of the oxygen-rich Mira star R Peg in near-continuum and molecular bands. Methods: We used near-infrared K-band spectro-interferometry with a spectral resolution of about 4000 obtained at four epochs between post-maximum and minimum visual phases employing the newly available GRAVITY beam combiner at the Very Large Telescope Interferometer (VLTI). Results: Our observations show a continuum radius that is anti-correlated with the visual lightcurve. Uniform disc (UD) angular diameters at a near-continuum wavelength of 2.25 μm are steadily increasing with values of 8.7 ± 0.1 mas, 9.4 ± 0.1 mas, 9.8 ± 0.1 mas, and 9.9 ± 0.1 mas at visual phases of 0.15, 0.36, 0,45, 0.53, respectively. UD diameters at a bandpass around 2.05 μm, dominated by water vapour, follow the near-continuum variability at larger UD diameters between 10.7 mas and 11.7 mas. UD diameters at the CO 2-0 bandhead, instead, are correlated with the visual lightcurve and anti-correlated with the near-continuum UD diameters, with values between 12.3 mas and 11.7 mas. Conclusions: The observed anti-correlation between continuum radius and visual lightcurve is consistent with an earlier study of the oxygen-rich Mira S Lac, and with recent 1D CODEX dynamic model atmosphere predictions. The amplitude of the variation is comparable to the earlier observations of S Lac, and smaller than predicted by CODEX models. The wavelength-dependent visibility variations at our epochs can be reproduced by a set of CODEX models at model phases between 0.3 and 0.6. The anti-correlation of water vapour and CO contributions at our epochs suggests that these molecules undergo different processes in the extended atmosphere along the stellar cycle. The newly available GRAVITY instrument is suited to conducting longer time series observations, which are needed to provide strong constraints on the model-predicted intra- and inter-cycle variability. Based on observations made with the VLT Interferometer at Paranal Observatory under programme IDs 60.A-9176 and 098.D-0647.

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

Yu, Hong, E-mail: h-yu@seu.edu.cn; Chen, Hong-Bo

In this article, a new semi-continuum model is built to describe the fundamental vibration frequency of the silicon nanowires in <111> orientation. The Keating potential model and the discrete nature in the width and the thickness direction of the silicon nanowires in <111> orientation are applied in the new semi-continuum model. Based on the Keating model and the principle of conservation of energy, the vibration frequency of the silicon nanowires with the triangle, the rhombus, and the hexagon cross sections are derived. It is indicated that the calculation results based on this new model are accordant with the simulation resultsmore » of the software based on molecular dynamics (MD).« less

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.

M Dwarf Flare Continuum Variations on One-second Timescales: Calibrating and Modeling of ULTRACAM Flare Color Indices

NASA Astrophysics Data System (ADS)

Kowalski, Adam F.; Mathioudakis, Mihalis; Hawley, Suzanne L.; Wisniewski, John P.; Dhillon, Vik S.; Marsh, Tom R.; Hilton, Eric J.; Brown, Benjamin P.

2016-04-01

We present a large data set of high-cadence dMe flare light curves obtained with custom continuum filters on the triple-beam, high-speed camera system ULTRACAM. The measurements provide constraints for models of the near-ultraviolet (NUV) and optical continuum spectral evolution on timescales of ≈1 s. We provide a robust interpretation of the flare emission in the ULTRACAM filters using simultaneously obtained low-resolution spectra during two moderate-sized flares in the dM4.5e star YZ CMi. By avoiding the spectral complexity within the broadband Johnson filters, the ULTRACAM filters are shown to characterize bona fide continuum emission in the NUV, blue, and red wavelength regimes. The NUV/blue flux ratio in flares is equivalent to a Balmer jump ratio, and the blue/red flux ratio provides an estimate for the color temperature of the optical continuum emission. We present a new “color-color” relationship for these continuum flux ratios at the peaks of the flares. Using the RADYN and RH codes, we interpret the ULTRACAM filter emission using the dominant emission processes from a radiative-hydrodynamic flare model with a high nonthermal electron beam flux, which explains a hot, T ≈ 104 K, color temperature at blue-to-red optical wavelengths and a small Balmer jump ratio as observed in moderate-sized and large flares alike. We also discuss the high time resolution, high signal-to-noise continuum color variations observed in YZ CMi during a giant flare, which increased the NUV flux from this star by over a factor of 100. Based on observations obtained with the Apache Point Observatory 3.5 m telescope, which is owned and operated by the Astrophysical Research Consortium, based on observations made with the William Herschel Telescope operated on the island of La Palma by the Isaac Newton Group in the Spanish Observatorio del Roque de los Muchachos of the Instituto de Astrofsica de Canarias, and observations, and based on observations made with the ESO Telescopes at the La Silla Paranal Observatory under programme ID 085.D-0501(A).

Multiscale modeling and simulation for nano/micro materials

NASA Astrophysics Data System (ADS)

Wang, Xianqiao

Continuum description and atomic description used to be two distinct methods in the community of modeling and simulations. Science and technology have become so advanced that our understanding of many physical phenomena involves the concepts of both. So our goal now is to build a bridge to make atoms and continua communicate with each other. Micromorphic theory (MMT) envisions a material body as a continuous collection of deformable particles; each possesses finite size and inner structure. It is considered as the most successful top-down formulation of a two-level continuum model to bridge the gap between the micro level and macro level. Therefore MMT can be expected to unveil many new classes of physical phenomena that fall beyond classical field theories. In this work, the constitutive equations for generalized Micromorphic thermoviscoelastic solid and generalized Micromorphic fluid have been formulated. To enlarge the domain of applicability of MMT, from nano, micro to macro, we take a bottom-up approach to re-derive the generalized atomistic field theory (AFT) comprehensively and completely and establish the relationship between AFT and MMT. Finite element (FE) method is then implemented to pursue the numerical solutions of the governing equations derived in AFT. When the finest mesh is used, i.e., the size of FE mesh is equal to the lattice constant of the material, the computational model becomes identical to molecular dynamics simulation. When a coarse mesh is used, the resulting model is a coarse-grained model, the majority of the degrees of freedom are eliminated and the computational cost is largely reduced. When the coarse mesh and finest mesh exist concurrently, i.e., the finest mesh is used in the critical regions and the coarser mesh is used in the far field, it leads naturally to a concurrent atomistic/continuum model. Atomic scale, coarse-grained scale and concurrent atomistic/continuum simulations have demonstrated the potential capability of AFT to simulate most grand challenging problems in nano/micro physics, and shown that AFT has the advantages of both atomic model and MMT. Therefore, AFT has accomplished the mission to bridge the gap between continuum mechanics and atomic physics.

Translating caring theory across the continuum from inpatient to ambulatory care.

PubMed

Tonges, Mary; McCann, Meghan; Strickler, Jeff

2014-06-01

While theory-based practice is a Magnet® characteristic, translating theories to practice remains challenging. As a result, theory-guided practice remains an ideal rather than a realized goal in many organizations. This article provides an overview of a research-derived caring theory, a translational model for theory-driven practice, implementation of a delivery model designed to translate theory across the acute and ambulatory care continuum, and resulting outcomes in oncology clinics and the emergency department.

Gamma rays from active galactic nuclei

NASA Technical Reports Server (NTRS)

Kazanas, Demosthenes

1990-01-01

The general properties of Active Galactic Nuclei (AGN) and quasars are reviewed with emphasis on their continuum spectral emission. Two general classes of models for the continuum are outlined and critically reviewed in view of the impending GRO (Gamma Ray Observatory) launch and observations. The importance of GRO in distinguishing between these models and in general in furthering the understanding of AGN is discussed. The very broad terms the status of the current understanding of AGN are discussed.

Microstructure-Based Fatigue Life Prediction Methods for Naval Steel Structures

DTIC Science & Technology

1993-01-30

approach is to work with the lognormal random variable model proposed by Yang et al . [2], which avoids these difficulties. The simplest form of the...I Al - I I 11. and Ti-alloys [ 10- 111 correlate with the elastic modulus only in the continuum growth regime. On the other hand. compilation of...growth. In fact, Eq. (5) implies that microstructure plays no role in the continuum growth regime. Theoretical models of Frost, et al . [35], and

Complexity and multifractal behaviors of multiscale-continuum percolation financial system for Chinese stock markets

NASA Astrophysics Data System (ADS)

Zeng, Yayun; Wang, Jun; Xu, Kaixuan

2017-04-01

A new financial agent-based time series model is developed and investigated by multiscale-continuum percolation system, which can be viewed as an extended version of continuum percolation system. In this financial model, for different parameters of proportion and density, two Poisson point processes (where the radii of points represent the ability of receiving or transmitting information among investors) are applied to model a random stock price process, in an attempt to investigate the fluctuation dynamics of the financial market. To validate its effectiveness and rationality, we compare the statistical behaviors and the multifractal behaviors of the simulated data derived from the proposed model with those of the real stock markets. Further, the multiscale sample entropy analysis is employed to study the complexity of the returns, and the cross-sample entropy analysis is applied to measure the degree of asynchrony of return autocorrelation time series. The empirical results indicate that the proposed financial model can simulate and reproduce some significant characteristics of the real stock markets to a certain extent.

Rotator cuff tendinopathy: a model for the continuum of pathology and related management.

PubMed

Lewis, Jeremy S

2010-10-01

Pathology of the soft tissues of the shoulder including the musculotendinous rotator cuff and subacromial bursa are extremely common and are a principal cause of pain and suffering. Competing theories have been proposed to explain the pathoaetiology of rotator cuff pathology at specific stages and presentations of the condition. This review proposes a model to describe the continuum of the rotator cuff pathology from asymptomatic tendon through full thickness rotator cuff tears. The pathoaetiology of rotator cuff failure is multifactorial and results from a combination of intrinsic, extrinsic and environmental factors. Recently a new and generic model detailing the continuum of tendon pathology has been proposed. This model is relevant for the rotator cuff and provides a framework to stage the continuity of rotator cuff pathology. Furthermore, it provides a structure to identify the substantial deficiencies in our knowledge base and areas where research would improve our understanding of the pathological and repair process, together with assessment and management. The strength of this model adapted for the rotator cuff tendons and subacromial bursa will be tested in its ability to incorporate and adapt to emerging research.

Polymer Fluid Dynamics: Continuum and Molecular Approaches.

PubMed

Bird, R B; Giacomin, A J

2016-06-07

To solve problems in polymer fluid dynamics, one needs the equations of continuity, motion, and energy. The last two equations contain the stress tensor and the heat-flux vector for the material. There are two ways to formulate the stress tensor: (a) One can write a continuum expression for the stress tensor in terms of kinematic tensors, or (b) one can select a molecular model that represents the polymer molecule and then develop an expression for the stress tensor from kinetic theory. The advantage of the kinetic theory approach is that one gets information about the relation between the molecular structure of the polymers and the rheological properties. We restrict the discussion primarily to the simplest stress tensor expressions or constitutive equations containing from two to four adjustable parameters, although we do indicate how these formulations may be extended to give more complicated expressions. We also explore how these simplest expressions are recovered as special cases of a more general framework, the Oldroyd 8-constant model. Studying the simplest models allows us to discover which types of empiricisms or molecular models seem to be worth investigating further. We also explore equivalences between continuum and molecular approaches. We restrict the discussion to several types of simple flows, such as shearing flows and extensional flows, which are of greatest importance in industrial operations. Furthermore, if these simple flows cannot be well described by continuum or molecular models, then it is not necessary to lavish time and energy to apply them to more complex flow problems.

The effect of binary mixtures of zinc, copper, cadmium, and nickel on the growth of the freshwater diatom Navicula pelliculosa and comparison with mixture toxicity model predictions.

PubMed

Nagai, Takashi; De Schamphelaere, Karel A C

2016-11-01

The authors investigated the effect of binary mixtures of zinc (Zn), copper (Cu), cadmium (Cd), and nickel (Ni) on the growth of a freshwater diatom, Navicula pelliculosa. A 7 × 7 full factorial experimental design (49 combinations in total) was used to test each binary metal mixture. A 3-d fluorescence microplate toxicity assay was used to test each combination. Mixture effects were predicted by concentration addition and independent action models based on a single-metal concentration-response relationship between the relative growth rate and the calculated free metal ion activity. Although the concentration addition model predicted the observed mixture toxicity significantly better than the independent action model for the Zn-Cu mixture, the independent action model predicted the observed mixture toxicity significantly better than the concentration addition model for the Cd-Zn, Cd-Ni, and Cd-Cu mixtures. For the Zn-Ni and Cu-Ni mixtures, it was unclear which of the 2 models was better. Statistical analysis concerning antagonistic/synergistic interactions showed that the concentration addition model is generally conservative (with the Zn-Ni mixture being the sole exception), indicating that the concentration addition model would be useful as a method for a conservative first-tier screening-level risk analysis of metal mixtures. Environ Toxicol Chem 2016;35:2765-2773. © 2016 SETAC. © 2016 SETAC.

Mixture Rasch Models with Joint Maximum Likelihood Estimation

ERIC Educational Resources Information Center

Willse, John T.

2011-01-01

This research provides a demonstration of the utility of mixture Rasch models. Specifically, a model capable of estimating a mixture partial credit model using joint maximum likelihood is presented. Like the partial credit model, the mixture partial credit model has the beneficial feature of being appropriate for analysis of assessment data…

Signal Partitioning Algorithm for Highly Efficient Gaussian Mixture Modeling in Mass Spectrometry

PubMed Central

Polanski, Andrzej; Marczyk, Michal; Pietrowska, Monika; Widlak, Piotr; Polanska, Joanna

2015-01-01

Mixture - modeling of mass spectra is an approach with many potential applications including peak detection and quantification, smoothing, de-noising, feature extraction and spectral signal compression. However, existing algorithms do not allow for automated analyses of whole spectra. Therefore, despite highlighting potential advantages of mixture modeling of mass spectra of peptide/protein mixtures and some preliminary results presented in several papers, the mixture modeling approach was so far not developed to the stage enabling systematic comparisons with existing software packages for proteomic mass spectra analyses. In this paper we present an efficient algorithm for Gaussian mixture modeling of proteomic mass spectra of different types (e.g., MALDI-ToF profiling, MALDI-IMS). The main idea is automated partitioning of protein mass spectral signal into fragments. The obtained fragments are separately decomposed into Gaussian mixture models. The parameters of the mixture models of fragments are then aggregated to form the mixture model of the whole spectrum. We compare the elaborated algorithm to existing algorithms for peak detection and we demonstrate improvements of peak detection efficiency obtained by using Gaussian mixture modeling. We also show applications of the elaborated algorithm to real proteomic datasets of low and high resolution. PMID:26230717

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

Kowalski, Adam F.; Mathioudakis, Mihalis; Hawley, Suzanne L.

We present a large data set of high-cadence dMe flare light curves obtained with custom continuum filters on the triple-beam, high-speed camera system ULTRACAM. The measurements provide constraints for models of the near-ultraviolet (NUV) and optical continuum spectral evolution on timescales of ≈1 s. We provide a robust interpretation of the flare emission in the ULTRACAM filters using simultaneously obtained low-resolution spectra during two moderate-sized flares in the dM4.5e star YZ CMi. By avoiding the spectral complexity within the broadband Johnson filters, the ULTRACAM filters are shown to characterize bona fide continuum emission in the NUV, blue, and red wavelength regimes. Themore » NUV/blue flux ratio in flares is equivalent to a Balmer jump ratio, and the blue/red flux ratio provides an estimate for the color temperature of the optical continuum emission. We present a new “color–color” relationship for these continuum flux ratios at the peaks of the flares. Using the RADYN and RH codes, we interpret the ULTRACAM filter emission using the dominant emission processes from a radiative-hydrodynamic flare model with a high nonthermal electron beam flux, which explains a hot, T ≈ 10{sup 4} K, color temperature at blue-to-red optical wavelengths and a small Balmer jump ratio as observed in moderate-sized and large flares alike. We also discuss the high time resolution, high signal-to-noise continuum color variations observed in YZ CMi during a giant flare, which increased the NUV flux from this star by over a factor of 100.« less

Low-Density Nozzle Flow by the Direct Simulation Monte Carlo and Continuum Methods

NASA Technical Reports Server (NTRS)

Chung, Chang-Hong; Kim, Sku C.; Stubbs, Robert M.; Dewitt, Kenneth J.

1994-01-01

Two different approaches, the direct simulation Monte Carlo (DSMC) method based on molecular gasdynamics, and a finite-volume approximation of the Navier-Stokes equations, which are based on continuum gasdynamics, are employed in the analysis of a low-density gas flow in a small converging-diverging nozzle. The fluid experiences various kinds of flow regimes including continuum, slip, transition, and free-molecular. Results from the two numerical methods are compared with Rothe's experimental data, in which density and rotational temperature variations along the centerline and at various locations inside a low-density nozzle were measured by the electron-beam fluorescence technique. The continuum approach showed good agreement with the experimental data as far as density is concerned. The results from the DSMC method showed good agreement with the experimental data, both in the density and the rotational temperature. It is also shown that the simulation parameters, such as the gas/surface interaction model, the energy exchange model between rotational and translational modes, and the viscosity-temperature exponent, have substantial effects on the results of the DSMC method.

Fracture-Based Mesh Size Requirements for Matrix Cracks in Continuum Damage Mechanics Models

NASA Technical Reports Server (NTRS)

Leone, Frank A.; Davila, Carlos G.; Mabson, Gerald E.; Ramnath, Madhavadas; Hyder, Imran

2017-01-01

This paper evaluates the ability of progressive damage analysis (PDA) finite element (FE) models to predict transverse matrix cracks in unidirectional composites. The results of the analyses are compared to closed-form linear elastic fracture mechanics (LEFM) solutions. Matrix cracks in fiber-reinforced composite materials subjected to mode I and mode II loading are studied using continuum damage mechanics and zero-thickness cohesive zone modeling approaches. The FE models used in this study are built parametrically so as to investigate several model input variables and the limits associated with matching the upper-bound LEFM solutions. Specifically, the sensitivity of the PDA FE model results to changes in strength and element size are investigated.

Comparison of Nernst-Planck and reaction rate models for multiply occupied channels.

PubMed Central

Levitt, D G

1982-01-01

The Nernst-Planck continuum equation for a channel that can be occupied by at most two ions is solved for two different physical cases. The first case is for the assumption that the water and ion cannot get around each other anywhere in the channel, so that if there are two ions in the channel the distance between them is fixed by the number of water molecules between them. The second case is for the assumption that there are regions at he ends of the channel where the ions and water can get around each other. For these two cases, the validity of the simple two-site reaction-rate approximation when there is a continuously varying central energy barrier was evaluated by comparing it with the exact Nernst-Planck solution. For the first continuum case, the kinetics for the continuum and reaction-rate models are nearly identical. For the second case, the agreement depends on the strength of the ion-ion interaction energy. For a low interaction energy (large channel diameter) a high ion concentrations, there is a large difference in the flux as a function of voltage for the two models-with the continuum flux becoming more than four times larger at 250 mV. Simple analytical expressions are derived for the two-ion continuum channel for the case where the ends are in equilibrium with the bulk solution and for the case where ion mobility becomes zero when there are two ions in the channel. The implications of these results for biological channels are discussed. PMID:6280783

PT-symmetry breaking with divergent potentials: Lattice and continuum cases

NASA Astrophysics Data System (ADS)

Joglekar, Yogesh N.; Scott, Derek D.; Saxena, Avadh

2014-09-01

We investigate the parity- and time-reversal (PT-) symmetry breaking in lattice models in the presence of long-ranged, non-Hermitian, PT-symmetric potentials that remain finite or become divergent in the continuum limit. By scaling analysis of the fragile PT threshold for an open finite lattice, we show that continuum loss-gain potentials Vα(x)∝i|x|αsgn(x) have a positive PT-breaking threshold for α >-2, and a zero threshold for α ≤-2. When α <0 localized states with complex (conjugate) energies in the continuum energy band occur at higher loss-gain strengths. We investigate the signatures of PT-symmetry breaking in coupled waveguides, and show that the emergence of localized states dramatically shortens the relevant time scale in the PT-symmetry broken region.

Mortality along the continuum of HIV care in Rwanda: a model-based analysis.

PubMed

Bendavid, Eran; Stauffer, David; Remera, Eric; Nsanzimana, Sabin; Kanters, Steve; Mills, Edward J

2016-12-01

HIV is the leading cause of death among adults in sub-Saharan Africa. However, mortality along the HIV care continuum is poorly described. We combine demographic, epidemiologic, and health services data to estimate where are people with HIV dying along Rwanda's care continuum. We calibrated an age-structured HIV disease and transmission stochastic simulation model to the epidemic in Rwanda. We estimate mortality among HIV-infected individuals in the following states: untested, tested without establishing care in an antiretroviral therapy (ART) program (unlinked), in care before initiating ART (pre-ART), lost to follow-up (LTFU) following ART initiation, and retained in active ART care. We estimated mortality among people living with HIV in Rwanda through 2025 under current conditions, and with improvements to the HIV care continuum. In 2014, the greatest portion of deaths occurred among those untested (35.4%), followed by those on ART (34.1%), reflecting the large increase in the population on ART. Deaths among those LTFU made up 11.8% of all deaths among HIV-infected individuals in 2014, and in the base case this portion increased to 18.8% in 2025, while the contribution to mortality declined among those untested, unlinked, and in pre-ART. In our model only combined improvements to multiple aspects of the HIV care continuum were projected to reduce the total number of deaths among those with HIV, estimated at 8177 in 2014, rising to 10,659 in the base case, and declining to 5,691 with combined improvements in 2025. Mortality among those untested for HIV contributes a declining portion of deaths among HIV-infected individuals in Rwanda, but the portion of deaths among those LTFU is expected to increase the most over the next decade. Combined improvements to the HIV care continuum might be needed to reduce the number of deaths among those with HIV.

A high-resolution extraterrestrial solar spectrum and water vapour continuum at near infrared wavelengths from ground-based spectrometer measurements

NASA Astrophysics Data System (ADS)

Menang, K. P.

A high resolution extraterrestrial solar spectrum (CAVIAR solar spectrum) and water vapour continuum have been derived in near infrared windows from 2000-10000 cm-1 (105μm), by applying the Langley technique to calibrated ground-based high-resolution Fourier transform spectrometer measurements, made under clear-sky conditions. The effect of the choice of an extraterrestrial solar spectrum for radiative transfer calculations of clear-sky absorption and heating rates in the near infrared was also studied. There is a good agreement between the solar lines strengths and positions of the CAVIAR solar spectrum and those from both high-resolution satellite and ground-based measurements in their regions of spectral overlap. However, there are significant differences between the structure of the CAVIAR solar spectrum and spectra from models. Many of the detected lines are missing from widely-used modelled extraterrestrial solar spectrum. The absolute level and hence wavenumber-integrated solar irradiance of the CAVIAR solar spectrum was also found to be 8% lower than the satellite-based Thuillier et al spectra from 5200-10000 cm-1. Using different extraterrestrial solar spectra for radiative transfer calculations in the near infrared led to differences of up to about 11 W m-2 (8.2%) in the absorbed solar irradiance while the tropospheric and stratospheric heating rates could respectively differ by up to about 0.13K day-1 (8.1%) and 0.19 K day-1 (7.6%) for an overhead Sun and mid-latitude summer atmosphere. This work has shown that the widely-used empirically modelled continuum may be underestimating the strength of the water vapour continuum from 2000-10000 cm-1, with the derived continuum up to more than 2 orders of magnitude stronger at some wavenumbers in the windows. The derived continuum is also stronger than that implied by laboratory measurements, by a factor of up to 40 in some spectral regions.

Computer-assisted design and synthesis of molecularly imprinted polymers for selective extraction of acetazolamide from human plasma prior to its voltammetric determination.

PubMed

Khodadadian, Mehdi; Ahmadi, Farhad

2010-06-15

Molecularly imprinted polymers (MIPs) were computationally designed and synthesized for the selective extraction of a carbonic anhydrase inhibitor, i.e. acetazolamide (ACZ), from human plasma. Density functional theory (DFT) calculations were performed to study the intermolecular interactions in the pre-polymerization mixture and to find a suitable functional monomer in MIP preparation. The interaction energies were corrected for the basis set superposition error (BSSE) using the counterpoise (CP) correction. The polymerization solvent was simulated by means of polarizable continuum model (PCM). It was found that acrylamide (AAM) is the best candidate to prepare MIPs. To confirm the results of theoretical calculations, three MIPs were synthesized with different functional monomers and evaluated using Langmuir-Freundlich (LF) isotherm. The results indicated that the most homogeneous MIP with the highest number of binding sites is the MIP prepared by AAM. This polymer was then used as a selective adsorbent to develop a molecularly imprinted solid-phase extraction procedure followed by differential pulse voltammetry (MISPE-DPV) for clean-up and determination of ACZ in human plasma.

Temperature and composition profile during double-track laser cladding of H13 tool steel

NASA Astrophysics Data System (ADS)

He, X.; Yu, G.; Mazumder, J.

2010-01-01

Multi-track laser cladding is now applied commercially in a range of industries such as automotive, mining and aerospace due to its diversified potential for material processing. The knowledge of temperature, velocity and composition distribution history is essential for a better understanding of the process and subsequent microstructure evolution and properties. Numerical simulation not only helps to understand the complex physical phenomena and underlying principles involved in this process, but it can also be used in the process prediction and system control. The double-track coaxial laser cladding with H13 tool steel powder injection is simulated using a comprehensive three-dimensional model, based on the mass, momentum, energy conservation and solute transport equation. Some important physical phenomena, such as heat transfer, phase changes, mass addition and fluid flow, are taken into account in the calculation. The physical properties for a mixture of solid and liquid phase are defined by treating it as a continuum media. The velocity of the laser beam during the transition between two tracks is considered. The evolution of temperature and composition of different monitoring locations is simulated.

Identifiability in N-mixture models: a large-scale screening test with bird data.

PubMed

Kéry, Marc

2018-02-01

Binomial N-mixture models have proven very useful in ecology, conservation, and monitoring: they allow estimation and modeling of abundance separately from detection probability using simple counts. Recently, doubts about parameter identifiability have been voiced. I conducted a large-scale screening test with 137 bird data sets from 2,037 sites. I found virtually no identifiability problems for Poisson and zero-inflated Poisson (ZIP) binomial N-mixture models, but negative-binomial (NB) models had problems in 25% of all data sets. The corresponding multinomial N-mixture models had no problems. Parameter estimates under Poisson and ZIP binomial and multinomial N-mixture models were extremely similar. Identifiability problems became a little more frequent with smaller sample sizes (267 and 50 sites), but were unaffected by whether the models did or did not include covariates. Hence, binomial N-mixture model parameters with Poisson and ZIP mixtures typically appeared identifiable. In contrast, NB mixtures were often unidentifiable, which is worrying since these were often selected by Akaike's information criterion. Identifiability of binomial N-mixture models should always be checked. If problems are found, simpler models, integrated models that combine different observation models or the use of external information via informative priors or penalized likelihoods, may help. © 2017 by the Ecological Society of America.

HESS Opinions: The complementary merits of competing modelling philosophies in hydrology

NASA Astrophysics Data System (ADS)

Hrachowitz, Markus; Clark, Martyn P.

2017-08-01

In hydrology, two somewhat competing philosophies form the basis of most process-based models. At one endpoint of this continuum are detailed, high-resolution descriptions of small-scale processes that are numerically integrated to larger scales (e.g. catchments). At the other endpoint of the continuum are spatially lumped representations of the system that express the hydrological response via, in the extreme case, a single linear transfer function. Many other models, developed starting from these two contrasting endpoints, plot along this continuum with different degrees of spatial resolutions and process complexities. A better understanding of the respective basis as well as the respective shortcomings of different modelling philosophies has the potential to improve our models. In this paper we analyse several frequently communicated beliefs and assumptions to identify, discuss and emphasize the functional similarity of the seemingly competing modelling philosophies. We argue that deficiencies in model applications largely do not depend on the modelling philosophy, although some models may be more suitable for specific applications than others and vice versa, but rather on the way a model is implemented. Based on the premises that any model can be implemented at any desired degree of detail and that any type of model remains to some degree conceptual, we argue that a convergence of modelling strategies may hold some value for advancing the development of hydrological models.

Consistent Continuum Particle Modeling of Hypersonic Flows and Development of HybridSimulation Capability

DTIC Science & Technology

2017-07-01

Directorate 3550 Aberdeen Avenue SE Kirtland AFB, NM 87117-5776 AFRL /RVBYE 11. SPONSOR/MONITOR’S REPORT NUMBER(S) AFRL -RV-PS-TR-2017-0152 12. DISTRIBUTION...Belvoir, VA 22060-6218 AFRL /RVIL Kirtland AFB, NM 87117-5776 Official Record Copy AFRL /RVBYE/Dr. Raymond Bemish 1 cy Approved for public release... AFRL -RV-PS- TR-2017-0152 AFRL -RV-PS- TR-2017-0152 CONSISTENT CONTINUUM-PARTICLE MODELING OF HYPERSONIC FLOWS AND DEVELOPMENT OF HYBRID

The Role of Molecular Motors in the Mechanics of Active Gels and the Effects of Inertia, Hydrodynamic Interaction and Compressibility in Passive Microrheology

DTIC Science & Technology

2014-07-01

to use the two-point microrheology technique 88 to measure the complex compressibility of biopolymers and cell components such as F-actin and...loads [23, 115]. Several works have used a continuum-mechanics level of description to model self- organization [64, 2] and rheology [79, 12, 33] of...morphogenesis [94]. Several works have used a continuum-mechanics level of description to model self- organization [64, 2] and rheology [79, 12, 33] of

Modeling abundance using multinomial N-mixture models

USGS Publications Warehouse

Royle, Andy

2016-01-01

Multinomial N-mixture models are a generalization of the binomial N-mixture models described in Chapter 6 to allow for more complex and informative sampling protocols beyond simple counts. Many commonly used protocols such as multiple observer sampling, removal sampling, and capture-recapture produce a multivariate count frequency that has a multinomial distribution and for which multinomial N-mixture models can be developed. Such protocols typically result in more precise estimates than binomial mixture models because they provide direct information about parameters of the observation process. We demonstrate the analysis of these models in BUGS using several distinct formulations that afford great flexibility in the types of models that can be developed, and we demonstrate likelihood analysis using the unmarked package. Spatially stratified capture-recapture models are one class of models that fall into the multinomial N-mixture framework, and we discuss analysis of stratified versions of classical models such as model Mb, Mh and other classes of models that are only possible to describe within the multinomial N-mixture framework.

Spreading of nonmotile bacteria on a hard agar plate: Comparison between agent-based and stochastic simulations

NASA Astrophysics Data System (ADS)

Rana, Navdeep; Ghosh, Pushpita; Perlekar, Prasad

2017-11-01

We study spreading of a nonmotile bacteria colony on a hard agar plate by using agent-based and continuum models. We show that the spreading dynamics depends on the initial nutrient concentration, the motility, and the inherent demographic noise. Population fluctuations are inherent in an agent-based model, whereas for the continuum model we model them by using a stochastic Langevin equation. We show that the intrinsic population fluctuations coupled with nonlinear diffusivity lead to a transition from a diffusion limited aggregation type of morphology to an Eden-like morphology on decreasing the initial nutrient concentration.

Small-amplitude acoustics in bulk granular media

NASA Astrophysics Data System (ADS)

Henann, David L.; Valenza, John J., II; Johnson, David L.; Kamrin, Ken

2013-10-01

We propose and validate a three-dimensional continuum modeling approach that predicts small-amplitude acoustic behavior of dense-packed granular media. The model is obtained through a joint experimental and finite-element study focused on the benchmark example of a vibrated container of grains. Using a three-parameter linear viscoelastic constitutive relation, our continuum model is shown to quantitatively predict the effective mass spectra in this geometry, even as geometric parameters for the environment are varied. Further, the model's predictions for the surface displacement field are validated mode-by-mode against experiment. A primary observation is the importance of the boundary condition between grains and the quasirigid walls.

Radiation of partially ionized atomic hydrogen

NASA Technical Reports Server (NTRS)

Soon, W. H.; Kunc, J. A.

1990-01-01

A nonlinear collisional-radiative model for determination of production of electrons, positive and negative ions, excited atoms, and spectral and continuum line intensities in stationary partially ionized atomic hydrogen is presented. Transport of radiation is included by coupling the rate equations for production of the electrons, ions, and excited atoms with the radiation escape factors, which are not constant but depend on plasma conditions. It is found that the contribution of the negative ion emission to the total continuum emission can be important. Comparison of the calculated total continuum emission coefficient, including the negative ion emission, is in good agreement with experimental results.

Continuum analyzing power for 4He(p-->,p') at 100 MeV

NASA Astrophysics Data System (ADS)

Lawrie, J. J.; Whittal, D. M.; Cowley, A. A.

1990-08-01

Distorted-wave impulse approximation calculations of the continuum analyzing power for the inclusive reaction 4He(p-->,p') at an incident energy of 100 MeV are presented. In addition to the quasifree knockout of nucleons, contributions from the knockout of deuteron, triton, and helion clusters are taken into account, together with a breakup component. Whereas nucleon knockout by itself does not account for the experimentally observed analyzing power, the inclusion of clusters has a large effect. Thus a simple knockout model is able to provide a reasonable description of the experimental continuum analyzing power.

The polarization of continuum radiation in sunspots. I - Rayleigh and Thomson scattering

NASA Technical Reports Server (NTRS)

Finn, G. D.; Jefferies, J. T.

1974-01-01

Expressions are derived for the Stokes parameters of light scattered by a layer of free electrons and hydrogen atoms in a sunspot. A physically reasonable sunspot model was found so that the direction of the calculated linear polarization agrees reasonably with observations. The magnitude of the calculated values of the linear polarization agrees generally with values observed in the continuum at 5830 A. Circular polarization in the continuum also accompanies electron scattering in spot regions; however for commonly accepted values of the longitudinal magnetic field, the predicted circular polarization is much smaller than observed.

Mechanism of asymmetric lineshape broadening in GaAs1-xNx Raman spectra

NASA Astrophysics Data System (ADS)

Mialitsin, Aleksej; Fluegel, Brian; Ptak, Aaron; Mascarenhas, Angelo

2012-07-01

Resonance Raman spectroscopy is used to probe the asymmetric broadening of the LO phonon linewidth in a dilute GaAs1-xNx alloy (x=0.41%). Electronic Raman scattering from a broad continuum is observed that gets enhanced concurrently with the LO phonon linewidth under resonance. The Fano interaction between the LO phonon and the electronic continuum is used to develop a model that satisfactorily explains the origin of the asymmetric LO phonon linewidth broadening in this abnormal alloy as arising due to coupling between the discrete and the continuum configurations.

Dynamics of basaltic glass dissolution - Capturing microscopic effects in continuum scale models

NASA Astrophysics Data System (ADS)

Aradóttir, E. S. P.; Sigfússon, B.; Sonnenthal, E. L.; Björnsson, G.; Jónsson, H.

2013-11-01

The method of 'multiple interacting continua' (MINC) was applied to include microscopic rate-limiting processes in continuum scale reactive transport models of basaltic glass dissolution. The MINC method involves dividing the system up to ambient fluid and grains, using a specific surface area to describe the interface between the two. The various grains and regions within grains can then be described by dividing them into continua separated by dividing surfaces. Millions of grains can thus be considered within the method without the need to explicity discretizing them. Four continua were used for describing a dissolving basaltic glass grain; the first one describes the ambient fluid around the grain, while the second, third and fourth continuum refer to a diffusive leached layer, the dissolving part of the grain and the inert part of the grain, respectively. The model was validated using the TOUGHREACT simulator and data from column flow through experiments of basaltic glass dissolution at low, neutral and high pH values. Successful reactive transport simulations of the experiments and overall adequate agreement between measured and simulated values provides validation that the MINC approach can be applied for incorporating microscopic effects in continuum scale basaltic glass dissolution models. Equivalent models can be used when simulating dissolution and alteration of other minerals. The study provides an example of how numerical modeling and experimental work can be combined to enhance understanding of mechanisms associated with basaltic glass dissolution. Column outlet concentrations indicated basaltic glass to dissolve stoichiometrically at pH 3. Predictive simulations with the developed MINC model indicated significant precipitation of secondary minerals within the column at neutral and high pH, explaining observed non-stoichiometric outlet concentrations at these pH levels. Clay, zeolite and hydroxide precipitation was predicted to be most abundant within the column.

Active learning of constitutive relation from mesoscopic dynamics for macroscopic modeling of non-Newtonian flows

NASA Astrophysics Data System (ADS)

Zhao, Lifei; Li, Zhen; Caswell, Bruce; Ouyang, Jie; Karniadakis, George Em

2018-06-01

We simulate complex fluids by means of an on-the-fly coupling of the bulk rheology to the underlying microstructure dynamics. In particular, a continuum model of polymeric fluids is constructed without a pre-specified constitutive relation, but instead it is actively learned from mesoscopic simulations where the dynamics of polymer chains is explicitly computed. To couple the bulk rheology of polymeric fluids and the microscale dynamics of polymer chains, the continuum approach (based on the finite volume method) provides the transient flow field as inputs for the (mesoscopic) dissipative particle dynamics (DPD), and in turn DPD returns an effective constitutive relation to close the continuum equations. In this multiscale modeling procedure, we employ an active learning strategy based on Gaussian process regression (GPR) to minimize the number of expensive DPD simulations, where adaptively selected DPD simulations are performed only as necessary. Numerical experiments are carried out for flow past a circular cylinder of a non-Newtonian fluid, modeled at the mesoscopic level by bead-spring chains. The results show that only five DPD simulations are required to achieve an effective closure of the continuum equations at Reynolds number Re = 10. Furthermore, when Re is increased to 100, only one additional DPD simulation is required for constructing an extended GPR-informed model closure. Compared to traditional message-passing multiscale approaches, applying an active learning scheme to multiscale modeling of non-Newtonian fluids can significantly increase the computational efficiency. Although the method demonstrated here obtains only a local viscosity from the polymer dynamics, it can be extended to other multiscale models of complex fluids whose macro-rheology is unknown.

A kinetic Monte Carlo approach to study fluid transport in pore networks

NASA Astrophysics Data System (ADS)

Apostolopoulou, M.; Day, R.; Hull, R.; Stamatakis, M.; Striolo, A.

2017-10-01

The mechanism of fluid migration in porous networks continues to attract great interest. Darcy's law (phenomenological continuum theory), which is often used to describe macroscopically fluid flow through a porous material, is thought to fail in nano-channels. Transport through heterogeneous and anisotropic systems, characterized by a broad distribution of pores, occurs via a contribution of different transport mechanisms, all of which need to be accounted for. The situation is likely more complicated when immiscible fluid mixtures are present. To generalize the study of fluid transport through a porous network, we developed a stochastic kinetic Monte Carlo (KMC) model. In our lattice model, the pore network is represented as a set of connected finite volumes (voxels), and transport is simulated as a random walk of molecules, which "hop" from voxel to voxel. We simulated fluid transport along an effectively 1D pore and we compared the results to those expected by solving analytically the diffusion equation. The KMC model was then implemented to quantify the transport of methane through hydrated micropores, in which case atomistic molecular dynamic simulation results were reproduced. The model was then used to study flow through pore networks, where it was able to quantify the effect of the pore length and the effect of the network's connectivity. The results are consistent with experiments but also provide additional physical insights. Extension of the model will be useful to better understand fluid transport in shale rocks.

On Thermodynamic Constraints upon Turbulence Modeling

NASA Astrophysics Data System (ADS)

Huang, Yu-Ning; Durst, Franz

2000-11-01

Turbulence is a continuum phenomenon which can be described within the framework of continuum mechanics. Such foundation has the potential for improving turbulence modeling, making it less heuristic and more rational. In the present research, we consider the compatibility of turbulence modeling with the second law of thermodynamics. We show that the Clausius-Planck inequality, as an expression of the principle of entropy growth, places a thermodynamic restriction upon the turbulence modeling of an incompressible Navier-Stokes fluid in an isothermal temperature field. This thermodynamic restriction is given in the form of an inequality, which ensures non-negativeness of the mean internal dissipation. As an illustration, we show the thermodynamic constraints on the modeling of a few typical homogeneous turbulent flows.

Molecular continua for polymeric liquids in large-amplitude oscillatory shear flow

NASA Astrophysics Data System (ADS)

Giacomin, A. Jeffrey; Saengow, Chaimongkol

2018-05-01

In this paper, we connect a molecular description of the rheology of a polymeric liquid to a continuum description, and then test this connection for large-amplitude oscillatory shear (LAOS) flow. Specifically, for the continuum description, we use the 6-constant Oldroyd framework, and for the molecular, we use the simplest relevant molecular model, the suspension of rigid dumbbells. By relevant, we mean predicting at least higher harmonics in the shear stress response in LAOS. We call this connection a molecular continuum, and we examine two ways of arriving at this connection. The first goes through the retarded motion expansion, and the second expands each of a set of specific material functions (complex, steady shear, and steady uniaxial extensional viscosities). Both ways involve in comparing the coefficients of expansions and then solve for the six constants of the continuum framework in terms of the two constants of the rigid dumbbell suspension. The purpose of a molecular continuum is that many well-known results for rigid dumbbell suspensions in other flow fields can also be easily obtained, without having to firstly find the orientation distribution function. In this paper, we focus on the recent result for the rigid dumbbell suspension in LAOS. We compare the accuracies of the retarded motion molecular continuum (RMMC) with the material function molecular continuum (MFMC). We find the RMMC to be the most accurate for LAOS.

Modeling ultrafast solvated electronic dynamics using time-dependent density functional theory and polarizable continuum model.

PubMed

Liang, Wenkel; Chapman, Craig T; Ding, Feizhi; Li, Xiaosong

2012-03-01

A first-principles solvated electronic dynamics method is introduced. Solvent electronic degrees of freedom are coupled to the time-dependent electronic density of a solute molecule by means of the implicit reaction field method, and the entire electronic system is propagated in time. This real-time time-dependent approach, incorporating the polarizable continuum solvation model, is shown to be very effective in describing the dynamical solvation effect in the charge transfer process and yields a consistent absorption spectrum in comparison to the conventional linear response results in solution. © 2012 American Chemical Society

On the choice of boundary conditions in continuum models of continental deformation

NASA Technical Reports Server (NTRS)

Wdowinski, Shimon; O'Connell, Richard J.

1990-01-01

Recent studies of continental deformation have treated the lithosphere as a viscous medium and investigated the time evolution of the deformation caused by tectonic and buoyancy forces. This paper examines the differences between (1) continuum models that keep velocity boundary conditions constant with time and (2) models that keep stress boundary conditions constant with time. These differences are demonstrated by using a simple example of a continental lithosphere that is subjected to horizontal compression. The results show that in (2) the indentation velocity decreases with time, while in (1) the indentation velocity remains constant with time.

Do some x-ray stars have white dwarf companions

NASA Technical Reports Server (NTRS)

Mccollum, Bruce

1995-01-01

Some Be stars which are intermittent X-ray sources may have white dwarf companions rather than neutron stars. It is not possible to prove or rule out the existence of Be + WD systems using X-ray or optical data. However, the presence of a white dwarf could be established by the detection of its EUV continuum shortward of the Be star's continuum turnover at 100 A. Either the detection or the nondetection of Be + WD systems would have implications for models of Be star variability, models of Be binary system formation and evolution, and models of wind-fed accretion.

Do Some X-ray Stars Have White Dwarf Companions?

NASA Technical Reports Server (NTRS)

McCollum, Bruce

1995-01-01

Some Be stars which are intermittent C-ray sources may have white dwarf companions rather than neutron stars. It is not possible to prove or rule out the existence of Be+WD systems using X-ray or optical data. However, the presence of a white dwarf could be established by the detection of its EUV continuum shortward of the Be star's continuum turnover at 1OOOA. Either the detection or the nondetection of Be+WD systems would have implications for models of Be star variability, models of Be binary system formation and evolution, and models of wind-fed accretion.

Computational modeling of the effective Young's modulus values of fullerene molecules: a combined molecular dynamics simulation and continuum shell model.

PubMed

Ghavanloo, Esmaeal; Izadi, Razie; Nayebi, Ali

2018-02-28

Estimating the Young's modulus of a structure in the nanometer size range is a difficult task. The reliable determination of this parameter is, however, important in both basic and applied research. In this study, by combining molecular dynamics (MD) simulations and continuum shell theory, we designed a new approach to determining the Young's modulus values of different spherical fullerenes. The results indicate that the Young's modulus values of fullerene molecules decrease nonlinearly with increasing molecule size and understandably tend to the Young's modulus of an ideal flat graphene sheet at large molecular radii. To the best of our knowledge, this is first time that a combined atomistic-continuum method which can predict the Young's modulus values of fullerene molecules with high precision has been reported.

The influence of continuum radiation fields on hydrogen radio recombination lines

NASA Astrophysics Data System (ADS)

Prozesky, Andri; Smits, Derck P.

2018-05-01

Calculations of hydrogen departure coefficients using a model with the angular momentum quantum levels resolved that includes the effects of external radiation fields are presented. The stimulating processes are important at radio frequencies and can influence level populations. New numerical techniques with a solid mathematical basis have been incorporated into the model to ensure convergence of the solution. Our results differ from previous results by up to 20 per cent. A direct solver with a similar accuracy but more efficient than the iterative method is used to evaluate the influence of continuum radiation on the hydrogen population structure. The effects on departure coefficients of continuum radiation from dust, the cosmic microwave background, the stellar ionising radiation, and free-free radiation are quantified. Tables of emission and absorption coefficients for interpreting observed radio recombination lines are provided.

Taylor, Graicunas, Worthy, Likert, and Thayer: Span of Control and Organizational Structure--Where They Fit on the "Leadership Continuum."

ERIC Educational Resources Information Center

Corder, Lloyd E.

The "Leadership Continuum" model developed in 1961 by R. Tannenbaum, I. Weschler, and F. Massarik clearly illustrates the ideas that management scholars like Frederick Taylor, V. A. Graicunas, James Worthy, Rensis Likert, and Frederick Thayer have posited concerning span of control and organizational structure. Each of these scholars…

Assessment and Therapeutic Application of the Expressive Therapies Continuum: Implications for Brain Structures and Functions

ERIC Educational Resources Information Center

Lusebrink, Vija B.

2010-01-01

The Expressive Therapies Continuum (ETC) provides a theoretical model for art-based assessments and applications of media in art therapy. The three levels of the ETC (Kinesthetic/Sensory, Perceptual/Affective, and Cognitive/Symbolic) appear to reflect different functions and structures in the brain that process visual and affective information.…

A dynamic response model for pressure sensors in continuum and high Knudsen number flows with large temperature gradients

NASA Technical Reports Server (NTRS)

Whitmore, Stephen A.; Petersen, Brian J.; Scott, David D.

1996-01-01

This paper develops a dynamic model for pressure sensors in continuum and rarefied flows with longitudinal temperature gradients. The model was developed from the unsteady Navier-Stokes momentum, energy, and continuity equations and was linearized using small perturbations. The energy equation was decoupled from momentum and continuity assuming a polytropic flow process. Rarefied flow conditions were accounted for using a slip flow boundary condition at the tubing wall. The equations were radially averaged and solved assuming gas properties remain constant along a small tubing element. This fundamental solution was used as a building block for arbitrary geometries where fluid properties may also vary longitudinally in the tube. The problem was solved recursively starting at the transducer and working upstream in the tube. Dynamic frequency response tests were performed for continuum flow conditions in the presence of temperature gradients. These tests validated the recursive formulation of the model. Model steady-state behavior was analyzed using the final value theorem. Tests were performed for rarefied flow conditions and compared to the model steady-state response to evaluate the regime of applicability. Model comparisons were excellent for Knudsen numbers up to 0.6. Beyond this point, molecular affects caused model analyses to become inaccurate.

Multiscale simulation of DC corona discharge and ozone generation from nanostructures

NASA Astrophysics Data System (ADS)

Wang, Pengxiang

Atmospheric direct current (dc) corona discharge from micro-sized objects has been widely used as an ion source in many devices, such as photocopiers, laser printers, and electronic air cleaners. Shrinking the size of the discharge electrode to the nanometer range (e.g., through the use of carbon nanotubes or CNTs) is expected to lead to a significant reduction in power consumption and detrimental ozone production in these devices. The objectives of this study are to unveil the fundamental physics of the nanoscale corona discharge and to evaluate its performance and ozone production through numerical models. The extremely small size of CNTs presents considerable complexity and challenges in modeling CNT corona discharges. A hybrid multiscale model, which combines a kinetic particle-in-cell plus Monte Carlo collision (PIC-MCC) model and a continuum model, is developed to simulate the corona discharge from nanostructures. The multiscale model is developed in several steps. First, a pure PIC-MCC model is developed and PIC-MCC simulations of corona plasma from micro-sized electrode with same boundary conditions as prior model are performed to validate the PIC-MCC scheme. The agreement between the PIC-MCC model and the prior continuum model indicates the validity of the PIC-MCC scheme. The validated PIC-MCC scheme is then coupled with a continuum model to simulate the corona discharge from a micro-sized electrode. Unlike the prior continuum model which only predicts the corona plasma region, the hybrid model successfully predicts the self-consistent discharge process in the entire corona discharge gap that includes both corona plasma region and unipolar ion region. The voltage-current density curves obtained by the hybrid model agree well with analytical prediction and experimental results. The hybrid modeling approach, which combines the accuracy of a kinetic model and the efficiency of a continuum model, is thus validated for modeling dc corona discharges. For simulation of corona discharges from nanostructures, a one-dimensional (1-D) multiscale model is used due to the prohibitive computational expense associated with two-dimensional (2-D) modeling. Near the nanoscale discharge electrode surface, a kinetic model based on PIC-MCC is used due to a relatively large Knudsen number in this region. Far away from the nanoscale discharge electrode, a continuum model is used since the Knudsen number is very small there. The multiscale modeling results are compared with experimental data. The quantitative agreement in positive discharges and qualitative agreement in negative discharges validate the modeling approach. The mechanism of sustaining the discharge process from nanostructures is revealed and is found to be different from that of discharge from micro- or macro-sized electrodes. Finally, the corona plasma model is combined with a plasma chemistry model and a transport model to predict the ozone production from the nanoscale corona. The dependence of ozone production on the applied potential and air velocity is studied. The electric field distribution in a 2-D multiscale domain (from nanoscale to microscale) is predicted by solving the Poisson's equation using a finite difference scheme. The discretized linear equations are solved using a multigrid method under the framework of PETSc on a paralleled supercomputer. Although the Poisson solver is able to resolve the multiscale field, the prohibitively long computation time limits the use of a 2-D solver in the current PIC-MCC scheme.

Pore-scale and continuum simulations of solute transport micromodel benchmark experiments

DOE PAGES

Oostrom, M.; Mehmani, Y.; Romero-Gomez, P.; ...

2014-06-18

Four sets of nonreactive solute transport experiments were conducted with micromodels. Three experiments with one variable, i.e., flow velocity, grain diameter, pore-aspect ratio, and flow-focusing heterogeneity were in each set. The data sets were offered to pore-scale modeling groups to test their numerical simulators. Each set consisted of two learning experiments, for which our results were made available, and one challenge experiment, for which only the experimental description and base input parameters were provided. The experimental results showed a nonlinear dependence of the transverse dispersion coefficient on the Peclet number, a negligible effect of the pore-aspect ratio on transverse mixing,more » and considerably enhanced mixing due to flow focusing. Five pore-scale models and one continuum-scale model were used to simulate the experiments. Of the pore-scale models, two used a pore-network (PN) method, two others are based on a lattice Boltzmann (LB) approach, and one used a computational fluid dynamics (CFD) technique. Furthermore, we used the learning experiments, by the PN models, to modify the standard perfect mixing approach in pore bodies into approaches to simulate the observed incomplete mixing. The LB and CFD models used the learning experiments to appropriately discretize the spatial grid representations. For the continuum modeling, the required dispersivity input values were estimated based on published nonlinear relations between transverse dispersion coefficients and Peclet number. Comparisons between experimental and numerical results for the four challenge experiments show that all pore-scale models were all able to satisfactorily simulate the experiments. The continuum model underestimated the required dispersivity values, resulting in reduced dispersion. The PN models were able to complete the simulations in a few minutes, whereas the direct models, which account for the micromodel geometry and underlying flow and transport physics, needed up to several days on supercomputers to resolve the more complex problems.« less

Concentration addition and independent action model: Which is better in predicting the toxicity for metal mixtures on zebrafish larvae.

PubMed

Gao, Yongfei; Feng, Jianfeng; Kang, Lili; Xu, Xin; Zhu, Lin

2018-01-01

The joint toxicity of chemical mixtures has emerged as a popular topic, particularly on the additive and potential synergistic actions of environmental mixtures. We investigated the 24h toxicity of Cu-Zn, Cu-Cd, and Cu-Pb and 96h toxicity of Cd-Pb binary mixtures on the survival of zebrafish larvae. Joint toxicity was predicted and compared using the concentration addition (CA) and independent action (IA) models with different assumptions in the toxic action mode in toxicodynamic processes through single and binary metal mixture tests. Results showed that the CA and IA models presented varying predictive abilities for different metal combinations. For the Cu-Cd and Cd-Pb mixtures, the CA model simulated the observed survival rates better than the IA model. By contrast, the IA model simulated the observed survival rates better than the CA model for the Cu-Zn and Cu-Pb mixtures. These findings revealed that the toxic action mode may depend on the combinations and concentrations of tested metal mixtures. Statistical analysis of the antagonistic or synergistic interactions indicated that synergistic interactions were observed for the Cu-Cd and Cu-Pb mixtures, non-interactions were observed for the Cd-Pb mixtures, and slight antagonistic interactions for the Cu-Zn mixtures. These results illustrated that the CA and IA models are consistent in specifying the interaction patterns of binary metal mixtures. Copyright © 2017 Elsevier B.V. All rights reserved.

Polarized Continuum Radiation from Stellar Atmospheres

NASA Astrophysics Data System (ADS)

Harrington, J. Patrick

2015-10-01

Continuum scattering by free electrons can be significant in early type stars, while in late type stars Rayleigh scattering by hydrogen atoms or molecules may be important. Computer programs used to construct models of stellar atmospheres generally treat the scattering of the continuum radiation as isotropic and unpolarized, but this scattering has a dipole angular dependence and will produce polarization. We review an accurate method for evaluating the polarization and limb darkening of the radiation from model stellar atmospheres. We use this method to obtain results for: (i) Late type stars, based on the MARCS code models (Gustafsson et al. 2008), and (ii) Early type stars, based on the NLTE code TLUSTY (Lanz and Hubeny 2003). These results are tabulated at http://www.astro.umd.edu/~jph/Stellar_Polarization.html. While the net polarization vanishes for an unresolved spherical star, this symmetry is broken by rapid rotation or by the masking of part of the star by a binary companion or during the transit of an exoplanet. We give some numerical results for these last cases.

Fractal continuum model for tracer transport in a porous medium.

PubMed

Herrera-Hernández, E C; Coronado, M; Hernández-Coronado, H

2013-12-01

A model based on the fractal continuum approach is proposed to describe tracer transport in fractal porous media. The original approach has been extended to treat tracer transport and to include systems with radial and uniform flow, which are cases of interest in geoscience. The models involve advection due to the fluid motion in the fractal continuum and dispersion whose mathematical expression is taken from percolation theory. The resulting advective-dispersive equations are numerically solved for continuous and for pulse tracer injection. The tracer profile and the tracer breakthrough curve are evaluated and analyzed in terms of the fractal parameters. It has been found in this work that anomalous transport frequently appears, and a condition on the fractal parameter values to predict when sub- or superdiffusion might be expected has been obtained. The fingerprints of fractality on the tracer breakthrough curve in the explored parameter window consist of an early tracer breakthrough and long tail curves for the spherical and uniform flow cases, and symmetric short tailed curves for the radial flow case.

Seasonal and inter-annual dynamics in the stable oxygen isotope compositions of water pools in a temperate humid grassland ecosystem: results from MIBA sampling and MuSICA modelling

NASA Astrophysics Data System (ADS)

Hirl, Regina; Schnyder, Hans; Auerswald, Karl; Vetter, Sylvia; Ostler, Ulrike; Schleip, Inga; Wingate, Lisa; Ogée, Jérôme

2015-04-01

The oxygen isotope composition (δ18O) of water in terrestrial ecosystems usually shows strong and dynamic variations within and between the various compartments. These variations originate from changes in the δ18O of water inputs (e.g. rain or water vapour) and from 18O fractionation phenomena in the soil-plant-atmosphere continuum. Investigations of δ18O in ecosystem water pools and of their main drivers can help us understand water relations at plant, canopy or ecosystem scale and interpret δ18O signals in plant and animal tissues as paleo-climate proxies. During the vegetation periods of 2006 to 2012, soil, leaf and stem water as well as atmospheric humidity, rain water and groundwater were sampled at bi-weekly intervals in a temperate humid pasture of the Grünschwaige Grassland Research Station near Munich (Germany). The sampling was performed following standardised MIBA (Moisture Isotopes in the Biosphere and Atmosphere) protocols. Leaf water samples were prepared from a mixture of co-dominant species in the plant community in order to obtain a canopy-scale leaf water δ18O signal. All samples were then analysed for their δ18O compositions. The measured δ18O of leaf, stem and soil water were then compared with the δ18O signatures simulated by the process-based isotope-enabled ecosystem model MuSICA (Multi-layer Simulator of the Interactions between a vegetation Canopy and the Atmosphere). MuSICA integrates current mechanistic understanding of processes in the soil-plant-atmosphere continuum. Hence, the comparison of modelled and measured data allows the identification of gaps in current knowledge and of questions to be tackled in the future. Soil and plant characteristics for model parameterisation were derived from investigations at the experimental site and supplemented by values from the literature. Eddy-covariance measurements of ecosystem CO2 (GPP, NEE) and energy (H, LE) fluxes and soil temperature data were used for model evaluation. The comparison of measured and predicted ecosystem fluxes showed that the model captured the main features of the diurnal cycles of GPP, NEE, LE and H, as well as the soil temperature dynamics. In this presentation I will present the main results of this model-data comparison, as well as results from a model sensitivity analysis performed over a range of soil, plant and meteorological parameters to evaluate the relative importance of each parameter on the δ18O signatures of the various water pools.

Concentration Addition, Independent Action and Generalized Concentration Addition Models for Mixture Effect Prediction of Sex Hormone Synthesis In Vitro

PubMed Central

Hadrup, Niels; Taxvig, Camilla; Pedersen, Mikael; Nellemann, Christine; Hass, Ulla; Vinggaard, Anne Marie

2013-01-01

Humans are concomitantly exposed to numerous chemicals. An infinite number of combinations and doses thereof can be imagined. For toxicological risk assessment the mathematical prediction of mixture effects, using knowledge on single chemicals, is therefore desirable. We investigated pros and cons of the concentration addition (CA), independent action (IA) and generalized concentration addition (GCA) models. First we measured effects of single chemicals and mixtures thereof on steroid synthesis in H295R cells. Then single chemical data were applied to the models; predictions of mixture effects were calculated and compared to the experimental mixture data. Mixture 1 contained environmental chemicals adjusted in ratio according to human exposure levels. Mixture 2 was a potency adjusted mixture containing five pesticides. Prediction of testosterone effects coincided with the experimental Mixture 1 data. In contrast, antagonism was observed for effects of Mixture 2 on this hormone. The mixtures contained chemicals exerting only limited maximal effects. This hampered prediction by the CA and IA models, whereas the GCA model could be used to predict a full dose response curve. Regarding effects on progesterone and estradiol, some chemicals were having stimulatory effects whereas others had inhibitory effects. The three models were not applicable in this situation and no predictions could be performed. Finally, the expected contributions of single chemicals to the mixture effects were calculated. Prochloraz was the predominant but not sole driver of the mixtures, suggesting that one chemical alone was not responsible for the mixture effects. In conclusion, the GCA model seemed to be superior to the CA and IA models for the prediction of testosterone effects. A situation with chemicals exerting opposing effects, for which the models could not be applied, was identified. In addition, the data indicate that in non-potency adjusted mixtures the effects cannot always be accounted for by single chemicals. PMID:23990906

Continuum and atomistic description of excess electrons in TiO2

NASA Astrophysics Data System (ADS)

Maggio, Emanuele; Martsinovich, Natalia; Troisi, Alessandro

2016-02-01

The modelling of an excess electron in a semiconductor in a prototypical dye sensitised solar cell is carried out using two complementary approaches: atomistic simulation of the TiO2 nanoparticle surface is complemented by a dielectric continuum model of the solvent-semiconductor interface. The two methods are employed to characterise the bound (excitonic) states formed by the interaction of the electron in the semiconductor with a positive charge opposite the interface. Density-functional theory (DFT) calculations show that the excess electron in TiO2 in the presence of a counterion is not fully localised but extends laterally over a large region, larger than system sizes accessible to DFT calculations. The numerical description of the excess electron at the semiconductor-electrolyte interface based on the continuum model shows that the exciton is also delocalised over a large area: the exciton radius can have values from tens to hundreds of Ångströms, depending on the nature of the semiconductor (characterised by the dielectric constant and the electron effective mass in our model).

An atomistic-continuum hybrid simulation of fluid flows over superhydrophobic surfaces

PubMed Central

Li, Qiang; He, Guo-Wei

2009-01-01

Recent experiments have found that slip length could be as large as on the order of 1 μm for fluid flows over superhydrophobic surfaces. Superhydrophobic surfaces can be achieved by patterning roughness on hydrophobic surfaces. In the present paper, an atomistic-continuum hybrid approach is developed to simulate the Couette flows over superhydrophobic surfaces, in which a molecular dynamics simulation is used in a small region near the superhydrophobic surface where the continuum assumption is not valid and the Navier-Stokes equations are used in a large region for bulk flows where the continuum assumption does hold. These two descriptions are coupled using the dynamic coupling model in the overlap region to ensure momentum continuity. The hybrid simulation predicts a superhydrophobic state with large slip lengths, which cannot be obtained by molecular dynamics simulation alone. PMID:19693344

Mechanosensitive Channels: Insights from Continuum-Based Simulations

PubMed Central

Tang, Yuye; Yoo, Jejoong; Yethiraj, Arun; Cui, Qiang; Chen, Xi

2009-01-01

Mechanotransduction plays an important role in regulating cell functions and it is an active topic of research in biophysics. Despite recent advances in experimental and numerical techniques, the intrinsic multiscale nature imposes tremendous challenges for revealing the working mechanisms of mechanosensitive channels. Recently, a continuum-mechanics based hierarchical modeling and simulation framework has been established and applied to study the mechanical responses and gating behaviors of a prototypical mechanosensitive channel, the mechanosensitive channel of large conductance (MscL) in bacteria Escherichia coli (E. coli), from which several putative gating mechanisms have been tested and new insights deduced. This article reviews these latest findings using the continuum mechanics framework and suggests possible improvements for future simulation studies. This computationally efficient and versatile continuum-mechanics based protocol is poised to make contributions to the study of a variety of mechanobiology problems. PMID:18787764

Continuum modeling of the mechanical and thermal behavior of discrete large structures

NASA Technical Reports Server (NTRS)

Nayfeh, A. H.; Hefzy, M. S.

1980-01-01

In the present paper we introduce a rather straightforward construction procedure in order to derive continuum equivalence of discrete truss-like repetitive structures. Once the actual structure is specified, the construction procedure can be outlined by the following three steps: (a) all sets of parallel members are identified, (b) unidirectional 'effective continuum' properties are derived for each of these sets and (c) orthogonal transformations are finally used to determine the contribution of each set to the 'overall effective continuum' properties of the structure. Here the properties includes mechanical (stiffnesses), thermal (coefficients of thermal expansions) and material densities. Once expanded descriptions of the steps (b) and (c) are done, the construction procedure will be applied to a wide variety of discrete structures and the results will be compared with those of other existing methods.

Stiffness Control of Surgical Continuum Manipulators

PubMed Central

Mahvash, Mohsen; Dupont, Pierre E.

2013-01-01

This paper introduces the first stiffness controller for continuum robots. The control law is based on an accurate approximation of a continuum robot’s coupled kinematic and static force model. To implement a desired tip stiffness, the controller drives the actuators to positions corresponding to a deflected robot configuration that produces the required tip force for the measured tip position. This approach provides several important advantages. First, it enables the use of robot deflection sensing as a means to both sense and control tip forces. Second, it enables stiffness control to be implemented by modification of existing continuum robot position controllers. The proposed controller is demonstrated experimentally in the context of a concentric tube robot. Results show that the stiffness controller achieves the desired stiffness in steady state, provides good dynamic performance, and exhibits stability during contact transitions. PMID:24273466

Solar radio continuum storms

NASA Technical Reports Server (NTRS)

1974-01-01

Radio noise continuum emission observed in metric and decametric wave frequencies is discussed. The radio noise is associated with actively varying sunspot groups accompanied by the S-component of microwave radio emissions. It is shown that the S-component emission in microwave frequencies generally occurs several days before the emission of the noise continuum storms of lower frequencies. It is likely that energetic electrons, 10 to 100 Kev, accelerated in association with the variation of sunspot magnetic fields, are the sources of the radio emissions. A model is considered to explain the relation of burst storms on radio noise. An analysis of the role of energetic electrons on the emissions of both noise continuum and type III burst storms is presented. It is shown that instabilities associated with the electrons and their relation to their own stabilizing effects are important in interpreting both of these storms.

Using Multiscale Modeling to Study Coupled Flow, Transport, Reaction and Biofilm Growth Processes in Porous Media

NASA Astrophysics Data System (ADS)

Valocchi, A. J.; Laleian, A.; Werth, C. J.

2017-12-01

Perturbation of natural subsurface systems by fluid inputs may induce geochemical or microbiological reactions that change porosity and permeability, leading to complex coupled feedbacks between reaction and transport processes. Some examples are precipitation/dissolution processes associated with carbon capture and storage and biofilm growth associated with contaminant transport and remediation. We study biofilm growth due to mixing controlled reaction of multiple substrates. As biofilms grow, pore clogging occurs which alters pore-scale flow paths thus changing the mixing and reaction. These interactions are challenging to quantify using conventional continuum-scale porosity-permeability relations. Pore-scale models can accurately resolve coupled reaction, biofilm growth and transport processes, but modeling at this scale is not feasible for practical applications. There are two approaches to address this challenge. Results from pore-scale models in generic pore structures can be used to develop empirical relations between porosity and continuum-scale parameters, such as permeability and dispersion coefficients. The other approach is to develop a multiscale model of biofilm growth in which non-overlapping regions at pore and continuum spatial scales are coupled by a suitable method that ensures continuity of flux across the interface. Thus, regions of high reactivity where flow alteration occurs are resolved at the pore scale for accuracy while regions of low reactivity are resolved at the continuum scale for efficiency. This approach thus avoids the need for empirical upscaling relations in regions with strong feedbacks between reaction and porosity change. We explore and compare these approaches for several two-dimensional cases.

Detecting Mixtures from Structural Model Differences Using Latent Variable Mixture Modeling: A Comparison of Relative Model Fit Statistics

ERIC Educational Resources Information Center

Henson, James M.; Reise, Steven P.; Kim, Kevin H.

2007-01-01

The accuracy of structural model parameter estimates in latent variable mixture modeling was explored with a 3 (sample size) [times] 3 (exogenous latent mean difference) [times] 3 (endogenous latent mean difference) [times] 3 (correlation between factors) [times] 3 (mixture proportions) factorial design. In addition, the efficacy of several…

Beyond the continuum: how molecular solvent structure affects electrostatics and hydrodynamics at solid-electrolyte interfaces.

PubMed

Bonthuis, Douwe Jan; Netz, Roland R

2013-10-03

Standard continuum theory fails to predict several key experimental results of electrostatic and electrokinetic measurements at aqueous electrolyte interfaces. In order to extend the continuum theory to include the effects of molecular solvent structure, we generalize the equations for electrokinetic transport to incorporate a space dependent dielectric profile, viscosity profile, and non-electrostatic interaction potential. All necessary profiles are extracted from atomistic molecular dynamics (MD) simulations. We show that the MD results for the ion-specific distribution of counterions at charged hydrophilic and hydrophobic interfaces are accurately reproduced using the dielectric profile of pure water and a non-electrostatic repulsion in an extended Poisson-Boltzmann equation. The distributions of Na(+) at both surface types and Cl(-) at hydrophilic surfaces can be modeled using linear dielectric response theory, whereas for Cl(-) at hydrophobic surfaces it is necessary to apply nonlinear response theory. The extended Poisson-Boltzmann equation reproduces the experimental values of the double-layer capacitance for many different carbon-based surfaces. In conjunction with a generalized hydrodynamic theory that accounts for a space dependent viscosity, the model captures the experimentally observed saturation of the electrokinetic mobility as a function of the bare surface charge density and the so-called anomalous double-layer conductivity. The two-scale approach employed here-MD simulations and continuum theory-constitutes a successful modeling scheme, providing basic insight into the molecular origins of the static and kinetic properties of charged surfaces, and allowing quantitative modeling at low computational cost.

Cluster-Continuum Calculations of Hydration Free Energies of Anions and Group 12 Divalent Cations.

PubMed

Riccardi, Demian; Guo, Hao-Bo; Parks, Jerry M; Gu, Baohua; Liang, Liyuan; Smith, Jeremy C

2013-01-08

Understanding aqueous phase processes involving group 12 metal cations is relevant to both environmental and biological sciences. Here, quantum chemical methods and polarizable continuum models are used to compute the hydration free energies of a series of divalent group 12 metal cations (Zn(2+), Cd(2+), and Hg(2+)) together with Cu(2+) and the anions OH(-), SH(-), Cl(-), and F(-). A cluster-continuum method is employed, in which gas-phase clusters of the ion and explicit solvent molecules are immersed in a dielectric continuum. Two approaches to define the size of the solute-water cluster are compared, in which the number of explicit waters used is either held constant or determined variationally as that of the most favorable hydration free energy. Results obtained with various polarizable continuum models are also presented. Each leg of the relevant thermodynamic cycle is analyzed in detail to determine how different terms contribute to the observed mean signed error (MSE) and the standard deviation of the error (STDEV) between theory and experiment. The use of a constant number of water molecules for each set of ions is found to lead to predicted relative trends that benefit from error cancellation. Overall, the best results are obtained with MP2 and the Solvent Model D polarizable continuum model (SMD), with eight explicit water molecules for anions and 10 for the metal cations, yielding a STDEV of 2.3 kcal mol(-1) and MSE of 0.9 kcal mol(-1) between theoretical and experimental hydration free energies, which range from -72.4 kcal mol(-1) for SH(-) to -505.9 kcal mol(-1) for Cu(2+). Using B3PW91 with DFT-D3 dispersion corrections (B3PW91-D) and SMD yields a STDEV of 3.3 kcal mol(-1) and MSE of 1.6 kcal mol(-1), to which adding MP2 corrections from smaller divalent metal cation water molecule clusters yields very good agreement with the full MP2 results. Using B3PW91-D and SMD, with two explicit water molecules for anions and six for divalent metal cations, also yields reasonable agreement with experimental values, due in part to fortuitous error cancellation associated with the metal cations. Overall, the results indicate that the careful application of quantum chemical cluster-continuum methods provides valuable insight into aqueous ionic processes that depend on both local and long-range electrostatic interactions with the solvent.

Maximum likelihood estimation of finite mixture model for economic data

NASA Astrophysics Data System (ADS)

Phoong, Seuk-Yen; Ismail, Mohd Tahir

2014-06-01

Finite mixture model is a mixture model with finite-dimension. This models are provides a natural representation of heterogeneity in a finite number of latent classes. In addition, finite mixture models also known as latent class models or unsupervised learning models. Recently, maximum likelihood estimation fitted finite mixture models has greatly drawn statistician's attention. The main reason is because maximum likelihood estimation is a powerful statistical method which provides consistent findings as the sample sizes increases to infinity. Thus, the application of maximum likelihood estimation is used to fit finite mixture model in the present paper in order to explore the relationship between nonlinear economic data. In this paper, a two-component normal mixture model is fitted by maximum likelihood estimation in order to investigate the relationship among stock market price and rubber price for sampled countries. Results described that there is a negative effect among rubber price and stock market price for Malaysia, Thailand, Philippines and Indonesia.

Protonation/deprotonation process of Emodin in aqueous solution and pKa determination: UV/Visible spectrophotometric titration and quantum/molecular mechanics calculations

NASA Astrophysics Data System (ADS)

da Cunha, Antonio R.; Duarte, Evandro L.; Lamy, M. Teresa; Coutinho, Kaline

2014-08-01

We combined theoretical and experimental studies to elucidate the important deprotonation process of Emodin in water. We used the UV/Visible spectrophotometric titration curves to obtain its pKa values, pKa1 = 8.0 ± 0.1 and pKa2 = 10.9 ± 0.2. Additionally, we obtained the pKa values of Emodin in the water-methanol mixture (1:3v/v). We give a new interpretation of the experimental data, obtaining apparent pKa1 = 6.2 ± 0.1, pKa2 = 8.3 ± 0.1 and pKa3 > 12.7. Performing quantum mechanics calculations for all possible deprotonation sites and tautomeric isomers of Emodin in vacuum and in water, we identified the sites of the first and second deprotonation. We calculated the standard deprotonation free energy of Emodin in water and the pKa1, using an explicit model of the solvent, with Free Energy Perturbation theory in Monte Carlo simulations obtaining, ΔGaq = 12.1 ± 1.4 kcal/mol and pKa1 = 8.7 ± 0.9. With the polarizable continuum model for the solvent, we obtained ΔGaq = 11.6 ± 1.0 kcal/mol and pKa1 = 8.3 ± 0.7. Both solvent models gave theoretical results in very good agreement with the experimental values.

The thermal conductivity of mixed fuel U xPu 1-xO 2: molecular dynamics simulations

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

Liu, Xiang-Yang; Cooper, Michael William Donald; Stanek, Christopher Richard

2015-10-16

Mixed oxides (MOX), in the context of nuclear fuels, are a mixture of the oxides of heavy actinide elements such as uranium, plutonium and thorium. The interest in the UO 2-PuO 2 system arises from the fact that these oxides are used both in fast breeder reactors (FBRs) as well as in pressurized water reactors (PWRs). The thermal conductivity of UO 2 fuel is an important material property that affects fuel performance since it is the key parameter determining the temperature distribution in the fuel, thus governing, e.g., dimensional changes due to thermal expansion, fission gas release rates, etc. Formore » this reason it is important to understand the thermal conductivity of MOX fuel and how it differs from UO 2. Here, molecular dynamics (MD) simulations are carried out to determine quantitatively, the effect of mixing on the thermal conductivity of U xPu 1-xO 2, as a function of PuO 2 concentrations, for a range of temperatures, 300 – 1500 K. The results will be used to develop enhanced continuum thermal conductivity models for MARMOT and BISON by INL. These models express the thermal conductivity as a function of microstructure state-variables, thus enabling thermal conductivity models with closer connection to the physical state of the fuel.« less

Continuum percolation of polydisperse rods in quadrupole fields: Theory and simulations.

PubMed

Finner, Shari P; Kotsev, Mihail I; Miller, Mark A; van der Schoot, Paul

2018-01-21

We investigate percolation in mixtures of nanorods in the presence of external fields that align or disalign the particles with the field axis. Such conditions are found in the formulation and processing of nanocomposites, where the field may be electric, magnetic, or due to elongational flow. Our focus is on the effect of length polydispersity, which-in the absence of a field-is known to produce a percolation threshold that scales with the inverse weight average of the particle length. Using a model of non-interacting spherocylinders in conjunction with connectedness percolation theory, we show that a quadrupolar field always increases the percolation threshold and that the universal scaling with the inverse weight average no longer holds if the field couples to the particle length. Instead, the percolation threshold becomes a function of higher moments of the length distribution, where the order of the relevant moments crucially depends on the strength and type of field applied. The theoretical predictions compare well with the results of our Monte Carlo simulations, which eliminate finite size effects by exploiting the fact that the universal scaling of the wrapping probability function holds even in anisotropic systems. Theory and simulation demonstrate that the percolation threshold of a polydisperse mixture can be lower than that of the individual components, confirming recent work based on a mapping onto a Bethe lattice as well as earlier computer simulations involving dipole fields. Our work shows how the formulation of nanocomposites may be used to compensate for the adverse effects of aligning fields that are inevitable under practical manufacturing conditions.

Continuum percolation of polydisperse rods in quadrupole fields: Theory and simulations

NASA Astrophysics Data System (ADS)

Finner, Shari P.; Kotsev, Mihail I.; Miller, Mark A.; van der Schoot, Paul

2018-01-01

We investigate percolation in mixtures of nanorods in the presence of external fields that align or disalign the particles with the field axis. Such conditions are found in the formulation and processing of nanocomposites, where the field may be electric, magnetic, or due to elongational flow. Our focus is on the effect of length polydispersity, which—in the absence of a field—is known to produce a percolation threshold that scales with the inverse weight average of the particle length. Using a model of non-interacting spherocylinders in conjunction with connectedness percolation theory, we show that a quadrupolar field always increases the percolation threshold and that the universal scaling with the inverse weight average no longer holds if the field couples to the particle length. Instead, the percolation threshold becomes a function of higher moments of the length distribution, where the order of the relevant moments crucially depends on the strength and type of field applied. The theoretical predictions compare well with the results of our Monte Carlo simulations, which eliminate finite size effects by exploiting the fact that the universal scaling of the wrapping probability function holds even in anisotropic systems. Theory and simulation demonstrate that the percolation threshold of a polydisperse mixture can be lower than that of the individual components, confirming recent work based on a mapping onto a Bethe lattice as well as earlier computer simulations involving dipole fields. Our work shows how the formulation of nanocomposites may be used to compensate for the adverse effects of aligning fields that are inevitable under practical manufacturing conditions.

Two Back Stress Hardening Models in Rate Independent Rigid Plastic Deformation

NASA Astrophysics Data System (ADS)

Yun, Su-Jin

In the present work, the constitutive relations based on the combination of two back stresses are developed using the Armstrong-Frederick, Phillips and Ziegler’s type hardening rules. Various evolutions of the kinematic hardening parameter can be obtained by means of a simple combination of back stress rate using the rule of mixtures. Thus, a wide range of plastic deformation behavior can be depicted depending on the dominant back stress evolution. The ultimate back stress is also determined for the present combined kinematic hardening models. Since a kinematic hardening rule is assumed in the finite deformation regime, the stress rate is co-rotated with respect to the spin of substructure obtained by incorporating the plastic spin concept. A comparison of the various co-rotational rates is also included. Assuming rigid plasticity, the continuum body consists of the elastic deformation zone and the plastic deformation zone to form a hybrid finite element formulation. Then, the plastic deformation behavior is investigated under various loading conditions with an assumption of the J2 deformation theory. The plastic deformation localization turns out to be strongly dependent on the description of back stress evolution and its associated hardening parameters. The analysis for the shear deformation with fixed boundaries is carried out to examine the deformation localization behavior and the evolution of state variables.

UV-Vis, infrared, and mass spectroscopy of electron irradiated frozen oxygen and carbon dioxide mixtures with water

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

Jones, Brant M.; Kaiser, Ralf I.; Strazzulla, Giovanni

2014-02-01

Ozone has been detected on the surface of Ganymede via observation of the Hartley band through the use of ultraviolet spectroscopy and is largely agreed upon to be formed by radiolytic processing via interaction of magnetospheric energetic ions and/or electrons with oxygen-bearing ices on Ganymede's surface. Interestingly, a clearly distinct band near 300 nm within the shoulder of the UV-Vis spectrum of Ganymede was also observed, but currently lacks an acceptable physical or chemical explanation. Consequently, the primary motivation behind this work was the collection of UV-Vis absorption spectroscopy of ozone formation by energetic electron bombardment of a variety ofmore » oxygen-bearing ices (oxygen, carbon dioxide, water) relevant to this moon as well as other solar system. Ozone was indeed synthesized in pure ices of molecular oxygen, carbon dioxide and a mixture of water and oxygen, in agreement with previous studies. The Hartley band of the ozone synthesized in these ice mixtures was observed in the UV-Vis spectra and compared with the spectrum of Ganymede. In addition, a solid state ozone absorption cross section of 6.0 ± 0.6 × 10{sup –17} cm{sup 2} molecule{sup –1} was obtained from the UV-Vis spectral data. Ozone was not produced in the irradiated carbon dioxide-water mixtures; however, a spectrally 'red' UV continuum is observed and appears to reproduce well what is observed in a large number of icy moons such as Europa.« less

On the Nature of Orion Source I

NASA Astrophysics Data System (ADS)

Báez-Rubio, A.; Jiménez-Serra, I.; Martín-Pintado, J.; Zhang, Q.; Curiel, S.

2018-01-01

The Kleinmann–Low nebula in Orion, the closest region of massive star formation, harbors Source I, whose nature is under debate. Knowledge of this source may have profound implications for our understanding of the energetics of the hot core in Orion KL since it might be the main heating source in the region. The spectral energy distribution of this source in the radio is characterized by a positive spectral index close to 2, which is consistent with (i) thermal bremsstrahlung emission of ionized hydrogen gas produced by a central massive protostar, or (ii) photospheric bremsstrahlung emission produced by electrons when deflected by the interaction with neutral and molecular hydrogen like Mira-like variable stars. If ionized hydrogen gas were responsible for the observed continuum emission, its modeling would predict detectable emission from hydrogen radio recombination lines (RRLs). However, our SMA observations were obtained with a high enough sensitivity to rule out that the radio continuum emission arises from a dense hypercompact H II region because the H26α line would have been detected, in contrast with our observations. To explain the observational constraints, we investigate further the nature of the radio continuum emission from source I. We have compared available radio continuum data with the predictions from our upgraded non-LTE 3D radiative transfer model, MOdel for REcombination LInes, to show that radio continuum fluxes and sizes can only be reproduced by assuming both dust and bremsstrahlung emission from neutral gas. The dust emission contribution is significant at ν ≥ 43 GHz. In addition, our RRL peak intensity predictions for the ionized metals case are consistent with the nondetection of Na and K RRLs at millimeter and submillimeter wavelengths.

Fluctuation relation based continuum model for thermoviscoplasticity in metals

NASA Astrophysics Data System (ADS)

Roy Chowdhury, Shubhankar; Roy, Debasish; Reddy, J. N.; Srinivasa, Arun

2016-11-01

A continuum plasticity model for metals is presented from considerations of non-equilibrium thermodynamics. Of specific interest is the application of a fluctuation relation that subsumes the second law of thermodynamics en route to deriving the evolution equations for the internal state variables. The modelling itself is accomplished in a two-temperature framework that appears naturally by considering the thermodynamic system to be composed of two weakly interacting subsystems, viz. a kinetic vibrational subsystem corresponding to the atomic lattice vibrations and a configurational subsystem of the slower degrees of freedom describing the motion of defects in a plastically deforming metal. An apparently physical nature of the present model derives upon considering the dislocation density, which characterizes the configurational subsystem, as a state variable. Unlike the usual constitutive modelling aided by the second law of thermodynamics that merely provides a guideline to select the admissible (though possibly non-unique) processes, the present formalism strictly determines the process or the evolution equations for the thermodynamic states while including the effect of fluctuations. The continuum model accommodates finite deformation and describes plastic deformation in a yield-free setup. The theory here is essentially limited to face-centered cubic metals modelled with a single dislocation density as the internal variable. Limited numerical simulations are presented with validation against relevant experimental data.

Continuum Damage Mechanics Models for the Analysis of Progressive Failure in Open-Hole Tension Laminates

NASA Technical Reports Server (NTRS)

Song, Kyonchan; Li, Yingyong; Rose, Cheryl A.

2011-01-01

The performance of a state-of-the-art continuum damage mechanics model for interlaminar damage, coupled with a cohesive zone model for delamination is examined for failure prediction of quasi-isotropic open-hole tension laminates. Limitations of continuum representations of intra-ply damage and the effect of mesh orientation on the analysis predictions are discussed. It is shown that accurate prediction of matrix crack paths and stress redistribution after cracking requires a mesh aligned with the fiber orientation. Based on these results, an aligned mesh is proposed for analysis of the open-hole tension specimens consisting of different meshes within the individual plies, such that the element edges are aligned with the ply fiber direction. The modeling approach is assessed by comparison of analysis predictions to experimental data for specimen configurations in which failure is dominated by complex interactions between matrix cracks and delaminations. It is shown that the different failure mechanisms observed in the tests are well predicted. In addition, the modeling approach is demonstrated to predict proper trends in the effect of scaling on strength and failure mechanisms of quasi-isotropic open-hole tension laminates.

Constitutive Modeling of Nanotube-Reinforced Polymer Composite Systems

NASA Technical Reports Server (NTRS)

Odegard, Gregory M.; Harik, Vasyl M.; Wise, Kristopher E.; Gates, Thomas S.

2004-01-01

In this study, a technique has been proposed for developing constitutive models for polymer composite systems reinforced with single-walled carbon nanotubes (SWNT). Since the polymer molecules are on the same size scale as the nanotubes, the interaction at the polymer/nanotube interface is highly dependent on the local molecular structure and bonding. At these small length scales, the lattice structures of the nanotube and polymer chains cannot be considered continuous, and the bulk mechanical properties of the SWNT/polymer composites can no longer be determined through traditional micromechanical approaches that are formulated using continuum mechanics. It is proposed herein that the nanotube, the local polymer near the nanotube, and the nanotube/polymer interface can be modeled as an effective continuum fiber using an equivalent-continuum modeling method. The effective fiber retains the local molecular structure and bonding information and serves as a means for incorporating micromechanical analyses for the prediction of bulk mechanical properties of SWNT/polymer composites with various nanotube sizes and orientations. As an example, the proposed approach is used for the constitutive modeling of two SWNT/polyethylene composite systems, one with continuous and aligned SWNT and the other with discontinuous and randomly aligned nanotubes.

Constitutive Modeling of Nanotube-Reinforced Polymer Composite Systems

NASA Technical Reports Server (NTRS)

Odegard, Gregory M.; Harik, Vasyl M.; Wise, Kristopher E.; Gates, Thomas S.

2001-01-01

In this study, a technique has been proposed for developing constitutive models for polymer composite systems reinforced with single-walled carbon nanotubes (SWNT). Since the polymer molecules are on the same size scale as the nanotubes, the interaction at the polymer/nanotube interface is highly dependent on the local molecular structure and bonding. At these small length scales, the lattice structures of the nanotube and polymer chains cannot be considered continuous, and the bulk mechanical properties of the SWNT/polymer composites can no longer be determined through traditional micromechanical approaches that are formulated using continuum mechanics. It is proposed herein that the nanotube, the local polymer near the nanotube, and the nanotube/polymer interface can be modeled as an effective continuum fiber using an equivalent-continuum modeling method. The effective fiber retains the local molecular structure and bonding information and serves as a means for incorporating micromechanical analyses for the prediction of bulk mechanical properties of SWNT/polymer composites with various nanotube sizes and orientations. As an example, the proposed approach is used for the constitutive modeling of two SWNT/polyethylene composite systems, one with continuous and aligned SWNT and the other with discontinuous and randomly aligned nanotubes.

Linearized lattice Boltzmann method for micro- and nanoscale flow and heat transfer.

PubMed

Shi, Yong; Yap, Ying Wan; Sader, John E

2015-07-01

Ability to characterize the heat transfer in flowing gases is important for a wide range of applications involving micro- and nanoscale devices. Gas flows away from the continuum limit can be captured using the Boltzmann equation, whose analytical solution poses a formidable challenge. An efficient and accurate numerical simulation of the Boltzmann equation is thus highly desirable. In this article, the linearized Boltzmann Bhatnagar-Gross-Krook equation is used to develop a hierarchy of thermal lattice Boltzmann (LB) models based on half-space Gaussian-Hermite (GH) quadrature ranging from low to high algebraic precision, using double distribution functions. Simplified versions of the LB models in the continuum limit are also derived, and are shown to be consistent with existing thermal LB models for noncontinuum heat transfer reported in the literature. Accuracy of the proposed LB hierarchy is assessed by simulating thermal Couette flows for a wide range of Knudsen numbers. Effects of the underlying quadrature schemes (half-space GH vs full-space GH) and continuum-limit simplifications on computational accuracy are also elaborated. The numerical findings in this article provide direct evidence of improved computational capability of the proposed LB models for modeling noncontinuum flows and heat transfer at small length scales.

Nebular Continuum and Line Emission in Stellar Population Synthesis Models

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

Byler, Nell; Dalcanton, Julianne J.; Conroy, Charlie

Accounting for nebular emission when modeling galaxy spectral energy distributions (SEDs) is important, as both line and continuum emissions can contribute significantly to the total observed flux. In this work, we present a new nebular emission model integrated within the Flexible Stellar Population Synthesis code that computes the line and continuum emission for complex stellar populations using the photoionization code Cloudy. The self-consistent coupling of the nebular emission to the matched ionizing spectrum produces emission line intensities that correctly scale with the stellar population as a function of age and metallicity. This more complete model of galaxy SEDs will improvemore » estimates of global gas properties derived with diagnostic diagrams, star formation rates based on H α , and physical properties derived from broadband photometry. Our models agree well with results from other photoionization models and are able to reproduce observed emission from H ii regions and star-forming galaxies. Our models show improved agreement with the observed H ii regions in the Ne iii/O ii plane and show satisfactory agreement with He ii emission from z = 2 galaxies, when including rotating stellar models. Models including post-asymptotic giant branch stars are able to reproduce line ratios consistent with low-ionization emission regions. The models are integrated into current versions of FSPS and include self-consistent nebular emission predictions for MIST and Padova+Geneva evolutionary tracks.« less

A two-phase theory for non-Newtonian suspensions

NASA Astrophysics Data System (ADS)

Varsakelis, Christos

In this talk, a continuum and thermodynamically consistent theory for macroscopic particles immersed in a non-Newtonian fluid is presented. According to the employed methodology, each phase of the mixture is treated as a thermodynamic system, endowed with its own set of thermodynamic and kinetic variables, and is required to separately satisfy the equations for the balance of mass, momentum and energy. As both constituents of the mixture are not simple fluids, additional degrees of freedom are introduced for the proper description of their thermodynamic state. A subsequent exploitation of the entropy inequality asserts that the accommodation of the complicated rheological characteristics of both phases requires a departure from a linear current-force relationship. For this reason, a subtle nonlinear representation of the stress tensors is employed. Importantly, the inclusion of additional degrees of freedom allows us to obtain a rate equation for the evolution of the volume fraction of the particulate phase. Following a delineation of the fundamentals of the proposed theory, the talk concludes with the presentation of some limiting cases that also serve as preliminary, sanity tests.

A Model for Predicting Thermoelectric Properties of Bi2Te3

NASA Technical Reports Server (NTRS)

Lee, Seungwon; VonAllmen, Paul

2009-01-01

A parameterized orthogonal tight-binding mathematical model of the quantum electronic structure of the bismuth telluride molecule has been devised for use in conjunction with a semiclassical transport model in predicting the thermoelectric properties of doped bismuth telluride. This model is expected to be useful in designing and analyzing Bi2Te3 thermoelectric devices, including ones that contain such nano - structures as quantum wells and wires. In addition, the understanding gained in the use of this model can be expected to lead to the development of better models that could be useful for developing other thermoelectric materials and devices having enhanced thermoelectric properties. Bi2Te3 is one of the best bulk thermoelectric materials and is widely used in commercial thermoelectric devices. Most prior theoretical studies of the thermoelectric properties of Bi2Te3 have involved either continuum models or ab-initio models. Continuum models are computationally very efficient, but do not account for atomic-level effects. Ab-initio models are atomistic by definition, but do not scale well in that computation times increase excessively with increasing numbers of atoms. The present tight-binding model bridges the gap between the well-scalable but non-atomistic continuum models and the atomistic but poorly scalable ab-initio models: The present tight-binding model is atomistic, yet also computationally efficient because of the reduced (relative to an ab-initio model) number of basis orbitals and flexible parameterization of the Hamiltonian.

Cometary Dust in the Debris of HD 31648 and HD163296: Two "Baby" Beta pictoris Stars

NASA Technical Reports Server (NTRS)

Sitko, Michael L.; Grady, Carol A.; Lynch, David K.; Russell, Ray W.; Hanner, Martha S.

1999-01-01

The debris disks surrounding the pre-main-sequence stars HD 31648 and HD 163296 were observed spectroscopically between 3 and 14 microns. Both stars possess a silicate emission feature at 10 Am that resembles that of the star P Pictoris and those observed in solar system comets. The structure of the band is consistent with a mixture of olivine and pyroxene material, plus an underlying continuum of unspecified origin. The similarity in both size and structure of the silicate band suggests that the material in these systems had a processing history similar to that in our own solar system prior to the time that the grains were incorporated into comets.

Cometary Dust in the Debris Disks of HD 31648 and HD 163296: Two "Baby" (BETA) Pictoris Stars

NASA Technical Reports Server (NTRS)

Sitko, Michael L.; Grady, Carol A.; Lynch, David K.; Russell, Ray W.; Hanner, Martha S.; Hanner, Martha S.

1999-01-01

The debris disks surrounding the pre-main-sequence stars HD 31648 and HD 163296 were observed spectroscopically between 3 and 14 microns. Both stars possess a silicate emission feature at 10 microns that resembles that of the star beta Pictoris and those observed in solar system comets. The structure of the band is consistent with a mixture of olivine and pyroxene material, plus an underlying continuum of unspecified origin. The similarity in both size and structure of the silicate band suggests that the material in these systems had a processing history similar to that in our own solar system prior to the time that the grains were incorporated into comets.

Predicting herbicide mixture effects on multiple algal species using mixture toxicity models.

PubMed

Nagai, Takashi

2017-10-01

The validity of the application of mixture toxicity models, concentration addition and independent action, to a species sensitivity distribution (SSD) for calculation of a multisubstance potentially affected fraction was examined in laboratory experiments. Toxicity assays of herbicide mixtures using 5 species of periphytic algae were conducted. Two mixture experiments were designed: a mixture of 5 herbicides with similar modes of action and a mixture of 5 herbicides with dissimilar modes of action, corresponding to the assumptions of the concentration addition and independent action models, respectively. Experimentally obtained mixture effects on 5 algal species were converted to the fraction of affected (>50% effect on growth rate) species. The predictive ability of the concentration addition and independent action models with direct application to SSD depended on the mode of action of chemicals. That is, prediction was better for the concentration addition model than the independent action model for the mixture of herbicides with similar modes of action. In contrast, prediction was better for the independent action model than the concentration addition model for the mixture of herbicides with dissimilar modes of action. Thus, the concentration addition and independent action models could be applied to SSD in the same manner as for a single-species effect. The present study to validate the application of the concentration addition and independent action models to SSD supports the usefulness of the multisubstance potentially affected fraction as the index of ecological risk. Environ Toxicol Chem 2017;36:2624-2630. © 2017 SETAC. © 2017 SETAC.

Discrete structures in continuum descriptions of defective crystals

PubMed Central

2016-01-01

I discuss various mathematical constructions that combine together to provide a natural setting for discrete and continuum geometric models of defective crystals. In particular, I provide a quite general list of ‘plastic strain variables’, which quantifies inelastic behaviour, and exhibit rigorous connections between discrete and continuous mathematical structures associated with crystalline materials that have a correspondingly general constitutive specification. PMID:27002070

Leading the Future We Envision: Nurturing a Culture of Innovation Across the Continuum of Care.

PubMed

DʼAlfonso, Jim; Zuniga, Anita; Weberg, Daniel; Orders, Ann E

2016-01-01

In the Fall of 2012, this large integrated health care system located in Northern California, comprising 21 hospitals and employing more than 25 000 nurses across all inpatient, outpatient, and continuum of care areas, embarked upon a comprehensive initiative to further engage the "hearts and minds" of its nursing workforce while establishing a foundation for innovation in an era of health care reform. This article will outline the strategy employed to ensure that professional nurses across the continuum of care were made aware of the impact of the Affordable Care Act. Major shifts to value-based care and improved performance expectations focus our attention on quality, service, and affordability, also known as the "Triple Aim." Transitioning from a volume-focused model to a value-based care model requires measurable and sustainable improvements over current performance, reinforcing the importance of increased levels of engagement, shared accountability, and purposeful collaboration. Over a span of 18 months, the organization conducted 55 interactive educational forums for point-of-care care teams and leadership. These dynamic learning events helped recalibrate the working foundation for how leaders would nurture the process for innovation among care teams and transform care across the continuum of care.

A contact layer element for large deformations

NASA Astrophysics Data System (ADS)

Weißenfels, C.; Wriggers, P.

2015-05-01

In many contact situations the material behavior of one contact member strongly influences the force acting between the two bodies. Unfortunately standard friction models cannot reproduce all of these material effects at the contact layer and often continuum interface elements are used instead. These elements are intrinsically tied to the fixed grid and hence cannot be used in large sliding simulations. Due to the shortcomings of the standard contact formulations and of the interface elements a new type of a contact layer element is developed in this work. The advantages of this element are the direct implementation of continuum models into the contact formulation and the application to arbitrary large deformations. Showing a relation between continuum and contact kinematics based on the solid-shell concept the new contact element is at the end a natural extension of the standard contact formulations into 3D. Two examples show that the continuum behavior can be exactly reproduced at the contact surface even in large sliding situations using this contact layer element. For the discretization of the new contact element the Mortar method is chosen exemplary, but it can be combined with all kinds of contact formulations.

Angular resolution and range of dipole-dipole correlations in water

NASA Astrophysics Data System (ADS)

Mathias, Gerald; Tavan, Paul

2004-03-01

We investigate the dipolar correlations in liquid water at angular resolution by molecular-dynamics simulations of a large periodic simulation system containing about 40 000 molecules. Because we are particularly interested in the long-range ordering, we use a simple three-point model for these molecules. The electrostatics is treated both by Ewald summation and by minimum image truncation combined with a reaction field approach. To gain insight into the angular dependence of the simulated dipolar ordering we introduce a suitable expansion of the molecular pair distribution function into a set of two-dimensional correlation functions. We show that these functions enable detailed insights into the shell structure of the dipolar ordering around a given water molecule. For these functions we derive analytical expressions in the particular case in which liquid water is conceived as a dielectric continuum. Comparisons of these continuum models with the correlation functions derived from the simulations yield the key result that liquid water behaves like a continuum dielectric beyond distances of about 15 Å from a given water molecule. We argue that this should be a generic property of water independent of our modeling. By comparison of the results of the two different electrostatics treatments with the continuum description we show that the boundary artifacts occurring in both methods are isotropically distributed and are locally small in the respective boundary regions.

The Atmospheric Response to High Nonthermal Electron Beam Fluxes in Solar Flares. I. Modeling the Brightest NUV Footpoints in the X1 Solar Flare of 2014 March 29

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

Kowalski, Adam F.; Allred, Joel C.; Daw, Adrian

2017-02-10

The 2014 March 29 X1 solar flare (SOL20140329T17:48) produced bright continuum emission in the far- and near-ultraviolet (NUV) and highly asymmetric chromospheric emission lines, providing long-sought constraints on the heating mechanisms of the lower atmosphere in solar flares. We analyze the continuum and emission line data from the Interface Region Imaging Spectrograph (IRIS) of the brightest flaring magnetic footpoints in this flare. We compare the NUV spectra of the brightest pixels to new radiative-hydrodynamic predictions calculated with the RADYN code using constraints on a nonthermal electron beam inferred from the collisional thick-target modeling of hard X-ray data from Reuven Ramatymore » High Energy Solar Spectroscopic Imager . We show that the atmospheric response to a high beam flux density satisfactorily achieves the observed continuum brightness in the NUV. The NUV continuum emission in this flare is consistent with hydrogen (Balmer) recombination radiation that originates from low optical depth in a dense chromospheric condensation and from the stationary beam-heated layers just below the condensation. A model producing two flaring regions (a condensation and stationary layers) in the lower atmosphere is also consistent with the asymmetric Fe ii chromospheric emission line profiles observed in the impulsive phase.« less

Ion Transport through Membrane-Spanning Nanopores Studied by Molecular Dynamics Simulations and Continuum Electrostatics Calculations

PubMed Central

Peter, Christine; Hummer, Gerhard

2005-01-01

Narrow hydrophobic regions are a common feature of biological channels, with possible roles in ion-channel gating. We study the principles that govern ion transport through narrow hydrophobic membrane pores by molecular dynamics simulation of model membranes formed of hexagonally packed carbon nanotubes. We focus on the factors that determine the energetics of ion translocation through such nonpolar nanopores and compare the resulting free-energy barriers for pores with different diameters corresponding to the gating regions in closed and open forms of potassium channels. Our model system also allows us to compare the results from molecular dynamics simulations directly to continuum electrostatics calculations. Both simulations and continuum calculations show that subnanometer wide pores pose a huge free-energy barrier for ions, but a small increase in the pore diameter to ∼1 nm nearly eliminates that barrier. We also find that in those wider channels the ion mobility is comparable to that in the bulk phase. By calculating local electrostatic potentials, we show that the long range Coulomb interactions of ions are strongly screened in the wide water-filled channels. Whereas continuum calculations capture the overall energetics reasonably well, the local water structure, which is not accounted for in this model, leads to interesting effects such as the preference of hydrated ions to move along the pore wall rather than through the center of the pore. PMID:16006629

The Atmospheric Response to High Nonthermal Electron Beam Fluxes in Solar Flares. I. Modeling the Brightest NUV Footpoints in the X1 Solar Flare of 2014 March 29

NASA Technical Reports Server (NTRS)

Kowalski, Adam F.; Allred, Joel C.; Daw, Adrian N.; Cauzzi, Gianna; Carlsson, Mats

2017-01-01

The 2014 March 29 X1 solar flare (SOL20140329T17:48) produced bright continuum emission in the far- and near-ultraviolet (NUV) and highly asymmetric chromospheric emission lines, providing long-sought constraints on the heating mechanisms of the lower atmosphere in solar flares. We analyze the continuum and emission line data from the Interface Region Imaging Spectrograph (IRIS) of the brightest flaring magnetic footpoints in this flare. We compare the NUV spectra of the brightest pixels to new radiative-hydrodynamic predictions calculated with the RADYN code using constraints on a nonthermal electron beam inferred from the collisional thick-target modeling of hard X-ray data from Reuven Ramaty High Energy Solar Spectroscopic Imager. We show that the atmospheric response to a high beam flux density satisfactorily achieves the observed continuum brightness in the NUV. The NUV continuum emission in this flare is consistent with hydrogen (Balmer) recombination radiation that originates from low optical depth in a dense chromospheric condensation and from the stationary beam-heated layers just below the condensation. A model producing two flaring regions (a condensation and stationary layers) in the lower atmosphere is also consistent with the asymmetric Fe II chromospheric emission line profiles observed in the impulsive phase.

Traveling waves in a continuum model of 1D schools

NASA Astrophysics Data System (ADS)

Oza, Anand; Kanso, Eva; Shelley, Michael

2017-11-01

We construct and analyze a continuum model of a 1D school of flapping swimmers. Our starting point is a delay differential equation that models the interaction between a swimmer and its upstream neighbors' wakes, which is motivated by recent experiments in the Applied Math Lab at NYU. We coarse-grain the evolution equations and derive PDEs for the swimmer density and variables describing the upstream wake. We study the equations both analytically and numerically, and find that a uniform density of swimmers destabilizes into a traveling wave. Our model makes a number of predictions about the properties of such traveling waves, and sheds light on the role of hydrodynamics in mediating the structure of swimming schools.

Models of Uranium continuum radio emission

NASA Technical Reports Server (NTRS)

Romig, Joseph H.; Evans, David R.; Sawyer, Constance B.; Schweitzer, Andrea E.; Warwick, James W.

1987-01-01

Uranium continuum radio emission detected by the Voyager 2 Planetary Radio Astronomy experiment during the January 1986 encounter is considered. The continuum emissions comprised four components (equatorial emissions, anomaly emissions, strong nightside emissions, and weak nightside emissions) associated with different sources. The equatorial emissions appeared most prominently during the days before closest approach and extended from 40 kHz or below to about 120 kHz. The anomaly emissions were seen about 12 hours before closest approach and extended to about 250 kHz. The agreement found between Miranda's phase and strong radio emission at 20.4 kHz, just after closest approach, suggests intense dynamic activity on the Miranda L shell.

Comparison of solar hard X-ray and UV line and continuum bursts with high time resolution

NASA Technical Reports Server (NTRS)

Orwig, L. E.; Woodgate, B. E.

1986-01-01

A comparison of data sets from the UV Spectrometer and Polarimeter and Hard X-ray Burst Spectrometer instruments on SMM has established the close relationship of the impulsive phase hard X-ray and UV continuum and OV line emissions, lending support to the notion that they have a similar origin low in the solar atmosphere. These results severely constrain models that attempt to explain impulsive phase hard X-rays and UV emission; alternative processes of impulsive-phase UV continuum production should accordingly be considered. Attention is given to an electron beam 'hole boring' mechanism and a photoionization radiation transport mechanism.

Application of micropolar plasticity to post failure analysis in geomechanics

NASA Astrophysics Data System (ADS)

Manzari, Majid T.

2004-08-01

A micropolar elastoplastic model for soils is formulated and a series of finite element analyses are employed to demonstrate the use of a micropolar continuum in overcoming the numerical difficulties encountered in application of finite element method in standard Cauchy-Boltzmann continuum. Three examples of failure analysis involving a deep excavation, shallow foundation, and a retaining wall are presented. In all these cases, it is observed that the length scale introduced in the polar continuum regularizes the incremental boundary value problem and allows the numerical simulation to be continued until a clear collapse mechanism is achieved. The issue of grain size effect is also discussed. Copyright

The water vapour self-continuum absorption in the infrared atmospheric windows: new laser measurements near 3.3 and 2.0 µm

NASA Astrophysics Data System (ADS)

Lechevallier, Loic; Vasilchenko, Semen; Grilli, Roberto; Mondelain, Didier; Romanini, Daniele; Campargue, Alain

2018-04-01

The amplitude, the temperature dependence, and the physical origin of the water vapour absorption continuum are a long-standing issue in molecular spectroscopy with direct impact in atmospheric and planetary sciences. In recent years, we have determined the self-continuum absorption of water vapour at different spectral points of the atmospheric windows at 4.0, 2.1, 1.6, and 1.25 µm, by highly sensitive cavity-enhanced laser techniques. These accurate experimental constraints have been used to adjust the last version (3.2) of the semi-empirical MT_CKD model (Mlawer-Tobin_Clough-Kneizys-Davies), which is widely incorporated in atmospheric radiative-transfer codes. In the present work, the self-continuum cross-sections, CS, are newly determined at 3.3 µm (3007 cm-1) and 2.0 µm (5000 cm-1) by optical-feedback-cavity enhanced absorption spectroscopy (OFCEAS) and cavity ring-down spectroscopy (CRDS), respectively. These new data allow extending the spectral coverage of the 4.0 and 2.1 µm windows, respectively, and testing the recently released 3.2 version of the MT_CKD continuum. By considering high temperature literature data together with our data, the temperature dependence of the self-continuum is also obtained.