Packing optimization for automated generation of complex system's initial configurations for molecular dynamics and docking.

PubMed

Martínez, José Mario; Martínez, Leandro

2003-05-01

Molecular Dynamics is a powerful methodology for the comprehension at molecular level of many chemical and biochemical systems. The theories and techniques developed for structural and thermodynamic analyses are well established, and many software packages are available. However, designing starting configurations for dynamics can be cumbersome. Easily generated regular lattices can be used when simple liquids or mixtures are studied. However, for complex mixtures, polymer solutions or solid adsorbed liquids (for example) this approach is inefficient, and it turns out to be very hard to obtain an adequate coordinate file. In this article, the problem of obtaining an adequate initial configuration is treated as a "packing" problem and solved by an optimization procedure. The initial configuration is chosen in such a way that the minimum distance between atoms of different molecules is greater than a fixed tolerance. The optimization uses a well-known algorithm for box-constrained minimization. Applications are given for biomolecule solvation, many-component mixtures, and interfaces. This approach can reduce the work of designing starting configurations from days or weeks to few minutes or hours, in an automated fashion. Packing optimization is also shown to be a powerful methodology for space search in docking of small ligands to proteins. This is demonstrated by docking of the thyroid hormone to its nuclear receptor. Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 819-825, 2003

Molecular Modeling of Three Phase Contact for Static and Dynamic Contact Angle Phenomena

NASA Astrophysics Data System (ADS)

Malani, Ateeque; Amat, Miguel; Raghavanpillai, Anilkumar; Wysong, Ernest; Rutledge, Gregory

2012-02-01

Interfacial phenomena arise in a number of industrially important situations, such as repellency of liquids on surfaces, condensation, etc. In designing materials for such applications, the key component is their wetting behavior, which is characterized by three-phase static and dynamic contact angle phenomena. Molecular modeling has the potential to provide basic insight into the detailed picture of the three-phase contact line resolved on the sub-nanometer scale which is essential for the success of these materials. We have proposed a computational strategy to study three-phase contact phenomena, where buoyancy of a solid rod or particle is studied in a planar liquid film. The contact angle is readily evaluated by measuring the position of solid and liquid interfaces. As proof of concept, the methodology has been validated extensively using a simple Lennard-Jones (LJ) fluid in contact with an LJ surface. In the dynamic contact angle analysis, the evolution of contact angle as a function of force applied to the rod or particle is characterized by the pinning and slipping of the three phase contact line. Ultimately, complete wetting or de-wetting is observed, allowing molecular level characterization of the contact angle hysteresis.

Explosion/Blast Dynamics for Constellation Launch Vehicles Assessment

NASA Technical Reports Server (NTRS)

Baer, Mel; Crawford, Dave; Hickox, Charles; Kipp, Marlin; Hertel, Gene; Morgan, Hal; Ratzel, Arthur; Cragg, Clinton H.

2009-01-01

An assessment methodology is developed to guide quantitative predictions of adverse physical environments and the subsequent effects on the Ares-1 crew launch vehicle associated with the loss of containment of cryogenic liquid propellants from the upper stage during ascent. Development of the methodology is led by a team at Sandia National Laboratories (SNL) with guidance and support from a number of National Aeronautics and Space Administration (NASA) personnel. The methodology is based on the current Ares-1 design and feasible accident scenarios. These scenarios address containment failure from debris impact or structural response to pressure or blast loading from an external source. Once containment is breached, the envisioned assessment methodology includes predictions for the sequence of physical processes stemming from cryogenic tank failure. The investigative techniques, analysis paths, and numerical simulations that comprise the proposed methodology are summarized and appropriate simulation software is identified in this report.

Dynamics of water droplets detached from porous surfaces of relevance to PEM fuel cells.

PubMed

Theodorakakos, A; Ous, T; Gavaises, M; Nouri, J M; Nikolopoulos, N; Yanagihara, H

2006-08-15

The detachment of liquid droplets from porous material surfaces used with proton exchange membrane (PEM) fuel cells under the influence of a cross-flowing air is investigated computationally and experimentally. CCD images taken on a purpose-built transparent fuel cell have revealed that the water produced within the PEM is forming droplets on the surface of the gas-diffusion layer. These droplets are swept away if the velocity of the flowing air is above a critical value for a given droplet size. Static and dynamic contact angle measurements for three different carbon gas-diffusion layer materials obtained inside a transparent air-channel test model have been used as input to the numerical model; the latter is based on a Navier-Stokes equations flow solver incorporating the volume of fluid (VOF) two-phase flow methodology. Variable contact angle values around the gas-liquid-solid contact-line as well as their dynamic change during the droplet shape deformation process, have allowed estimation of the adhesion force between the liquid droplet and the solid surface and successful prediction of the separation line at which droplets loose their contact from the solid surface under the influence of the air stream flowing around them. Parametric studies highlight the relevant importance of various factors affecting the detachment of the liquid droplets from the solid surface.

Investigating Processes of Materials Formation via Liquid Phase and Cryogenic TEM

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

De Yoreo, James J.; Sommerdijk, Nico

2016-06-14

The formation of materials in solutions is a widespread phenomenon in synthetic, biological and geochemical systems, occurring through dynamic processes of nucleation, self-assembly, crystal growth, and coarsening. The recent advent of liquid phase TEM and advances in cryogenic TEM are transforming our understanding of these phenomena by providing new insights into the underlying physical and chemical mechanisms. The techniques have been applied to metallic and semiconductor nanoparticles, geochemical and biological minerals, electrochemical systems, macromolecular complexes, and selfassembling systems, both organic and inorganic. New instrumentation and methodologies currently on the horizon promise new opportunities for advancing the science of materials synthesis.

On the equilibrium contact angle of sessile liquid drops from molecular dynamics simulations.

PubMed

Ravipati, Srikanth; Aymard, Benjamin; Kalliadasis, Serafim; Galindo, Amparo

2018-04-28

We present a new methodology to estimate the contact angles of sessile drops from molecular simulations by using the Gaussian convolution method of Willard and Chandler [J. Phys. Chem. B 114, 1954-1958 (2010)] to calculate the coarse-grained density from atomic coordinates. The iso-density contour with average coarse-grained density value equal to half of the bulk liquid density is identified as the average liquid-vapor (LV) interface. Angles between the unit normal vectors to the average LV interface and unit normal vector to the solid surface, as a function of the distance normal to the solid surface, are calculated. The cosines of these angles are extrapolated to the three-phase contact line to estimate the sessile drop contact angle. The proposed methodology, which is relatively easy to implement, is systematically applied to three systems: (i) a Lennard-Jones (LJ) drop on a featureless LJ 9-3 surface; (ii) an SPC/E water drop on a featureless LJ 9-3 surface; and (iii) an SPC/E water drop on a graphite surface. The sessile drop contact angles estimated with our methodology for the first two systems are shown to be in good agreement with the angles predicted from Young's equation. The interfacial tensions required for this equation are computed by employing the test-area perturbation method for the corresponding planar interfaces. Our findings suggest that the widely adopted spherical-cap approximation should be used with caution, as it could take a long time for a sessile drop to relax to a spherical shape, of the order of 100 ns, especially for water molecules initiated in a lattice configuration on a solid surface. But even though a water drop can take a long time to reach the spherical shape, we find that the contact angle is well established much faster and the drop evolves toward the spherical shape following a constant-contact-angle relaxation dynamics. Making use of this observation, our methodology allows a good estimation of the sessile drop contact angle values even for moderate system sizes (with, e.g., 4000 molecules), without the need for long simulation times to reach the spherical shape.

On the equilibrium contact angle of sessile liquid drops from molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Ravipati, Srikanth; Aymard, Benjamin; Kalliadasis, Serafim; Galindo, Amparo

2018-04-01

We present a new methodology to estimate the contact angles of sessile drops from molecular simulations by using the Gaussian convolution method of Willard and Chandler [J. Phys. Chem. B 114, 1954-1958 (2010)] to calculate the coarse-grained density from atomic coordinates. The iso-density contour with average coarse-grained density value equal to half of the bulk liquid density is identified as the average liquid-vapor (LV) interface. Angles between the unit normal vectors to the average LV interface and unit normal vector to the solid surface, as a function of the distance normal to the solid surface, are calculated. The cosines of these angles are extrapolated to the three-phase contact line to estimate the sessile drop contact angle. The proposed methodology, which is relatively easy to implement, is systematically applied to three systems: (i) a Lennard-Jones (LJ) drop on a featureless LJ 9-3 surface; (ii) an SPC/E water drop on a featureless LJ 9-3 surface; and (iii) an SPC/E water drop on a graphite surface. The sessile drop contact angles estimated with our methodology for the first two systems are shown to be in good agreement with the angles predicted from Young's equation. The interfacial tensions required for this equation are computed by employing the test-area perturbation method for the corresponding planar interfaces. Our findings suggest that the widely adopted spherical-cap approximation should be used with caution, as it could take a long time for a sessile drop to relax to a spherical shape, of the order of 100 ns, especially for water molecules initiated in a lattice configuration on a solid surface. But even though a water drop can take a long time to reach the spherical shape, we find that the contact angle is well established much faster and the drop evolves toward the spherical shape following a constant-contact-angle relaxation dynamics. Making use of this observation, our methodology allows a good estimation of the sessile drop contact angle values even for moderate system sizes (with, e.g., 4000 molecules), without the need for long simulation times to reach the spherical shape.

Magnetic properties and core electron binding energies of liquid water

NASA Astrophysics Data System (ADS)

Galamba, N.; Cabral, Benedito J. C.

2018-01-01

The magnetic properties and the core and inner valence electron binding energies of liquid water are investigated. The adopted methodology relies on the combination of molecular dynamics and electronic structure calculations. Born-Oppenheimer molecular dynamics with the Becke and Lee-Yang-Parr functionals for exchange and correlation, respectively, and includes an empirical correction (BLYP-D3) functional and classical molecular dynamics with the TIP4P/2005-F model were carried out. The Keal-Tozer functional was applied for predicting magnetic shielding and spin-spin coupling constants. Core and inner valence electron binding energies in liquid water were calculated with symmetry adapted cluster-configuration interaction. The relationship between the magnetic shielding constant σ(17O), the role played by the oxygen atom as a proton acceptor and donor, and the tetrahedral organisation of liquid water are investigated. The results indicate that the deshielding of the oxygen atom in water is very dependent on the order parameter (q) describing the tetrahedral organisation of the hydrogen bond network. The strong sensitivity of magnetic properties on changes of the electronic density in the nuclei environment is illustrated by a correlation between σ(17O) and the energy gap between the 1a1[O1s] (core) and the 2a1 (inner valence) orbitals of water. Although several studies discussed the eventual connection between magnetic properties and core electron binding energies, such a correlation could not be clearly established. Here, we demonstrate that for liquid water this correlation exists although involving the gap between electron binding energies of core and inner valence orbitals.

Transferable Coarse-Grained Models for Ionic Liquids.

PubMed

Wang, Yanting; Feng, Shulu; Voth, Gregory A

2009-04-14

The effective force coarse-graining (EF-CG) method was applied to the imidazolium-based nitrate ionic liquids with various alkyl side-chain lengths. The nonbonded EF-CG forces for the ionic liquid with a short side chain were extended to generate the nonbonded forces for the ionic liquids with longer side chains. The EF-CG force fields for the ionic liquids exhibit very good transferability between different systems at various temperatures and are suitable for investigating the mesoscopic structural properties of this class of ionic liquids. The good additivity and ease of manipulation of the EF-CG force fields can allow for an inverse design methodology of ionic liquids at the coarse-grained level. With the EF-CG force field, the molecular dynamics (MD) simulation at a very large scale has been performed to check the significance of finite size effects on the structural properties. From these MD simulation results, it can be concluded that the finite size effect on the phenomenon of ionic liquid spatial heterogeneity (Wang, Y.; Voth, G. A. J. Am. Chem. Soc. 2005, 127, 12192) is small and that this phenomenon is indeed a nanostructural behavior which leads to the experimentally observed mesoscopic heterogeneous structure of ionic liquids.

Molecular dynamics analysis of the influence of Coulomb and van der Waals interactions on the work of adhesion at the solid-liquid interface

NASA Astrophysics Data System (ADS)

Surblys, Donatas; Leroy, Frédéric; Yamaguchi, Yasutaka; Müller-Plathe, Florian

2018-04-01

We investigated the solid-liquid work of adhesion of water on a model silica surface by molecular dynamics simulations, where a methodology previously developed to determine the work of adhesion through thermodynamic integration was extended to a system with long-range electrostatic interactions between solid and liquid. In agreement with previous studies, the work of adhesion increased when the magnitude of the surface polarity was increased. On the other hand, we found that when comparing two systems with and without solid-liquid electrostatic interactions, which were set to have approximately the same total solid-liquid interfacial energy, former had a significantly smaller work of adhesion and a broader distribution in the interfacial energies, which has not been previously reported in detail. This was explained by the entropy contribution to the adhesion free energy; i.e., the former with a broader energy distribution had a larger interfacial entropy than the latter. While the entropy contribution to the work of adhesion has already been known, as a work of adhesion itself is free energy, these results indicate that, contrary to common belief, wetting behavior such as the contact angle is not only governed by the interfacial energy but also significantly affected by the interfacial entropy. Finally, a new interpretation of interfacial entropy in the context of solid-liquid energy variance was offered, from which a fast way to qualitatively estimate the work of adhesion was also presented.

a Marker-Based Eulerian-Lagrangian Method for Multiphase Flow with Supersonic Combustion Applications

NASA Astrophysics Data System (ADS)

Fan, Xiaofeng; Wang, Jiangfeng

2016-06-01

The atomization of liquid fuel is a kind of intricate dynamic process from continuous phase to discrete phase. Procedures of fuel spray in supersonic flow are modeled with an Eulerian-Lagrangian computational fluid dynamics methodology. The method combines two distinct techniques and develops an integrated numerical simulation method to simulate the atomization processes. The traditional finite volume method based on stationary (Eulerian) Cartesian grid is used to resolve the flow field, and multi-component Navier-Stokes equations are adopted in present work, with accounting for the mass exchange and heat transfer occupied by vaporization process. The marker-based moving (Lagrangian) grid is utilized to depict the behavior of atomized liquid sprays injected into a gaseous environment, and discrete droplet model 13 is adopted. To verify the current approach, the proposed method is applied to simulate processes of liquid atomization in supersonic cross flow. Three classic breakup models, TAB model, wave model and K-H/R-T hybrid model, are discussed. The numerical results are compared with multiple perspectives quantitatively, including spray penetration height and droplet size distribution. In addition, the complex flow field structures induced by the presence of liquid spray are illustrated and discussed. It is validated that the maker-based Eulerian-Lagrangian method is effective and reliable.

Dynamic Fluid in a Porous Transducer-Based Angular Accelerometer

PubMed Central

Cheng, Siyuan; Fu, Mengyin; Wang, Meiling; Ming, Li; Fu, Huijin; Wang, Tonglei

2017-01-01

This paper presents a theoretical model of the dynamics of liquid flow in an angular accelerometer comprising a porous transducer in a circular tube of liquid. Wave speed and dynamic permeability of the transducer are considered to describe the relation between angular acceleration and the differential pressure on the transducer. The permeability and streaming potential coupling coefficient of the transducer are determined in the experiments, and special prototypes are utilized to validate the theoretical model in both the frequency and time domains. The model is applied to analyze the influence of structural parameters on the frequency response and the transient response of the fluidic system. It is shown that the radius of the circular tube and the wave speed affect the low frequency gain, as well as the bandwidth of the sensor. The hydrodynamic resistance of the transducer and the cross-section radius of the circular tube can be used to control the transient performance. The proposed model provides the basic techniques to achieve the optimization of the angular accelerometer together with the methodology to control the wave speed and the hydrodynamic resistance of the transducer. PMID:28230793

Experimental Determination of the Dynamic Hydraulic Transfer Function for the J-2X Oxidizer Turbopump. Part One; Methodology

NASA Technical Reports Server (NTRS)

Zoladz, Tom; Patel, Sandeep; Lee, Erik; Karon, Dave

2011-01-01

An advanced methodology for extracting the hydraulic dynamic pump transfer matrix (Yp) for a cavitating liquid rocket engine turbopump inducer+impeller has been developed. The transfer function is required for integrated vehicle pogo stability analysis as well as optimization of local inducer pumping stability. Laboratory pulsed subscale waterflow test of the J-2X oxygen turbo pump is introduced and our new extraction method applied to the data collected. From accurate measures of pump inlet and discharge perturbational mass flows and pressures, and one-dimensional flow models that represents complete waterflow loop physics, we are able to derive Yp and hence extract the characteristic pump parameters: compliance, pump gain, impedance, mass flow gain. Detailed modeling is necessary to accurately translate instrument plane measurements to the pump inlet and discharge and extract Yp. We present the MSFC Dynamic Lump Parameter Fluid Model Framework and describe critical dynamic component details. We report on fit minimization techniques, cost (fitness) function derivation, and resulting model fits to our experimental data are presented. Comparisons are made to alternate techniques for spatially translating measurement stations to actual pump inlet and discharge.

System Dynamic Model for the Accumulation of Renewable Electricity using Power-to-Gas and Power-to-Liquid Concepts

NASA Astrophysics Data System (ADS)

Blumberga, Andra; Timma, Lelde; Blumberga, Dagnija

2015-12-01

When the renewable energy is used, the challenge is match the supply of intermittent energy with the demand for energy therefore the energy storage solutions should be used. This paper is dedicated to hydrogen accumulation from wind sources. The case study investigates the conceptual system that uses intermitted renewable energy resources to produce hydrogen (power-to-gas concept) and fuel (power-to-liquid concept). For this specific case study hydrogen is produced from surplus electricity generated by wind power plant trough electrolysis process and fuel is obtained by upgrading biogas to biomethane using hydrogen. System dynamic model is created for this conceptual system. The developed system dynamics model has been used to simulate 2 different scenarios. The results show that in both scenarios the point at which the all electricity needs of Latvia are covered is obtained. Moreover, the methodology of system dynamics used in this paper is white-box model that allows to apply the developed model to other case studies and/or to modify model based on the newest data. The developed model can be used for both scientific research and policy makers to better understand the dynamic relation within the system and the response of system to changes in both internal and external factors.

Numerical study of drop spreading on a flat surface

NASA Astrophysics Data System (ADS)

Wang, Sheng; Desjardins, Olivier

2017-11-01

In this talk, we perform a numerical study of a droplet on a flat surface with special emphasis on capturing the spreading dynamics. The computational methodology employed is tailored for simulating large-scale two-phase flows within complex geometries. It combines a conservative level-set method to capture the liquid-gas interface, a conservative immersed boundary method to represent the solid-fluid interface, and a sub-grid curvature model at the triple-point to implicitly impose the contact angle of the liquid-gas interface. The performance of the approach is assessed in the inertial droplet spreading regime, the viscous spreading regime of high viscosity drops, and with the capillary oscillation of low viscosity droplets.

Comparison of two microextraction methods based on solidification of floating organic droplet for the determination of multiclass analytes in river water samples by liquid chromatography tandem mass spectrometry using Central Composite Design.

PubMed

Asati, Ankita; Satyanarayana, G N V; Patel, Devendra K

2017-09-01

Two low density organic solvents based liquid-liquid microextraction methods, namely Vortex assisted liquid-liquid microextraction based on solidification of floating organic droplet (VALLME-SFO) and Dispersive liquid-liquid microextraction based on solidification of floating organic droplet(DLLME-SFO) have been compared for the determination of multiclass analytes (pesticides, plasticizers, pharmaceuticals and personal care products) in river water samples by using liquid chromatography tandem mass spectrometry (LC-MS/MS). The effect of various experimental parameters on the efficiency of the two methods and their optimum values were studied with the aid of Central Composite Design (CCD) and Response Surface Methodology(RSM). Under optimal conditions, VALLME-SFO was validated in terms of limit of detection, limit of quantification, dynamic linearity range, determination of coefficient, enrichment factor and extraction recovery for which the respective values were (0.011-0.219ngmL -1 ), (0.035-0.723ngmL -1 ), (0.050-0.500ngmL -1 ), (R 2 =0.992-0.999), (40-56), (80-106%). However, when the DLLME-SFO method was validated under optimal conditions, the range of values of limit of detection, limit of quantification, dynamic linearity range, determination of coefficient, enrichment factor and extraction recovery were (0.025-0.377ngmL -1 ), (0.083-1.256ngmL -1 ), (0.100-1.000ngmL -1 ), (R 2 =0.990-0.999), (35-49), (69-98%) respectively. Interday and intraday precisions were calculated as percent relative standard deviation (%RSD) and the values were ≤15% for VALLME-SFO and DLLME-SFO methods. Both methods were successfully applied for determining multiclass analytes in river water samples. Copyright © 2017 Elsevier B.V. All rights reserved.

77 FR 77160 - Self-Regulatory Organizations; Chicago Mercantile Exchange Inc.; Notice of Filing of Proposed...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-12-31

... Liquidity Factor of CME's CDS Margin Methodology December 21, 2012. Pursuant to Section 19(b)(1) of the.... * * * * * CME CDS Liquidity Margin Factor Calculation Methodology The Liquidity Factor will be calculated as the... Liquidity Factor using the current Gross Notional Function with the following modifications: (1) the...

Effect of several variables in the polymer toys additive migration to saliva.

PubMed

Noguerol-Cal, R; López-Vilariño, J M; González-Rodríguez, M V; Barral-Losada, L

2011-09-30

Capacity to migrate of a representative group of polymeric additives, dyes, antioxidants, hindered amine light stabilizers (HALS) or antistatics, from plastic toys to saliva was analyzed to protect children in their habits of sucking and biting. Most of target additives appear no-regulated in toys normative but adverse effects on human health of some of them have been demonstrated and their presence in others commercial articles normative has been included. In order to offer an effective and easy tool to perform these controls, migration tests by dynamic and static contact, followed by a preconcentration step by liquid-liquid extraction (LLE) and ultra performance liquid chromatographic analysis with ultraviolet-visible and evaporative light scattering detections (UPLC-UV/Vis-ELSD) have been optimized to evaluate the migrated amounts of the additives in saliva simulant. The detection limits of the migration methodologies were ranged from 8.68 × 10(-2) to 1.30 × 10(-3)mg migrated (L simulant)(-1). Influence of several variables on this mass transport, as time, temperature and friction, was also analyzed to achieve the most aggressive methodology to protect consumers. Migration of several studied additives, whose presence has been demonstrated in several purchased commercial toys, has been observed. Copyright © 2011 Elsevier B.V. All rights reserved.

Injector Design Tool Improvements: User's manual for FDNS V.4.5

NASA Technical Reports Server (NTRS)

Chen, Yen-Sen; Shang, Huan-Min; Wei, Hong; Liu, Jiwen

1998-01-01

The major emphasis of the current effort is in the development and validation of an efficient parallel machine computational model, based on the FDNS code, to analyze the fluid dynamics of a wide variety of liquid jet configurations for general liquid rocket engine injection system applications. This model includes physical models for droplet atomization, breakup/coalescence, evaporation, turbulence mixing and gas-phase combustion. Benchmark validation cases for liquid rocket engine chamber combustion conditions will be performed for model validation purpose. Test cases may include shear coaxial, swirl coaxial and impinging injection systems with combinations LOXIH2 or LOXISP-1 propellant injector elements used in rocket engine designs. As a final goal of this project, a well tested parallel CFD performance methodology together with a user's operation description in a final technical report will be reported at the end of the proposed research effort.

Emissions Prediction and Measurement for Liquid-Fueled TVC Combustor with and without Water Injection

NASA Technical Reports Server (NTRS)

Brankovic, A.; Ryder, R. C., Jr.; Hendricks, R. C.; Liu, N.-S.; Shouse, D. T.; Roquemore, W. M.

2005-01-01

An investigation is performed to evaluate the performance of a computational fluid dynamics (CFD) tool for the prediction of the reacting flow in a liquid-fueled combustor that uses water injection for control of pollutant emissions. The experiment consists of a multisector, liquid-fueled combustor rig operated at different inlet pressures and temperatures, and over a range of fuel/air and water/fuel ratios. Fuel can be injected directly into the main combustion airstream and into the cavities. Test rig performance is characterized by combustor exit quantities such as temperature and emissions measurements using rakes and overall pressure drop from upstream plenum to combustor exit. Visualization of the flame is performed using gray scale and color still photographs and high-frame-rate videos. CFD simulations are performed utilizing a methodology that includes computer-aided design (CAD) solid modeling of the geometry, parallel processing over networked computers, and graphical and quantitative post-processing. Physical models include liquid fuel droplet dynamics and evaporation, with combustion modeled using a hybrid finite-rate chemistry model developed for Jet-A fuel. CFD and experimental results are compared for cases with cavity-only fueling, while numerical studies of cavity and main fueling was also performed. Predicted and measured trends in combustor exit temperature, CO and NOx are in general agreement at the different water/fuel loading rates, although quantitative differences exist between the predictions and measurements.

Structure, thermodynamic and transport properties of imidazolium-based bis(trifluoromethylsulfonyl)imide ionic liquids from molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Androulaki, Eleni; Vergadou, Niki; Ramos, Javier; Economou, Ioannis G.

2012-06-01

Molecular dynamics (MD) simulations have been performed in order to investigate the properties of [C n mim+][Tf2N-] (n = 4, 8, 12) ionic liquids (ILs) in a wide temperature range (298.15-498.15 K) and at atmospheric pressure (1 bar). A previously developed methodology for the calculation of the charge distribution that incorporates ab initio quantum mechanical calculations based on density functional theory (DFT) was used to calculate the partial charges for the classical molecular simulations. The wide range of time scales that characterize the segmental dynamics of these ILs, especially at low temperatures, required very long MD simulations, on the order of several tens of nanoseconds, to calculate the thermodynamic (density, thermal expansion, isothermal compressibility), structural (radial distribution functions between the centers of mass of ions and between individual sites, radial-angular distribution functions) and dynamic (relaxation times of the reorientation of the bonds and the torsion angles, self-diffusion coefficients, shear viscosity) properties. The influence of the temperature and the cation's alkyl chain length on the above-mentioned properties was thoroughly investigated. The calculated thermodynamic (primary and derivative) and structural properties are in good agreement with the experimental data, while the extremely sluggish dynamics of the ILs under study renders the calculation of their transport properties a very complicated and challenging task, especially at low temperatures.

Mesoscopic Simulations of Crosslinked Polymer Networks

NASA Astrophysics Data System (ADS)

Megariotis, Grigorios; Vogiatzis, Georgios G.; Schneider, Ludwig; Müller, Marcus; Theodorou, Doros N.

2016-08-01

A new methodology and the corresponding C++ code for mesoscopic simulations of elastomers are presented. The test system, crosslinked ds-1’4-polyisoprene’ is simulated with a Brownian Dynamics/kinetic Monte Carlo algorithm as a dense liquid of soft, coarse-grained beads, each representing 5-10 Kuhn segments. From the thermodynamic point of view, the system is described by a Helmholtz free-energy containing contributions from entropic springs between successive beads along a chain, slip-springs representing entanglements between beads on different chains, and non-bonded interactions. The methodology is employed for the calculation of the stress relaxation function from simulations of several microseconds at equilibrium, as well as for the prediction of stress-strain curves of crosslinked polymer networks under deformation.

Dynamic Contact Angle at the Nanoscale: A Unified View.

PubMed

Lukyanov, Alex V; Likhtman, Alexei E

2016-06-28

Generation of a dynamic contact angle in the course of wetting is a fundamental phenomenon of nature. Dynamic wetting processes have a direct impact on flows at the nanoscale, and therefore, understanding them is exceptionally important to emerging technologies. Here, we reveal the microscopic mechanism of dynamic contact angle generation. It has been demonstrated using large-scale molecular dynamics simulations of bead-spring model fluids that the main cause of local contact angle variations is the distribution of microscopic force acting at the contact line region. We were able to retrieve this elusive force with high accuracy. It has been directly established that the force distribution can be solely predicted on the basis of a general friction law for liquid flow at solid surfaces by Thompson and Troian. The relationship with the friction law provides both an explanation of the phenomenon of dynamic contact angle and a methodology for future predictions. The mechanism is intrinsically microscopic, universal, and irreducible and is applicable to a wide range of problems associated with wetting phenomena.

78 FR 25116 - Self-Regulatory Organizations; Chicago Mercantile Exchange Inc.; Notice of Filing of Proposed...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-04-29

... Liquidity Factor of CME's CDS Margin Methodology April 23, 2013. Pursuant to Section 19(b)(1) of the... additions; bracketed text indicates deletions. * * * * * CME CDS Liquidity Margin Factor Calculation Methodology The Liquidity Factor will be calculated as the sum of two components: (1) A concentration charge...

Electronic properties of semiconductor-water interfaces: Predictions from ab-initio molecular dynamics and many-body perturbation theory

NASA Astrophysics Data System (ADS)

Pham, Tuan Anh

2015-03-01

Photoelectrochemical cells offer a promising avenue for hydrogen production from water and sunlight. The efficiency of these devices depends on the electronic structure of the interface between the photoelectrode and liquid water, including the alignment between the semiconductor band edges and the water redox potential. In this talk, we will present the results of first principles calculations of semiconductor-water interfaces that are obtained with a combination of density functional theory (DFT)-based molecular dynamics simulations and many-body perturbation theory (MBPT). First, we will discuss the development of an MBPT approach that is aimed at improving the efficiency and accuracy of existing methodologies while still being applicable to complex heterogeneous interfaces consisting of hundreds of atoms. We will then present studies of the electronic structure of liquid water and aqueous solutions using MBPT, which represent an essential step in establishing a quantitative framework for computing the energy alignment at semiconductor-water interfaces. Finally, using a combination of DFT-based molecular dynamics simulations and MBPT, we will describe the relationship between interfacial structure, electronic properties of semiconductors and their reactivity in aqueous solutions through a number of examples, including functionalized Si surfaces and GaP/InP surfaces in contact with liquid water. T.A.P was supported by the U.S. Department of Energy at the Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and by the Lawrence Fellowship Program.

Organotin speciation in environmental matrices by automated on-line hydride generation-programmed temperature vaporization-capillary gas chromatography-mass spectrometry detection.

PubMed

Serra, H; Nogueira, J M F

2005-11-11

In the present contribution, a new automated on-line hydride generation methodology was developed for dibutyltin and tributyltin speciation at the trace level, using a programmable temperature-vaporizing inlet followed by capillary gas chromatography coupled to mass spectrometry in the selected ion-monitoring mode acquisition (PTV-GC/MS(SIM)). The methodology involves a sequence defined by two running methods, the first one configured for hydride generation with sodium tetrahydroborate as derivatising agent and the second configured for speciation purposes, using a conventional autosampler and data acquisition controlled by the instrument's software. From the method-development experiments, it had been established that injector configuration has a great effect on the speciation of the actual methodology, particularly, the initial inlet temperature (-20 degrees C; He: 150 ml/min), injection volume (2 microl) and solvent characteristics using the solvent venting mode. Under optimized conditions, a remarkable instrumental performance including very good precision (RSD < 4%), excellent linear dynamic range (up to 50 microg/ml) and limits of detection of 0.12 microg/ml and 9 ng/ml, were obtained for dibutyltin and tributyltin, respectively. The feasibility of the present methodology was validated through assays upon in-house spiked water (2 ng/ml) and a certified reference sediment matrix (Community Bureau of Reference, CRM 462, Nr. 330 dibutyltin: 68+/-12 ng/g; tributyltin: 54+/-15 ng/g on dry mass basis), using liquid-liquid extraction (LLE) and solid-phase extraction (SPE) sample enrichment and multiple injections (2 x 5 microl) for sensitivity enhancement. The methodology evidenced high reproducibility, is easy to work-up, sensitive and showed to be a suitable alternative to replace the currently dedicated analytical systems for organotin speciation in environmental matrices at the trace level.

Experimental investigation of bioethanol liquid phase dehydration using natural clinoptilolite.

PubMed

Karimi, Samira; Ghobadian, Barat; Omidkhah, Mohammad-Reza; Towfighi, Jafar; Tavakkoli Yaraki, Mohammad

2016-05-01

An experimental study of bioethanol adsorption on natural Iranian clinoptilolite was carried out. Dynamic breakthrough curves were used to investigate the best adsorption conditions in bioethanol liquid phase. A laboratory setup was designed and fabricated for this purpose. In order to find the best operating conditions, the effect of liquid pressure, temperature and flow rate on breakthrough curves and consequently, maximum ethanol uptake by adsorbent were studied. The effects of different variables on final bioethanol concentration were investigated using Response Surface Methodology (RSM). The results showed that by working at optimum condition, feed with 96% (v/v) initial ethanol concentration could be purified up to 99.9% (v/v). In addition, the process was modeled using Box-Behnken model and optimum operational conditions to reach 99.9% for final ethanol concentration were found equal to 10.7 °C, 4.9 bar and 8 mL/min for liquid temperature, pressure and flow rate, respectively. Therefore, the selected natural Iranian clinoptilolite was found to be a promising adsorbent material for bioethanol dehydration process.

Experimental investigation of bioethanol liquid phase dehydration using natural clinoptilolite

PubMed Central

Karimi, Samira; Ghobadian, Barat; Omidkhah, Mohammad-Reza; Towfighi, Jafar; Tavakkoli Yaraki, Mohammad

2016-01-01

An experimental study of bioethanol adsorption on natural Iranian clinoptilolite was carried out. Dynamic breakthrough curves were used to investigate the best adsorption conditions in bioethanol liquid phase. A laboratory setup was designed and fabricated for this purpose. In order to find the best operating conditions, the effect of liquid pressure, temperature and flow rate on breakthrough curves and consequently, maximum ethanol uptake by adsorbent were studied. The effects of different variables on final bioethanol concentration were investigated using Response Surface Methodology (RSM). The results showed that by working at optimum condition, feed with 96% (v/v) initial ethanol concentration could be purified up to 99.9% (v/v). In addition, the process was modeled using Box–Behnken model and optimum operational conditions to reach 99.9% for final ethanol concentration were found equal to 10.7 °C, 4.9 bar and 8 mL/min for liquid temperature, pressure and flow rate, respectively. Therefore, the selected natural Iranian clinoptilolite was found to be a promising adsorbent material for bioethanol dehydration process. PMID:27222748

What Can Interfacial Water Molecules Tell Us About Solute Structure?

NASA Astrophysics Data System (ADS)

Willard, Adam

The molecular structure of bulk liquid water reflects a molecular tendency to engage in tetrahedrally coordinated hydrogen bonding. At a solute interface waters preferred three-dimensional hydrogen bonding network must conform to a locally anisotropy interfacial environment. Interfacial water molecules adopt configurations that balance water-solute and water-water interactions. The arrangements of interfacial water molecules, therefore encode information about the effective solute-water interactions. This solute-specific information is difficult to extract, however, because interfacial structure also reflects waters collective response to an anisotropic hydrogen bonding environment. Here I present a methodology for characterizing the molecular-level structure of liquid water interface from simulation data. This method can be used to explore waters static and/or dynamic response to a wide range of chemically and topologically heterogeneous solutes such as proteins.

Importance of curvature evaluation scale for predictive simulations of dynamic gas-liquid interfaces

NASA Astrophysics Data System (ADS)

Owkes, Mark; Cauble, Eric; Senecal, Jacob; Currie, Robert A.

2018-07-01

The effect of the scale used to compute the interfacial curvature on the prediction of dynamic gas-liquid interfaces is investigated. A new interface curvature calculation methodology referred to herein as the Adjustable Curvature Evaluation Scale (ACES) is proposed. ACES leverages a weighted least squares regression to fit a polynomial through points computed on the volume-of-fluid representation of the gas-liquid interface. The interface curvature is evaluated from this polynomial. Varying the least squares weight with distance from the location where the curvature is being computed, adjusts the scale the curvature is evaluated on. ACES is verified using canonical static test cases and compared against second- and fourth-order height function methods. Simulations of dynamic interfaces, including a standing wave and oscillating droplet, are performed to assess the impact of the curvature evaluation scale for predicting interface motions. ACES and the height function methods are combined with two different unsplit geometric volume-of-fluid (VoF) schemes that define the interface on meshes with different levels of refinement. We find that the results depend significantly on curvature evaluation scale. Particularly, the ACES scheme with a properly chosen weight function is accurate, but fails when the scale is too small or large. Surprisingly, the second-order height function method is more accurate than the fourth-order variant for the dynamic tests even though the fourth-order method performs better for static interfaces. Comparing the curvature evaluation scale of the second- and fourth-order height function methods, we find the second-order method is closer to the optimum scale identified with ACES. This result suggests that the curvature scale is driving the accuracy of the dynamics. This work highlights the importance of studying numerical methods with realistic (dynamic) test cases and that the interactions of the various discretizations is as important as the accuracy of one part of the discretization.

77 FR 48192 - Self-Regulatory Organizations; Chicago Mercantile Exchange, Inc.; Notice of Filing of Proposed...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-08-13

... Liquidity Factor of Its Credit Default Swap Margin Methodology August 7, 2012. Pursuant to Section 19(b)(1... model. The liquidity margin component of the CME CDS margin model is designed to capture the risk... CDS Clearing Member. The current methodology for the liquidity factor is a function of a portfolio's...

Aromatherapy: composition of the gaseous phase at equilibrium with liquid bergamot essential oil.

PubMed

Leggio, Antonella; Leotta, Vanessa; Belsito, Emilia Lucia; Di Gioia, Maria Luisa; Romio, Emanuela; Santoro, Ilaria; Taverna, Domenico; Sindona, Giovanni; Liguori, Angelo

2017-11-02

This work compares the composition at different temperatures of gaseous phase of bergamot essential oil at equilibrium with the liquid phase. A new GC-MS methodology to determine quantitatively the volatile aroma compounds was developed. The adopted methodology involved the direct injection of headspace gas into injection port of GC-MS system and of known amounts of the corresponding authentic volatile compounds. The methodology was validated. This study showed that gaseous phase composition is different from that of the liquid phase at equilibrium with it.

A molecular dynamics simulation study of dynamic process and mesoscopic structure in liquid mixture systems

NASA Astrophysics Data System (ADS)

Yang, Peng

The focus of this dissertation is the Molecular Dynamics (MD) simulation study of two different systems. In thefirst system, we study the dynamic process of graphene exfoliation, particularly graphene dispersion using ionic surfactants (Chapter 2). In the second system, we investigate the mesoscopic structure of binary solute/ionic liquid (IL) mixtures through the comparison between simulations and corresponding experiments (Chapter 3 and 4). In the graphene exfoliation study, we consider two separation mechanisms: changing the interlayer distance and sliding away the relative distance of two single-layer graphene sheets. By calculating the energy barrier as a function of separation (interlayer or sliding-away) distance and performing sodium dodecyl sulfate (SDS) structure analysis around graphene surface in SDS surfactant/water + bilayer graphene mixture systems, we find that the sliding-away mechanism is the dominant, feasible separation process. In this process, the SDS-graphene interaction gradually replaces the graphene-graphene Van der Waals (VdW) interaction, and decreases the energy barrier until almost zero at critical SDS concentration. In solute/IL study, we investigate nonpolar (CS2) and dipolar (CH 3CN) solute/IL mixture systems. MD simulation shows that at low concentrations, IL is nanosegregated into an ionic network and nonpolar domain. It is also found that CS2 molecules tend to be localized into the nonpolar domain, while CH3CN interacts with nonpolar domain as well as with the charged head groups in the ionic network because of its amphiphilicity. At high concentrations, CH3CN molecules eventually disrupt the nanostructural organization. This dissertation is organized in four chapters: (1) introduction to graphene, ionic liquids and the methodology of MD; (2) MD simulation of graphene exfoliation; (3) Nanostructural organization in acetonitrile/IL mixtures; (4) Nanostructural organization in carbon disulfide/IL mixtures; (5) Conclusions. Results of MD simulations of liquid mixture systems car-ried out in this research explain observed experiments and show the details of nanostructural organizations in small solute molecules/IL mixture. Additionally, the research successfully reveals the correct mechanism of graphene exfoliation process in liquid solution. (This will be summarized in Chapter 5.) The research presented in this dissertation enhances our understanding of the microscopic behaviors in complex liquid systems as well as the theoretical method to explore them.

Dissipative particle dynamics: Systematic parametrization using water-octanol partition coefficients

NASA Astrophysics Data System (ADS)

Anderson, Richard L.; Bray, David J.; Ferrante, Andrea S.; Noro, Massimo G.; Stott, Ian P.; Warren, Patrick B.

2017-09-01

We present a systematic, top-down, thermodynamic parametrization scheme for dissipative particle dynamics (DPD) using water-octanol partition coefficients, supplemented by water-octanol phase equilibria and pure liquid phase density data. We demonstrate the feasibility of computing the required partition coefficients in DPD using brute-force simulation, within an adaptive semi-automatic staged optimization scheme. We test the methodology by fitting to experimental partition coefficient data for twenty one small molecules in five classes comprising alcohols and poly-alcohols, amines, ethers and simple aromatics, and alkanes (i.e., hexane). Finally, we illustrate the transferability of a subset of the determined parameters by calculating the critical micelle concentrations and mean aggregation numbers of selected alkyl ethoxylate surfactants, in good agreement with reported experimental values.

System-level simulation of liquid filling in microfluidic chips.

PubMed

Song, Hongjun; Wang, Yi; Pant, Kapil

2011-06-01

Liquid filling in microfluidic channels is a complex process that depends on a variety of geometric, operating, and material parameters such as microchannel geometry, flow velocity∕pressure, liquid surface tension, and contact angle of channel surface. Accurate analysis of the filling process can provide key insights into the filling time, air bubble trapping, and dead zone formation, and help evaluate trade-offs among the various design parameters and lead to optimal chip design. However, efficient modeling of liquid filling in complex microfluidic networks continues to be a significant challenge. High-fidelity computational methods, such as the volume of fluid method, are prohibitively expensive from a computational standpoint. Analytical models, on the other hand, are primarily applicable to idealized geometries and, hence, are unable to accurately capture chip level behavior of complex microfluidic systems. This paper presents a parametrized dynamic model for the system-level analysis of liquid filling in three-dimensional (3D) microfluidic networks. In our approach, a complex microfluidic network is deconstructed into a set of commonly used components, such as reservoirs, microchannels, and junctions. The components are then assembled according to their spatial layout and operating rationale to achieve a rapid system-level model. A dynamic model based on the transient momentum equation is developed to track the liquid front in the microchannels. The principle of mass conservation at the junction is used to link the fluidic parameters in the microchannels emanating from the junction. Assembly of these component models yields a set of differential and algebraic equations, which upon integration provides temporal information of the liquid filling process, particularly liquid front propagation (i.e., the arrival time). The models are used to simulate the transient liquid filling process in a variety of microfluidic constructs and in a multiplexer, representing a complex microfluidic network. The accuracy (relative error less than 7%) and orders-of-magnitude speedup (30 000X-4 000 000X) of our system-level models are verified by comparison against 3D high-fidelity numerical studies. Our findings clearly establish the utility of our models and simulation methodology for fast, reliable analysis of liquid filling to guide the design optimization of complex microfluidic networks.

Adaptation of the "Dynamic Method" for measuring the specific respiration rate in oxygen transfer systems through diffusion membrane.

PubMed

Pamboukian, Marilena Martins; Pereira, Carlos Augusto; Augusto, Elisabeth de Fatima Pires; Tonso, Aldo

2011-12-01

Monitoring the specific respiration rate (Q(O2)) is a valuable tool to evaluate cell growth and physiology. However, for low Q(O2) values the accuracy may depend on the measurement methodology, as it is the case in animal cell culture. The widely used "Dynamic Method" imposes serious difficulties concerning oxygen transfer cancellation, especially through membrane oxygenation. This paper presents an improved procedure to this method, through an automated control of the gas inlet composition that can minimize the residual oxygen transfer driving force during the Q(O2) measurement phase. The improved technique was applied to animal cell cultivation, particularly three recombinant S2 (Drosophila melanogaster) insect cell lines grown in a membrane aeration bioreactor. The average measurements of the proposed method reached 98% of stationary liquid phase balance method, taken as a reference, compared to 21% when the traditional method was used. Furthermore, this methodology does not require knowledge of the volumetric transfer coefficient k(L)a, which may vary during growth. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Molecular dynamics with rigid bodies: Alternative formulation and assessment of its limitations when employed to simulate liquid water

NASA Astrophysics Data System (ADS)

Silveira, Ana J.; Abreu, Charlles R. A.

2017-09-01

Sets of atoms collectively behaving as rigid bodies are often used in molecular dynamics to model entire molecules or parts thereof. This is a coarse-graining strategy that eliminates degrees of freedom and supposedly admits larger time steps without abandoning the atomistic character of a model. In this paper, we rely on a particular factorization of the rotation matrix to simplify the mechanical formulation of systems containing rigid bodies. We then propose a new derivation for the exact solution of torque-free rotations, which are employed as part of a symplectic numerical integration scheme for rigid-body dynamics. We also review methods for calculating pressure in systems of rigid bodies with pairwise-additive potentials and periodic boundary conditions. Finally, simulations of liquid phases, with special focus on water, are employed to analyze the numerical aspects of the proposed methodology. Our results show that energy drift is avoided for time step sizes up to 5 fs, but only if a proper smoothing is applied to the interatomic potentials. Despite this, the effects of discretization errors are relevant, even for smaller time steps. These errors induce, for instance, a systematic failure of the expected equipartition of kinetic energy between translational and rotational degrees of freedom.

Altering Emulsion Stability with Heterogeneous Surface Wettability

NASA Astrophysics Data System (ADS)

Meng, Qiang; Zhang, Yali; Li, Jiang; Lammertink, Rob G. H.; Chen, Haosheng; Tsai, Peichun Amy

2016-06-01

Emulsions-liquid droplets dispersed in another immiscible liquid-are widely used in a broad spectrum of applications, including food, personal care, agrochemical, and pharmaceutical products. Emulsions are also commonly present in natural crude oil, hampering the production and quality of petroleum fuels. The stability of emulsions plays a crucial role in their applications, but controlling the stability without external driving forces has been proven to be difficult. Here we show how heterogeneous surface wettability can alter the stability and dynamics of oil-in-water emulsions, generated by a co-flow microfluidic device. We designed a useful methodology that can modify a micro-capillary of desired heterogeneous wettability (e.g., alternating hydrophilic and hydrophobic regions) without changing the hydraulic diameter. We subsequently investigated the effects of flow rates and heterogeneous wettability on the emulsion morphology and motion. The experimental data revealed a universal critical timescale of advective emulsions, above which the microfluidic emulsions remain stable and intact, whereas below they become adhesive or inverse. A simple theoretical model based on a force balance can be used to explain this critical transition of emulsion dynamics, depending on the droplet size and the Capillary number-the ratio of viscous to surface effects. These results give insight into how to control the stability and dynamics of emulsions in microfluidics with flow velocity and different wettability.

Development and evaluation of a high-performance liquid chromatography/isotope ratio mass spectrometry methodology for delta13C analyses of amino sugars in soil.

PubMed

Bodé, Samuel; Denef, Karolien; Boeckx, Pascal

2009-08-30

Amino sugars have been used as biomarkers to assess the relative contribution of dead microbial biomass of different functional groups of microorganisms to soil carbon pools. However, little is known about the dynamics of these compounds in soil. The isotopic composition of individual amino sugars can be used as a tool to determine the turnover of these compounds. Methods to determine the delta(13)C of amino sugars using gas chromatography/combustion/isotope ratio mass spectrometry (GC/C/IRMS) have been proposed in literature. However, due to derivatization, the uncertainty on the obtained delta(13)C is too high to be used for natural abundance studies. Therefore, a new high-performance liquid chromatography/isotope ratio mass spectrometry (HPLC/IRMS) methodology, with increased accuracy and precision, has been developed. The repeatability on the obtained delta(13)C values when pure amino sugars were analyzed were not significantly concentration-dependent as long as the injected amount was higher than 1.5 nmol. The delta(13)C value of the same amino sugar spiked to a soil deviated by only 0.3 per thousand from the theoretical value. 2009 John Wiley & Sons, Ltd.

Recycling production designs: the value of coordination and flexibility in aluminum recycling operations

NASA Astrophysics Data System (ADS)

Brommer, Tracey H.

The growing motivation for aluminum recycling has prompted interest in recycling alternative and more challenging secondary materials. The nature of these alternative secondary materials necessitates the development of an intermediate recycling facility that can reprocess the secondary materials into a liquid product Two downstream aluminum remelters will incorporate the liquid products into their aluminum alloy production schedules. Energy and environmental benefits result from delivering the products as liquid but coordination challenges persist because of the energy cost to maintain the liquid. Further coordination challenges result from the necessity to establish a long term recycling production plan in the presence of long term downstream aluminum remelter production uncertainty and inherent variation in the daily order schedule of the downstream aluminum remelters. In this context a fundamental question arises, considering the metallurgical complexities of dross reprocessing, what is the value of operating a coordinated set of by-product reprocessing plants and remelting cast houses? A methodology is presented to calculate the optimal recycling center production parameters including 1) the number of recycled products, 2) the volume of recycled products, 3) allocation of recycled materials across recycled products, 4) allocation of recycled products across finished alloys, 4) the level of flexibility for the recycling center to operate. The methods implemented include, 1) an optimization model to describe the long term operations of the recycling center, 2) an uncertainty simulation tool, 3) a simulation optimization method, 4) a dynamic simulation tool with four embedded daily production optimization models of varying degrees of flexibility. This methodology is used to quantify the performance of several recycling center production designs of varying levels of coordination and flexibility. This analysis allowed the identification of the optimal recycling center production design based on maximizing liquid recycled product incorporation and minimizing cast sows. The long term production optimization model was used to evaluate the theoretical viability of the proposed two stage scrap and aluminum dross reprocessing operation including the impact of reducing coordination on model performance. Reducing the coordination between the recycling center and downstream remelters by reducing the number of recycled products from ten to five resulted in only 1.3% less secondary materials incorporated into downstream production. The dynamic simulation tool was used to evaluate the performance of the calculated recycling center production plan when resolved on a daily timeframe for varying levels of operational flexibility. The dynamic simulation revealed the optimal performance corresponded to the fixed recipe with flexible production daily optimization model formulation. Calculating recycled product characteristics using the proposed simulation optimization method increased profitability in cases of uncertain downstream remelter production and expensive aluminum dross and post-consumed secondary materials. (Copies available exclusively from MIT Libraries, libraries.mit.edu/docs - docs@mit.edu)

u-w formulation for dynamic problems in large deformation regime solved through an implicit meshfree scheme

NASA Astrophysics Data System (ADS)

Navas, Pedro; Sanavia, Lorenzo; López-Querol, Susana; Yu, Rena C.

2017-12-01

Solving dynamic problems for fluid saturated porous media at large deformation regime is an interesting but complex issue. An implicit time integration scheme is herein developed within the framework of the u-w (solid displacement-relative fluid displacement) formulation for the Biot's equations. In particular, liquid water saturated porous media is considered and the linearization of the linear momentum equations taking into account all the inertia terms for both solid and fluid phases is for the first time presented. The spatial discretization is carried out through a meshfree method, in which the shape functions are based on the principle of local maximum entropy LME. The current methodology is firstly validated with the dynamic consolidation of a soil column and the plastic shear band formulation of a square domain loaded by a rigid footing. The feasibility of this new numerical approach for solving large deformation dynamic problems is finally demonstrated through the application to an embankment problem subjected to an earthquake.

Enhanced conformational sampling via novel variable transformations and very large time-step molecular dynamics

NASA Astrophysics Data System (ADS)

Tuckerman, Mark

2006-03-01

One of the computational grand challenge problems is to develop methodology capable of sampling conformational equilibria in systems with rough energy landscapes. If met, many important problems, most notably protein folding, could be significantly impacted. In this talk, two new approaches for addressing this problem will be presented. First, it will be shown how molecular dynamics can be combined with a novel variable transformation designed to warp configuration space in such a way that barriers are reduced and attractive basins stretched. This method rigorously preserves equilibrium properties while leading to very large enhancements in sampling efficiency. Extensions of this approach to the calculation/exploration of free energy surfaces will be discussed. Next, a new very large time-step molecular dynamics method will be introduced that overcomes the resonances which plague many molecular dynamics algorithms. The performance of the methods is demonstrated on a variety of systems including liquid water, long polymer chains simple protein models, and oligopeptides.

Risk-Based Explosive Safety Analysis

DTIC Science & Technology

2016-11-30

safety siting of energetic liquids and propellants can be greatly aided by the use of risk-based methodologies. The low probability of exposed...liquids or propellants . 15. SUBJECT TERMS N/A 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF ABSTRACT 18. NUMBER OF PAGES 19a. NAME OF...of energetic liquids and propellants can be greatly aided by the use of risk-based methodologies. The low probability of exposed personnel and the

Conformational analysis of bis(methylthio)methane and diethyl sulfide molecules in the liquid phase: reverse Monte Carlo studies using classical interatomic potential functions.

PubMed

Gereben, Orsolya; Pusztai, László

2013-11-13

Series of flexible molecule reverse Monte Carlo calculations, using bonding and non-bonding interatomic potential functions (FMP-RMC), were performed starting from previous molecular dynamics results that had applied the OPLS-AA and EncadS force fields. During RMC modeling, the experimental x-ray total scattering structure factor was approached. The discrepancy between experimental and calculated structure factors, in comparison with the molecular dynamics results, decreased substantially in each case. The room temperature liquid structure of bis(methylthio)methane is excellently described by the FMP-RMC simulation that applied the EncadS force field parameters. The main conformer was found to be AG with 55.2%, followed by 37.2% of G(+)G(+) (G(-)G(-)) and 7.6% of AA; the stability of the G(+)G(+) (G(-)G(-)) conformer is most probably caused by the anomer effect. The liquid structure of diethyl sulfide can be best described by applying the OPLS-AA force field parameters during FMP-RMC simulation, although in this case the force field parameters were found to be not fully compatible with experimental data. Here, the two main conformers are AG (50.6%) and the AA (40%). In addition to findings on the actual real systems, a fairly detailed comparison between traditional and FMP-RMC methodology is provided.

Bubble nucleation in simple and molecular liquids via the largest spherical cavity method

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

Gonzalez, Miguel A., E-mail: m.gonzalez12@imperial.ac.uk; Department of Chemistry, Imperial College London, London SW7 2AZ; Abascal, José L. F.

2015-04-21

In this work, we propose a methodology to compute bubble nucleation free energy barriers using trajectories generated via molecular dynamics simulations. We follow the bubble nucleation process by means of a local order parameter, defined by the volume of the largest spherical cavity (LSC) formed in the nucleating trajectories. This order parameter simplifies considerably the monitoring of the nucleation events, as compared with the previous approaches which require ad hoc criteria to classify the atoms and molecules as liquid or vapor. The combination of the LSC and the mean first passage time technique can then be used to obtain themore » free energy curves. Upon computation of the cavity distribution function the nucleation rate and free-energy barrier can then be computed. We test our method against recent computations of bubble nucleation in simple liquids and water at negative pressures. We obtain free-energy barriers in good agreement with the previous works. The LSC method provides a versatile and computationally efficient route to estimate the volume of critical bubbles the nucleation rate and to compute bubble nucleation free-energies in both simple and molecular liquids.« less

Fabrication of gallium hexacyanoferrate modified carbon ionic liquid paste electrode for sensitive determination of hydrogen peroxide and glucose.

PubMed

Haghighi, Behzad; Khosravi, Mehdi; Barati, Ali

2014-07-01

Gallium hexacyanoferrate (GaHCFe) and graphite powder were homogeneously dispersed into n-dodecylpyridinium hexafluorophosphate and paraffin to fabricate GaHCFe modified carbon ionic liquid paste electrode (CILPE). Mixture experimental design was employed to optimize the fabrication of GaHCFe modified CILPE (GaHCFe-CILPE). A pair of well-defined redox peaks due to the redox reaction of GaHCFe through one-electron process was observed for the fabricated electrode. The fabricated GaHCFe-CILPE exhibited good electrocatalytic activity towards reduction and oxidation of H2O2. The observed sensitivities for the electrocatalytic oxidation and reduction of H2O2 at the operating potentials of +0.8 and -0.2V were about 13.8 and 18.3 mA M(-1), respectively. The detection limit (S/N=3) for H2O2 was about 1 μM. Additionally, glucose oxidase (GOx) was immobilized on GaHCFe-CILPE using two methodology, entrapment into Nafion matrix and cross-linking with glutaraldehyde and bovine serum albumin, in order to fabricate glucose biosensor. Linear dynamic rage, sensitivity and detection limit for glucose obtained by the biosensor fabricated using cross-linking methodology were 0.1-6mM, 0.87 mA M(-1) and 30 μM, respectively and better than those obtained (0.2-6mM, 0.12 mA M(-1) and 50 μM) for the biosensor fabricated using entrapment methodology. Copyright © 2014 Elsevier B.V. All rights reserved.

Solid-liquid work of adhesion of coarse-grained models of n-hexane on graphene layers derived from the conditional reversible work method.

PubMed

Ardham, Vikram Reddy; Deichmann, Gregor; van der Vegt, Nico F A; Leroy, Frédéric

2015-12-28

We address the question of how reducing the number of degrees of freedom modifies the interfacial thermodynamic properties of heterogeneous solid-liquid systems. We consider the example of n-hexane interacting with multi-layer graphene which we model both with fully atomistic and coarse-grained (CG) models. The CG models are obtained by means of the conditional reversible work (CRW) method. The interfacial thermodynamics of these models is characterized by the solid-liquid work of adhesion WSL calculated by means of the dry-surface methodology through molecular dynamics simulations. We find that the CRW potentials lead to values of WSL that are larger than the atomistic ones. Clear understanding of the relationship between the structure of n-hexane in the vicinity of the surface and WSL is elucidated through a detailed study of the energy and entropy components of WSL. We highlight the crucial role played by the solid-liquid energy fluctuations. Our approach suggests that CG potentials should be designed in such a way that they preserve the range of solid-liquid interaction energies, but also their fluctuations in order to preserve the reference atomistic value of WSL. Our study thus opens perspectives into deriving CG interaction potentials that preserve the thermodynamics of solid-liquid contacts and will find application in studies that intend to address materials driven by interfaces.

Review of infrared scene projector technology-1993

NASA Astrophysics Data System (ADS)

Driggers, Ronald G.; Barnard, Kenneth J.; Burroughs, E. E.; Deep, Raymond G.; Williams, Owen M.

1994-07-01

The importance of testing IR imagers and missile seekers with realistic IR scenes warrants a review of the current technologies used in dynamic infrared scene projection. These technologies include resistive arrays, deformable mirror arrays, mirror membrane devices, liquid crystal light valves, laser writers, laser diode arrays, and CRTs. Other methods include frustrated total internal reflection, thermoelectric devices, galvanic cells, Bly cells, and vanadium dioxide. A description of each technology is presented along with a discussion of their relative benefits and disadvantages. The current state of each methodology is also summarized. Finally, the methods are compared and contrasted in terms of their performance parameters.

Revealing the Charge Transport Mechanism in Polymerized Ionic Liquids: Insight from High Pressure Conductivity Studies

DOE PAGES

Wojnarowska, Zaneta; Feng, Hongbo; Diaz, Mariana; ...

2017-09-05

Polymerized ionic liquids (polyILs), composed mostly of organic ions covalently bonded to the polymer backbone and free counterions, are considered as an ideal electrolytes for various electrochemical devices, including fuel cells, supercapacitors and batteries. Despite large structural diversity of these systems, all of them reveal a universal but poorly understood feature - a charge transport faster than the segmental dynamics. Here, to address this issue, we have studied three novel polymer electrolyte membrane for fuel cells as well as four single-ion conductors including highly conductive siloxane-based polyIL. Our ambient and high pressure studies revealed fundamental differences in the conducting propertiesmore » of the examined systems. Finally, we demonstrate that the proposed methodology is a powerful tool to identify the charge transport mechanism in polyILs in general and thereby contribute to unraveling the microscopic nature of the decoupling phenomenon in these materials.« less

Revealing the Charge Transport Mechanism in Polymerized Ionic Liquids: Insight from High Pressure Conductivity Studies

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

Wojnarowska, Zaneta; Feng, Hongbo; Diaz, Mariana

Polymerized ionic liquids (polyILs), composed mostly of organic ions covalently bonded to the polymer backbone and free counterions, are considered as an ideal electrolytes for various electrochemical devices, including fuel cells, supercapacitors and batteries. Despite large structural diversity of these systems, all of them reveal a universal but poorly understood feature - a charge transport faster than the segmental dynamics. Here, to address this issue, we have studied three novel polymer electrolyte membrane for fuel cells as well as four single-ion conductors including highly conductive siloxane-based polyIL. Our ambient and high pressure studies revealed fundamental differences in the conducting propertiesmore » of the examined systems. Finally, we demonstrate that the proposed methodology is a powerful tool to identify the charge transport mechanism in polyILs in general and thereby contribute to unraveling the microscopic nature of the decoupling phenomenon in these materials.« less

Simultaneous measurement of the maximum oscillation amplitude and the transient decay time constant of the QCM reveals stiffness changes of the adlayer.

PubMed

Marxer, C Galli; Coen, M Collaud; Bissig, H; Greber, U F; Schlapbach, L

2003-10-01

Interpretation of adsorption kinetics measured with a quartz crystal microbalance (QCM) can be difficult for adlayers undergoing modification of their mechanical properties. We have studied the behavior of the oscillation amplitude, A(0), and the decay time constant, tau, of quartz during adsorption of proteins and cells, by use of a home-made QCM. We are able to measure simultaneously the frequency, f, the dissipation factor, D, the maximum amplitude, A(0), and the transient decay time constant, tau, every 300 ms in liquid, gaseous, or vacuum environments. This analysis enables adsorption and modification of liquid/mass properties to be distinguished. Moreover the surface coverage and the stiffness of the adlayer can be estimated. These improvements promise to increase the appeal of QCM methodology for any applications measuring intimate contact of a dynamic material with a solid surface.

Effect of heavy atoms on photochemically induced dynamic nuclear polarization in liquids

NASA Astrophysics Data System (ADS)

Okuno, Yusuke; Cavagnero, Silvia

2018-01-01

Given its short hyperpolarization time (∼10-6 s) and mostly non-perturbative nature, photo-chemically induced dynamic nuclear polarization (photo-CIDNP) is a powerful tool for sensitivity enhancement in nuclear magnetic resonance. In this study, we explore the extent of 1H-detected 13C nuclear hyperpolarization that can be gained via photo-CIDNP in the presence of small-molecule additives containing a heavy atom. The underlying rationale for this methodology is the well-known external-heavy-atom (EHA) effect, which leads to significant enhancements in the intersystem-crossing rate of selected photosensitizer dyes from photoexcited singlet to triplet. We exploited the EHA effect upon addition of moderate amounts of halogen-atom-containing cosolutes. The resulting increase in the transient triplet-state population of the photo-CIDNP sensitizer fluorescein resulted in a significant increase in the nuclear hyperpolarization achievable via photo-CIDNP in liquids. We also explored the internal-heavy-atom (IHA) effect, which is mediated by halogen atoms covalently incorporated into the photosensitizer dye. Widely different outcomes were achieved in the case of EHA and IHA, with EHA being largely preferable in terms of net hyperpolarization.

Liquid Sloshing Dynamics

NASA Astrophysics Data System (ADS)

Ibrahim, Raouf A.

2005-06-01

The problem of liquid sloshing in moving or stationary containers remains of great concern to aerospace, civil, and nuclear engineers; physicists; designers of road tankers and ship tankers; and mathematicians. Beginning with the fundamentals of liquid sloshing theory, this book takes the reader systematically from basic theory to advanced analytical and experimental results in a self-contained and coherent format. The book is divided into four sections. Part I deals with the theory of linear liquid sloshing dynamics; Part II addresses the nonlinear theory of liquid sloshing dynamics, Faraday waves, and sloshing impacts; Part III presents the problem of linear and nonlinear interaction of liquid sloshing dynamics with elastic containers and supported structures; and Part IV considers the fluid dynamics in spinning containers and microgravity sloshing. This book will be invaluable to researchers and graduate students in mechanical and aeronautical engineering, designers of liquid containers, and applied mathematicians.

Glass transition of polymers in bulk, confined geometries, and near interfaces

NASA Astrophysics Data System (ADS)

Napolitano, Simone; Glynos, Emmanouil; Tito, Nicholas B.

2017-03-01

When cooled or pressurized, polymer melts exhibit a tremendous reduction in molecular mobility. If the process is performed at a constant rate, the structural relaxation time of the liquid eventually exceeds the time allowed for equilibration. This brings the system out of equilibrium, and the liquid is operationally defined as a glass—a solid lacking long-range order. Despite almost 100 years of research on the (liquid/)glass transition, it is not yet clear which molecular mechanisms are responsible for the unique slow-down in molecular dynamics. In this review, we first introduce the reader to experimental methodologies, theories, and simulations of glassy polymer dynamics and vitrification. We then analyse the impact of connectivity, structure, and chain environment on molecular motion at the length scale of a few monomers, as well as how macromolecular architecture affects the glass transition of non-linear polymers. We then discuss a revised picture of nanoconfinement, going beyond a simple picture based on interfacial interactions and surface/volume ratio. Analysis of a large body of experimental evidence, results from molecular simulations, and predictions from theory supports, instead, a more complex framework where other parameters are relevant. We focus discussion specifically on local order, free volume, irreversible chain adsorption, the Debye-Waller factor of confined and confining media, chain rigidity, and the absolute value of the vitrification temperature. We end by highlighting the molecular origin of distributions in relaxation times and glass transition temperatures which exceed, by far, the size of a chain. Fast relaxation modes, almost universally present at the free surface between polymer and air, are also remarked upon. These modes relax at rates far larger than those characteristic of glassy dynamics in bulk. We speculate on how these may be a signature of unique relaxation processes occurring in confined or heterogeneous polymeric systems.

Onset of Cooperative Dynamics in an Equilibrium Glass-Forming Metallic Liquid

DOE PAGES

Jaiswal, Abhishek; O’Keeffe, Stephanie; Mills, Rebecca; ...

2016-01-22

Onset of cooperative dynamics has been observed in many molecular liquids, colloids, and granular materials in the metastable regime on approaching their respective glass or jamming transition points, and is considered to play a significant role in the emergence of the slow dynamics. However, the nature of such dynamical cooperativity remains elusive in multicomponent metallic liquids characterized by complex many-body interactions and high mixing entropy. Herein, we report evidence of onset of cooperative dynamics in an equilibrium glass-forming metallic liquid (LM601: Zr 51Cu 36Ni 4Al 9). This is revealed by deviation of the mean effective diffusion coefficient from its high-temperaturemore » Arrhenius behavior below T A ≈ 1300 K, i.e., a crossover from uncorrelated dynamics above T A to landscape-influenced correlated dynamics below T A. Moreover, the onset/ crossover temperature T A in such a multicomponent bulk metallic glass-forming liquid is observed at approximately twice of its calorimetric glass transition temperature (T g ≈ 697 K) and in its stable liquid phase, unlike many molecular liquids.« less

Virtual-pulse time integral methodology: A new explicit approach for computational dynamics - Theoretical developments for general nonlinear structural dynamics

NASA Technical Reports Server (NTRS)

Chen, Xiaoqin; Tamma, Kumar K.; Sha, Desong

1993-01-01

The present paper describes a new explicit virtual-pulse time integral methodology for nonlinear structural dynamics problems. The purpose of the paper is to provide the theoretical basis of the methodology and to demonstrate applicability of the proposed formulations to nonlinear dynamic structures. Different from the existing numerical methods such as direct time integrations or mode superposition techniques, the proposed methodology offers new perspectives and methodology of development, and possesses several unique and attractive computational characteristics. The methodology is tested and compared with the implicit Newmark method (trapezoidal rule) through a nonlinear softening and hardening spring dynamic models. The numerical results indicate that the proposed explicit virtual-pulse time integral methodology is an excellent alternative for solving general nonlinear dynamic problems.

Molecular dynamics simulation for the test of calibrated OPLS-AA force field for binary liquid mixture of tri-iso-amyl phosphate and n-dodecane.

PubMed

Das, Arya; Ali, Sk Musharaf

2018-02-21

Tri-isoamyl phosphate (TiAP) has been proposed to be an alternative for tri-butyl phosphate (TBP) in the Plutonium Uranium Extraction (PUREX) process. Recently, we have successfully calibrated and tested all-atom optimized potentials for liquid simulations using Mulliken partial charges for pure TiAP, TBP, and dodecane by performing molecular dynamics (MD) simulation. It is of immense importance to extend this potential for the various molecular properties of TiAP and TiAP/n-dodecane binary mixtures using MD simulation. Earlier, efforts were devoted to find out a suitable force field which can explain both structural and dynamical properties by empirical parameterization. Therefore, the present MD study reports the structural, dynamical, and thermodynamical properties with different mole fractions of TiAP-dodecane mixtures at the entire range of mole fraction of 0-1 employing our calibrated Mulliken embedded optimized potentials for liquid simulation (OPLS) force field. The calculated electric dipole moment of TiAP was seen to be almost unaffected by the TiAP concentration in the dodecane diluent. The calculated liquid densities of the TiAP-dodecane mixture are in good agreement with the experimental data. The mixture densities at different temperatures are also studied which was found to be reduced with temperature as expected. The plot of diffusivities for TiAP and dodecane against mole fraction in the binary mixture intersects at a composition in the range of 25%-30% of TiAP in dodecane, which is very much closer to the TBP/n-dodecane composition used in the PUREX process. The excess volume of mixing was found to be positive for the entire range of mole fraction and the excess enthalpy of mixing was shown to be endothermic for the TBP/n-dodecane mixture as well as TiAP/n-dodecane mixture as reported experimentally. The spatial pair correlation functions are evaluated between TiAP-TiAP and TiAP-dodecane molecules. Further, shear viscosity has been computed by performing the non-equilibrium molecular dynamics employing the periodic perturbation method. The calculated shear viscosity of the binary mixture is found to be in excellent agreement with the experimental values. The use of the newly calibrated OPLS force field embedding Mulliken charges is shown to be equally reliable in predicting the structural and dynamical properties for the mixture without incorporating any arbitrary scaling in the force field or Lennard-Jones parameters. Further, the present MD simulation results demonstrate that the Stokes-Einstein relation breaks down at the molecular level. The present methodology might be adopted to evaluate the liquid state properties of an aqueous-organic biphasic system, which is of great significance in the interfacial science and technology.

Molecular dynamics simulation for the test of calibrated OPLS-AA force field for binary liquid mixture of tri-iso-amyl phosphate and n-dodecane

NASA Astrophysics Data System (ADS)

Das, Arya; Ali, Sk. Musharaf

2018-02-01

Tri-isoamyl phosphate (TiAP) has been proposed to be an alternative for tri-butyl phosphate (TBP) in the Plutonium Uranium Extraction (PUREX) process. Recently, we have successfully calibrated and tested all-atom optimized potentials for liquid simulations using Mulliken partial charges for pure TiAP, TBP, and dodecane by performing molecular dynamics (MD) simulation. It is of immense importance to extend this potential for the various molecular properties of TiAP and TiAP/n-dodecane binary mixtures using MD simulation. Earlier, efforts were devoted to find out a suitable force field which can explain both structural and dynamical properties by empirical parameterization. Therefore, the present MD study reports the structural, dynamical, and thermodynamical properties with different mole fractions of TiAP-dodecane mixtures at the entire range of mole fraction of 0-1 employing our calibrated Mulliken embedded optimized potentials for liquid simulation (OPLS) force field. The calculated electric dipole moment of TiAP was seen to be almost unaffected by the TiAP concentration in the dodecane diluent. The calculated liquid densities of the TiAP-dodecane mixture are in good agreement with the experimental data. The mixture densities at different temperatures are also studied which was found to be reduced with temperature as expected. The plot of diffusivities for TiAP and dodecane against mole fraction in the binary mixture intersects at a composition in the range of 25%-30% of TiAP in dodecane, which is very much closer to the TBP/n-dodecane composition used in the PUREX process. The excess volume of mixing was found to be positive for the entire range of mole fraction and the excess enthalpy of mixing was shown to be endothermic for the TBP/n-dodecane mixture as well as TiAP/n-dodecane mixture as reported experimentally. The spatial pair correlation functions are evaluated between TiAP-TiAP and TiAP-dodecane molecules. Further, shear viscosity has been computed by performing the non-equilibrium molecular dynamics employing the periodic perturbation method. The calculated shear viscosity of the binary mixture is found to be in excellent agreement with the experimental values. The use of the newly calibrated OPLS force field embedding Mulliken charges is shown to be equally reliable in predicting the structural and dynamical properties for the mixture without incorporating any arbitrary scaling in the force field or Lennard-Jones parameters. Further, the present MD simulation results demonstrate that the Stokes-Einstein relation breaks down at the molecular level. The present methodology might be adopted to evaluate the liquid state properties of an aqueous-organic biphasic system, which is of great significance in the interfacial science and technology.

Baseline Computational Fluid Dynamics Methodology for Longitudinal-Mode Liquid-Propellant Rocket Combustion Instability

NASA Technical Reports Server (NTRS)

Litchford, R. J.

2005-01-01

A computational method for the analysis of longitudinal-mode liquid rocket combustion instability has been developed based on the unsteady, quasi-one-dimensional Euler equations where the combustion process source terms were introduced through the incorporation of a two-zone, linearized representation: (1) A two-parameter collapsed combustion zone at the injector face, and (2) a two-parameter distributed combustion zone based on a Lagrangian treatment of the propellant spray. The unsteady Euler equations in inhomogeneous form retain full hyperbolicity and are integrated implicitly in time using second-order, high-resolution, characteristic-based, flux-differencing spatial discretization with Roe-averaging of the Jacobian matrix. This method was initially validated against an analytical solution for nonreacting, isentropic duct acoustics with specified admittances at the inflow and outflow boundaries. For small amplitude perturbations, numerical predictions for the amplification coefficient and oscillation period were found to compare favorably with predictions from linearized small-disturbance theory as long as the grid exceeded a critical density (100 nodes/wavelength). The numerical methodology was then exercised on a generic combustor configuration using both collapsed and distributed combustion zone models with a short nozzle admittance approximation for the outflow boundary. In these cases, the response parameters were varied to determine stability limits defining resonant coupling onset.

Electropyroelectric technique: A methodology free of fitting procedures for thermal effusivity determination in liquids.

PubMed

Ivanov, R; Marin, E; Villa, J; Gonzalez, E; Rodríguez, C I; Olvera, J E

2015-06-01

This paper describes an alternative methodology to determine the thermal effusivity of a liquid sample using the recently proposed electropyroelectric technique, without fitting the experimental data with a theoretical model and without having to know the pyroelectric sensor related parameters, as in most previous reported approaches. The method is not absolute, because a reference liquid with known thermal properties is needed. Experiments have been performed that demonstrate the high reliability and accuracy of the method with measurement uncertainties smaller than 3%.

The influence of mesoscopic confinement on the dynamics of imidazolium-based room temperature ionic liquids in polyether sulfone membranes.

PubMed

Thomaz, Joseph E; Bailey, Heather E; Fayer, Michael D

2017-11-21

The structural dynamics of a series of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (C n mimNTf 2 , n = 2, 4, 6, 10: ethyl-Emim; butyl-Bmim; hexyl-Hmim; decyl-Dmim) room temperature ionic liquids confined in the pores of polyether sulfone (PES 200) membranes with an average pore size of ∼350 nm and in the bulk liquids were studied. Time correlated single photon counting measurements of the fluorescence of the fluorophore coumarin 153 (C153) were used to observe the time-dependent Stokes shift (solvation dynamics). The solvation dynamics of C153 in the ionic liquids are multiexponential decays. The multiexponential functional form of the decays was confirmed as the slowest decay component of each bulk liquid matches the slowest component of the liquid dynamics measured by optical heterodyne-detected optical Kerr effect (OHD-OKE) experiments, which is single exponential. The fact that the slowest component of the Stokes shift matches the OHD-OKE data in all four liquids identifies this component of the solvation dynamics as arising from the complete structural randomization of the liquids. Although the pores in the PES membranes are large, confinement on the mesoscopic length scale results in substantial slowing of the dynamics, a factor of ∼4, for EmimNTf 2 , with the effect decreasing as the chain length increases. By DmimNTf 2 , the dynamics are virtually indistinguishable from those in the bulk liquid. The rotation relaxation of C153 in the four bulk liquids was also measured and showed strong coupling between the C153 probe and its environment.

The influence of mesoscopic confinement on the dynamics of imidazolium-based room temperature ionic liquids in polyether sulfone membranes

NASA Astrophysics Data System (ADS)

Thomaz, Joseph E.; Bailey, Heather E.; Fayer, Michael D.

2017-11-01

The structural dynamics of a series of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (CnmimNTf2, n = 2, 4, 6, 10: ethyl—Emim; butyl—Bmim; hexyl—Hmim; decyl—Dmim) room temperature ionic liquids confined in the pores of polyether sulfone (PES 200) membranes with an average pore size of ˜350 nm and in the bulk liquids were studied. Time correlated single photon counting measurements of the fluorescence of the fluorophore coumarin 153 (C153) were used to observe the time-dependent Stokes shift (solvation dynamics). The solvation dynamics of C153 in the ionic liquids are multiexponential decays. The multiexponential functional form of the decays was confirmed as the slowest decay component of each bulk liquid matches the slowest component of the liquid dynamics measured by optical heterodyne-detected optical Kerr effect (OHD-OKE) experiments, which is single exponential. The fact that the slowest component of the Stokes shift matches the OHD-OKE data in all four liquids identifies this component of the solvation dynamics as arising from the complete structural randomization of the liquids. Although the pores in the PES membranes are large, confinement on the mesoscopic length scale results in substantial slowing of the dynamics, a factor of ˜4, for EmimNTf2, with the effect decreasing as the chain length increases. By DmimNTf2, the dynamics are virtually indistinguishable from those in the bulk liquid. The rotation relaxation of C153 in the four bulk liquids was also measured and showed strong coupling between the C153 probe and its environment.

Connecting thermodynamic and dynamical anomalies of water-like liquid-liquid phase transition in the Fermi-Jagla model

NASA Astrophysics Data System (ADS)

Higuchi, Saki; Kato, Daiki; Awaji, Daisuke; Kim, Kang

2018-03-01

We present a study using molecular dynamics simulations based on the Fermi-Jagla potential model, which is the continuous version of the mono-atomic core-softened Jagla model [J. Y. Abraham, S. V. Buldyrev, and N. Giovambattista, J. Phys. Chem. B 115, 14229 (2011)]. This model shows the water-like liquid-liquid phase transition between high-density and low-density liquids at the liquid-liquid critical point. In particular, the slope of the coexistence line becomes weakly negative, which is expected to represent one of the anomalies of liquid polyamorphism. In this study, we examined the density, dynamic, and thermodynamic anomalies in the vicinity of the liquid-liquid critical point. The boundaries of density, self-diffusion, shear viscosity, and excess entropy anomalies were characterized. Furthermore, these anomalies are connected according to Rosenfeld's scaling relationship between the excess entropy and the transport coefficients such as diffusion and viscosity. The results demonstrate the hierarchical and nested structures regarding the thermodynamic and dynamic anomalies of the Fermi-Jagla model.

A centroid molecular dynamics study of liquid para-hydrogen and ortho-deuterium.

PubMed

Hone, Tyler D; Voth, Gregory A

2004-10-01

Centroid molecular dynamics (CMD) is applied to the study of collective and single-particle dynamics in liquid para-hydrogen at two state points and liquid ortho-deuterium at one state point. The CMD results are compared with the results of classical molecular dynamics, quantum mode coupling theory, a maximum entropy analytic continuation approach, pair-product forward- backward semiclassical dynamics, and available experimental results. The self-diffusion constants are in excellent agreement with the experimental measurements for all systems studied. Furthermore, it is shown that the method is able to adequately describe both the single-particle and collective dynamics of quantum liquids. (c) 2004 American Institute of Physics

Solid-liquid work of adhesion of coarse-grained models of n-hexane on graphene layers derived from the conditional reversible work method

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

Ardham, Vikram Reddy; Leroy, Frédéric, E-mail: vandervegt@csi.tu-darmstadt.de, E-mail: f.leroy@theo.chemie.tu-darmstadt.de; Deichmann, Gregor

We address the question of how reducing the number of degrees of freedom modifies the interfacial thermodynamic properties of heterogeneous solid-liquid systems. We consider the example of n-hexane interacting with multi-layer graphene which we model both with fully atomistic and coarse-grained (CG) models. The CG models are obtained by means of the conditional reversible work (CRW) method. The interfacial thermodynamics of these models is characterized by the solid-liquid work of adhesion W{sub SL} calculated by means of the dry-surface methodology through molecular dynamics simulations. We find that the CRW potentials lead to values of W{sub SL} that are larger thanmore » the atomistic ones. Clear understanding of the relationship between the structure of n-hexane in the vicinity of the surface and W{sub SL} is elucidated through a detailed study of the energy and entropy components of W{sub SL}. We highlight the crucial role played by the solid-liquid energy fluctuations. Our approach suggests that CG potentials should be designed in such a way that they preserve the range of solid-liquid interaction energies, but also their fluctuations in order to preserve the reference atomistic value of W{sub SL}. Our study thus opens perspectives into deriving CG interaction potentials that preserve the thermodynamics of solid-liquid contacts and will find application in studies that intend to address materials driven by interfaces.« less

From classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamics

NASA Astrophysics Data System (ADS)

Kreis, Karsten; Kremer, Kurt; Potestio, Raffaello; Tuckerman, Mark E.

2017-12-01

Path integral-based methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are significantly more demanding than corresponding classical simulations. To reduce this numerical effort, we recently proposed a method, based on a rigorous Hamiltonian formulation, which restricts the quantum modeling to a small but relevant spatial region within a larger reservoir where particles are treated classically. In this work, we extend this idea and show how it can be implemented along with state-of-the-art path integral simulation techniques, including path-integral molecular dynamics, which allows for the calculation of quantum statistical properties, and ring-polymer and centroid molecular dynamics, which allow the calculation of approximate quantum dynamical properties. To this end, we derive a new integration algorithm that also makes use of multiple time-stepping. The scheme is validated via adaptive classical-path-integral simulations of liquid water. Potential applications of the proposed multiresolution method are diverse and include efficient quantum simulations of interfaces as well as complex biomolecular systems such as membranes and proteins.

Dynamic Modeling and Control of Nuclear Reactors Coupled to Closed-Loop Brayton Cycle Systems using SIMULINK{sup TM}

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

Wright, Steven A.; Sanchez, Travis

2005-02-06

The operation of space reactors for both in-space and planetary operations will require unprecedented levels of autonomy and control. Development of these autonomous control systems will require dynamic system models, effective control methodologies, and autonomous control logic. This paper briefly describes the results of reactor, power-conversion, and control models that are implemented in SIMULINK{sup TM} (Simulink, 2004). SIMULINK{sup TM} is a development environment packaged with MatLab{sup TM} (MatLab, 2004) that allows the creation of dynamic state flow models. Simulation modules for liquid metal, gas cooled reactors, and electrically heated systems have been developed, as have modules for dynamic power-conversion componentsmore » such as, ducting, heat exchangers, turbines, compressors, permanent magnet alternators, and load resistors. Various control modules for the reactor and the power-conversion shaft speed have also been developed and simulated. The modules are compiled into libraries and can be easily connected in different ways to explore the operational space of a number of potential reactor, power-conversion system configurations, and control approaches. The modularity and variability of these SIMULINK{sup TM} models provides a way to simulate a variety of complete power generation systems. To date, both Liquid Metal Reactors (LMR), Gas Cooled Reactors (GCR), and electric heaters that are coupled to gas-dynamics systems and thermoelectric systems have been simulated and are used to understand the behavior of these systems. Current efforts are focused on improving the fidelity of the existing SIMULINK{sup TM} modules, extending them to include isotopic heaters, heat pipes, Stirling engines, and on developing state flow logic to provide intelligent autonomy. The simulation code is called RPC-SIM (Reactor Power and Control-Simulator)« less

Role of density modulation in the spatially resolved dynamics of strongly confined liquids

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

Saw, Shibu, E-mail: shibu.saw@sydney.edu.au; Dasgupta, Chandan, E-mail: cdgupta@physics.iisc.ernet.in

Confinement by walls usually produces a strong modulation in the density of dense liquids near the walls. Using molecular dynamics simulations, we examine the effects of the density modulation on the spatially resolved dynamics of a liquid confined between two parallel walls, using a resolution of a fraction of the interparticle distance in the liquid. The local dynamics is quantified by the relaxation time associated with the temporal autocorrelation function of the local density. We find that this local relaxation time varies in phase with the density modulation. The amplitude of the spatial modulation of the relaxation time can bemore » quite large, depending on the characteristics of the wall and thermodynamic parameters of the liquid. To disentangle the effects of confinement and density modulation on the spatially resolved dynamics, we compare the dynamics of a confined liquid with that of an unconfined one in which a similar density modulation is induced by an external potential. We find several differences indicating that density modulation alone cannot account for all the features seen in the spatially resolved dynamics of confined liquids. We also examine how the dynamics near a wall depends on the separation between the two walls and show that the features seen in our simulations persist in the limit of large wall separation.« less

2011 Dynamics at Surfaces Gordon Research Conference (August 7-12, 2011, Salve Regina University, Newport, Rhode Island)

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

Greg Sitz

2011-08-12

The 2011 Gordon Conference on Dynamics at Surfaces is the 32nd anniversary of a meeting held every two years that is attended by leading researchers in the area of experimental and theoretical dynamics at liquid and solid surfaces. The conference focuses on the dynamics of the interaction of molecules with either liquid or solid surfaces, the dynamics of the outermost layer of liquid and solid surfaces and the dynamics at the liquid-solid interface. Specific topics that are featured include state-to-state scattering dynamics, chemical reaction dynamics, non-adiabatic effects in reactive and inelastic scattering of molecules from surfaces, single molecule dynamics atmore » surfaces, surface photochemistry, ultrafast dynamics at surfaces, and dynamics at water interfaces. The conference brings together investigators from a variety of scientific disciplines including chemistry, physics, materials science, geology, biophysics, and astronomy.« less

Feasibility of corona discharge ion mobility spectrometry for direct analysis of samples extracted by dispersive liquid-liquid microextraction.

PubMed

Jafari, Mohammad T; Riahi, Farhad

2014-05-23

The capability of corona discharge ionization ion mobility spectrometry (CD-IMS) for direct analysis of the samples extracted by dispersive liquid-liquid microextraction (DLLME) was investigated and evaluated, for the first time. To that end, an appropriate new injection port was designed and constructed, resulting in possibility of direct injection of the known sample volume, without tedious sample preparation steps (e.g. derivatization, solvent evaporation, and re-solving in another solvent…). Malathion as a test compound was extracted from different matrices by a rapid and convenient DLLME method. The positive ion mobility spectra of the extracted malathion were obtained after direct injection of carbon tetrachloride or methanol solutions. The analyte responses were compared and the statistical results revealed the feasibility of direct analysis of the extracted samples in carbon tetrachloride, resulting in a convenient methodology. The coupled method of DLLME-CD-IMS was exhaustively validated in terms of sensitivity, dynamic range, recovery, and enrichment factor. Finally, various real samples of apple, river and underground water were analyzed, all verifying the feasibility and success of the proposed method for the easy extraction of the analyte using DLLME separation before the direct analysis by CD-IMS. Copyright © 2014 Elsevier B.V. All rights reserved.

Dynamical heterogeneities of cold 2D Yukawa liquids

NASA Astrophysics Data System (ADS)

Wang, Kang; Huang, Dong; Feng, Yan

2018-06-01

Dynamical heterogeneities of 2D liquid dusty plasmas at different temperatures are investigated systematically using Langevin dynamical simulations. From the simulated trajectories, various heterogeneity measures have been calculated, such as the distance matrix, the averaged squared displacement, the non-Gaussian parameter, and the four-point susceptibility. It is found that, for 2D Yukawa liquids, both spatial and temporal heterogeneities in dynamics are more severe at a lower temperature near the melting point. For various temperatures, the calculated non-Gaussian parameter of 2D Yukawa liquids contains two peaks at different times, indicating the most heterogeneous dynamics, which are attributed to the transition of different motions and the α relaxation time, respectively. In the diffusive motion, the most heterogeneous dynamics for a colder Yukawa liquid happen more slowly, as indicated by both the non-Gaussian parameter and the four-point susceptibility.

The microwave-assisted ionic-liquid method: a promising methodology in nanomaterials.

PubMed

Ma, Ming-Guo; Zhu, Jie-Fang; Zhu, Ying-Jie; Sun, Run-Cang

2014-09-01

In recent years, the microwave-assisted ionic-liquid method has been accepted as a promising methodology for the preparation of nanomaterials and cellulose-based nanocomposites. Applications of this method in the preparation of cellulose-based nanocomposites comply with the major principles of green chemistry, that is, they use an environmentally friendly method in environmentally preferable solvents to make use of renewable materials. This minireview focuses on the recent development of the synthesis of nanomaterials and cellulose-based nanocomposites by means of the microwave-assisted ionic-liquid method. We first discuss the preparation of nanomaterials including noble metals, metal oxides, complex metal oxides, metal sulfides, and other nanomaterials by means of this method. Then we provide an overview of the synthesis of cellulose-based nanocomposites by using this method. The emphasis is on the synthesis, microstructure, and properties of nanostructured materials obtained through this methodology. Our recent research on nanomaterials and cellulose-based nanocomposites by this rapid method is summarized. In addition, the formation mechanisms involved in the microwave-assisted ionic-liquid synthesis of nanostructured materials are discussed briefly. Finally, the future perspectives of this methodology in the synthesis of nanostructured materials are proposed. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Thermodynamic precursors, liquid-liquid transitions, dynamic and topological anomalies in densified liquid germania

NASA Astrophysics Data System (ADS)

Pacaud, F.; Micoulaut, M.

2015-08-01

The thermodynamic, dynamic, structural, and rigidity properties of densified liquid germania (GeO2) have been investigated using classical molecular dynamics simulation. We construct from a thermodynamic framework an analytical equation of state for the liquid allowing the possible detection of thermodynamic precursors (extrema of the derivatives of the free energy), which usually indicate the possibility of a liquid-liquid transition. It is found that for the present germania system, such precursors and the possible underlying liquid-liquid transition are hidden by the slowing down of the dynamics with decreasing temperature. In this respect, germania behaves quite differently when compared to parent tetrahedral systems such as silica or water. We then detect a diffusivity anomaly (a maximum of diffusion with changing density/volume) that is strongly correlated with changes in coordinated species, and the softening of bond-bending (BB) topological constraints that decrease the liquid rigidity and enhance transport. The diffusivity anomaly is finally substantiated from a Rosenfeld-type scaling law linked to the pair correlation entropy, and to structural relaxation.

An inverse gas chromatographic methodology for studying gas-liquid mass transfer.

PubMed

Paloglou, A; Martakidis, K; Gavril, D

2017-01-13

A novel methodology of reversed flow inverse gas chromatography (RF-IGC) is presented. It permits the simultaneous determination of mass transfer coefficients across the gas liquid interface as well as the respective solubility parameters and thermodynamic functions of dissolution of gases into liquids. The standard deviation of the experimentally determined parameters is estimated for first time, which combined with the successful comparison of the values of the present parameters with other literature ones ascertain the reliability of the methodology. Another novelty of the present work is that the chromatographic sampling of the physicochemical phenomena is done without performing the usual flow reversals procedure. Vinyl chloride monomer's (VCM) interaction with various composition liquid foods: orange juice, milk and olive oil was used as model system. The present transfer rates are controlled by the gas film at lower temperatures, but at higher temperatures the resistances in both films tend to become equal. The found liquid diffusivity values express the total mass transfer from the gas phase into the liquid's bulk and they decrease with rising temperature, as the solubilities of gases in liquids do. Solubility, expressed by Henry's law constant and the mean values of interfacial thickness are of the same order of magnitude to literature ones. From the thermodynamic point of view, VCM dissolution in all liquids is accompanied by significant heat release and it is a slightly non-spontaneous process, near equilibrium, while the entropy change values are negative. Copyright © 2016 Elsevier B.V. All rights reserved.

Microscopic properties of ionic liquid/organic semiconductor interfaces revealed by molecular dynamics simulations.

PubMed

Yokota, Yasuyuki; Miyamoto, Hiroo; Imanishi, Akihito; Takeya, Jun; Inagaki, Kouji; Morikawa, Yoshitada; Fukui, Ken-Ichi

2018-05-09

Electric double-layer transistors based on ionic liquid/organic semiconductor interfaces have been extensively studied during the past decade because of their high carrier densities at low operation voltages. Microscopic structures and the dynamics of ionic liquids likely determine the device performance; however, knowledge of these is limited by a lack of appropriate experimental tools. In this study, we investigated ionic liquid/organic semiconductor interfaces using molecular dynamics to reveal the microscopic properties of ionic liquids. The organic semiconductors include pentacene, rubrene, fullerene, and 7,7,8,8-tetracyanoquinodimethane (TCNQ). While ionic liquids close to the substrate always form the specific layered structures, the surface properties of organic semiconductors drastically alter the ionic dynamics. Ionic liquids at the fullerene interface behave as a two-dimensional ionic crystal because of the energy gain derived from the favorable electrostatic interaction on the corrugated periodic substrate.

Dynamics of solid nanoparticles near a liquid-liquid interface

NASA Astrophysics Data System (ADS)

Daher, Ali; Ammar, Amine; Hijazi, Abbas

2018-05-01

The liquid - liquid interface can be used as a suitable medium for generating some nanostructured films of metals, or inorganic materials such as semi conducting metals. This process can be controlled well if we study the dynamics of nanoparticles (NPs) at the liquid-liquid interface which is a new field of study, and is not understood well yet. The dynamics of NPs at liquid-liquid interfaces is investigated by solving the fluid-particle and particle-particle interactions. Our work is based on the Molecular Dynamics (MD) simulation in addition to Phase Field (PF) method. We modeled the liquid-liquid interface using the diffuse interface model, where the interface is considered to have a characteristic thickness. We have shown that the concentration gradient of one fluid in the other gives rise to a hydrodynamic force that drives the NPs to agglomerate at the interface. These obtained results may introduce new applications where certain interfaces can be considered to be suitable mediums for the synthesis of nanostructured materials. In addition, some liquid interfaces can play the role of effective filters for different species of biological NPs and solid state waste NPs, which will be very important in many industrial and biomedical domains.

Computational analysis of Variable Thrust Engine (VTE) performance

NASA Technical Reports Server (NTRS)

Giridharan, M. G.; Krishnan, A.; Przekwas, A. J.

1993-01-01

The Variable Thrust Engine (VTE) of the Orbital Maneuvering Vehicle (OMV) uses a hypergolic propellant combination of Monomethyl Hydrazine (MMH) and Nitrogen Tetroxide (NTO) as fuel and oxidizer, respectively. The performance of the VTE depends on a number of complex interacting phenomena such as atomization, spray dynamics, vaporization, turbulent mixing, convective/radiative heat transfer, and hypergolic combustion. This study involved the development of a comprehensive numerical methodology to facilitate detailed analysis of the VTE. An existing Computational Fluid Dynamics (CFD) code was extensively modified to include the following models: a two-liquid, two-phase Eulerian-Lagrangian spray model; a chemical equilibrium model; and a discrete ordinate radiation heat transfer model. The modified code was used to conduct a series of simulations to assess the effects of various physical phenomena and boundary conditions on the VTE performance. The details of the models and the results of the simulations are presented.

Neonatal Feeding Behavior as a Complex Dynamical System.

PubMed

Goldfield, Eugene C; Perez, Jennifer; Engstler, Katherine

2017-04-01

The requirements of evidence-based practice in 2017 are motivating new theoretical foundations and methodological tools for characterizing neonatal feeding behavior. Toward that end, this article offers a complex dynamical systems perspective. A set of critical concepts from this perspective frames challenges faced by speech-language pathologists and allied professionals: when to initiate oral feeds, how to determine the robustness of neonatal breathing during feeding and appropriate levels of respiratory support, what instrumental assessments of swallow function to use with preterm neonates, and whether or not to introduce thickened liquids. In the near future, we can expect vast amounts of new data to guide evidence-based practice. But unless practitioners are able to frame these issues in a systems context larger than the individual child, the availability of "big data" will not be effectively translated to clinical practice. Thieme Medical Publishers 333 Seventh Avenue, New York, NY 10001, USA.

Pulsating gliding transition in the dynamics of levitating liquid nitrogen droplets

NASA Astrophysics Data System (ADS)

Snezhko, Alexey; Ben Jacob, Eshel; Aranson, Igor S.

2008-04-01

Hot surfaces can cause levitation of small liquid droplets if the temperature is kept above the Leidenfrost point (220 °C for water) due to the pressure formed because of rapid evaporation. Here, we demonstrate a new class of pulsating-gliding dynamic transitions in a special setting of the Leidenfrost effect at room temperatures and above a viscous fluid for droplets of liquid nitrogen. A whole range of highly dynamic patterns unfolds when droplets of liquid nitrogen are poured on the surface of another, more viscous liquid at room temperature. We also discovered that the levitating droplets induce vortex motion in the supporting viscous liquid. Depending on the viscosity of the supporting liquid, the nitrogen droplets either adopt an oscillating (pulsating) star-like shape with different azimuthal symmetries (from 2-9 petals) or glide on the surface with random trajectories. Thus, by varying the viscosity of the supporting liquid, we achieve controlled morphology and dynamics of Leidenfrost droplets.

Molecular-dynamics evaluation of fluid-phase equilibrium properties by a novel free-energy perturbation approach: Application to gas solubility and vapor pressure of liquid hexane

NASA Astrophysics Data System (ADS)

Kuwajima, Satoru; Kikuchi, Hiroaki; Fukuda, Mitsuhiro

2006-03-01

A novel free-energy perturbation method is developed for the computation of the free energy of transferring a molecule between fluid phases. The methodology consists in drawing a free-energy profile of the target molecule moving across a binary-phase structure built in the computer. The novelty of the method lies in the difference of the definition of the free-energy profile from the common definition. As an important element of the method, the process of making a correction to the transfer free energy with respect to the cutoff of intermolecular forces is elucidated. In order to examine the performance of the method in the application to fluid-phase equilibrium properties, molecular-dynamics computations are carried out for the evaluation of gas solubility and vapor pressure of liquid n-hexane at 298.15K. The gas species treated are methane, ethane, propane, and n-butane, with the gas solubility expressed as Henry's constant. It is shown that the method works fine and calculated results are generally in good agreement with experiments. It is found that the cutoff correction is strikingly large, constituting a dominant part of the calculated transfer free energy at the cutoff of 8Å.

Dynamic of particle-laden liquid sheet

NASA Astrophysics Data System (ADS)

Sauret, Alban; Jop, Pierre; Troger, Anthony

2016-11-01

Many industrial processes, such as surface coating or liquid transport in tubes, involve liquid sheets or thin liquid films of suspensions. In these situations, the thickness of the liquid film becomes comparable to the particle size, which leads to unexpected dynamics. In addition, the classical constitutive rheological law cannot be applied as the continuum approximation is no longer valid. Here, we consider experimentally a transient free liquid sheet that expands radially. We characterize the influence of the particles on the shape of the liquid film as a function of time and the atomization process. We highlight that the presence of particles modifies the thickness and the stability of the liquid sheet. Our study suggests that the influence of particles through capillary effects can modify significantly the dynamics of processes that involve suspensions and particles confined in liquid films.

Thermally activated vapor bubble nucleation: The Landau-Lifshitz-Van der Waals approach

NASA Astrophysics Data System (ADS)

Gallo, Mirko; Magaletti, Francesco; Casciola, Carlo Massimo

2018-05-01

Vapor bubbles are formed in liquids by two mechanisms: evaporation (temperature above the boiling threshold) and cavitation (pressure below the vapor pressure). The liquid resists in these metastable (overheating and tensile, respectively) states for a long time since bubble nucleation is an activated process that needs to surmount the free energy barrier separating the liquid and the vapor states. The bubble nucleation rate is difficult to assess and, typically, only for extremely small systems treated at an atomistic level of detail. In this work a powerful approach, based on a continuum diffuse interface modeling of the two-phase fluid embedded with thermal fluctuations (fluctuating hydrodynamics), is exploited to study the nucleation process in homogeneous conditions, evaluating the bubble nucleation rates and following the long-term dynamics of the metastable system, up to the bubble coalescence and expansion stages. In comparison with more classical approaches, this methodology allows us on the one hand to deal with much larger systems observed for a much longer time than possible with even the most advanced atomistic models. On the other, it extends continuum formulations to thermally activated processes, impossible to deal with in a purely determinist setting.

Analytical methodologies for broad metabolite coverage of exhaled breath condensate.

PubMed

Aksenov, Alexander A; Zamuruyev, Konstantin O; Pasamontes, Alberto; Brown, Joshua F; Schivo, Michael; Foutouhi, Soraya; Weimer, Bart C; Kenyon, Nicholas J; Davis, Cristina E

2017-09-01

Breath analysis has been gaining popularity as a non-invasive technique that is amenable to a broad range of medical uses. One of the persistent problems hampering the wide application of the breath analysis method is measurement variability of metabolite abundances stemming from differences in both sampling and analysis methodologies used in various studies. Mass spectrometry has been a method of choice for comprehensive metabolomic analysis. For the first time in the present study, we juxtapose the most commonly employed mass spectrometry-based analysis methodologies and directly compare the resultant coverages of detected compounds in exhaled breath condensate in order to guide methodology choices for exhaled breath condensate analysis studies. Four methods were explored to broaden the range of measured compounds across both the volatile and non-volatile domain. Liquid phase sampling with polyacrylate Solid-Phase MicroExtraction fiber, liquid phase extraction with a polydimethylsiloxane patch, and headspace sampling using Carboxen/Polydimethylsiloxane Solid-Phase MicroExtraction (SPME) followed by gas chromatography mass spectrometry were tested for the analysis of volatile fraction. Hydrophilic interaction liquid chromatography and reversed-phase chromatography high performance liquid chromatography mass spectrometry were used for analysis of non-volatile fraction. We found that liquid phase breath condensate extraction was notably superior compared to headspace extraction and differences in employed sorbents manifested altered metabolite coverages. The most pronounced effect was substantially enhanced metabolite capture for larger, higher-boiling compounds using polyacrylate SPME liquid phase sampling. The analysis of the non-volatile fraction of breath condensate by hydrophilic and reverse phase high performance liquid chromatography mass spectrometry indicated orthogonal metabolite coverage by these chromatography modes. We found that the metabolite coverage could be enhanced significantly with the use of organic solvent as a device rinse after breath sampling to collect the non-aqueous fraction as opposed to neat breath condensate sample. Here, we show the detected ranges of compounds in each case and provide a practical guide for methodology selection for optimal detection of specific compounds. Copyright © 2017 Elsevier B.V. All rights reserved.

Surface thermodynamics of planar, cylindrical, and spherical vapour-liquid interfaces of water

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

Lau, Gabriel V.; Müller, Erich A.; Jackson, George

2015-03-21

The test-area (TA) perturbation approach has been gaining popularity as a methodology for the direct computation of the interfacial tension in molecular simulation. Though originally implemented for planar interfaces, the TA approach has also been used to analyze the interfacial properties of curved liquid interfaces. Here, we provide an interpretation of the TA method taking the view that it corresponds to the change in free energy under a transformation of the spatial metric for an affine distortion. By expressing the change in configurational energy of a molecular configuration as a Taylor expansion in the distortion parameter, compact relations are derivedmore » for the interfacial tension and its energetic and entropic components for three different geometries: planar, cylindrical, and spherical fluid interfaces. While the tensions of the planar and cylindrical geometries are characterized by first-order changes in the energy, that of the spherical interface depends on second-order contributions. We show that a greater statistical uncertainty is to be expected when calculating the thermodynamic properties of a spherical interface than for the planar and cylindrical cases, and the evaluation of the separate entropic and energetic contributions poses a greater computational challenge than the tension itself. The methodology is employed to determine the vapour-liquid interfacial tension of TIP4P/2005 water at 293 K by molecular dynamics simulation for planar, cylindrical, and spherical geometries. A weak peak in the curvature dependence of the tension is observed in the case of cylindrical threads of condensed liquid at a radius of about 8 Å, below which the tension is found to decrease again. In the case of spherical drops, a marked decrease in the tension from the planar limit is found for radii below ∼ 15 Å; there is no indication of a maximum in the tension with increasing curvature. The vapour-liquid interfacial tension tends towards the planar limit for large system sizes for both the cylindrical and spherical cases. Estimates of the entropic and energetic contributions are also evaluated for the planar and cylindrical geometries and their magnitudes are in line with the expectations of our simple analysis.« less

Design Optimization of Liquid Nitrogen Based IQF Tunnel

NASA Astrophysics Data System (ADS)

Datye, A. B.; Narayankhedkar, K. G.; Sharma, G. K.

2006-04-01

A design methodology for an Individual Quick Freezing (IQF) tunnel using liquid nitrogen is developed and the design based on this methodology is validated using the data of commercial tunnels. The design takes care of heat gains due to the conveyor belt which is exposed to atmosphere at the infeed and outfeed ends. The design also considers the heat gains through the insulation as well as due to circulating fans located within the tunnel. For minimum liquid nitrogen consumption, the ratio of the length of the belt, L (from infeed to out feed) to the width of the belt, W can be considered as a parameter. The comparison of predicted and reported liquid nitrogen (experimental data) consumption shows good agreement and is within 10 %.

Determination of endocrine-disrupting chemicals in human milk by dispersive liquid-liquid microextraction.

PubMed

Vela-Soria, Fernando; Jiménez-Díaz, Inmaculada; Díaz, Caridad; Pérez, José; Iribarne-Durán, Luz María; Serrano-López, Laura; Arrebola, Juan Pedro; Fernández, Mariana Fátima; Olea, Nicolás

2016-09-01

Human populations are widely exposed to numerous so-called endocrine-disrupting chemicals, exogenous compounds able to interfere with the endocrine system. This exposure has been associated with several health disorders. New analytical procedures are needed for biomonitoring these xenobiotics in human matrices. A quick and inexpensive methodological procedure, based on sample treatment by dispersive liquid-liquid microextraction, is proposed for the determination of bisphenols, parabens and benzophenones in samples. LOQs ranged from 0.4 to 0.7 ng ml(-1) and RSDs from 4.3 to 14.8%. This methodology was satisfactorily applied in the simultaneous determination of a wide range of endocrine-disrupting chemicals in human milk samples and is suitable for application in biomonitoring studies.

Validated analytical methodology for the simultaneous determination of a wide range of pesticides in human blood using GC-MS/MS and LC-ESI/MS/MS and its application in two poisoning cases.

PubMed

Luzardo, Octavio P; Almeida-González, Maira; Ruiz-Suárez, Norberto; Zumbado, Manuel; Henríquez-Hernández, Luis A; Meilán, María José; Camacho, María; Boada, Luis D

2015-09-01

Pesticides are frequently responsible for human poisoning and often the information on the involved substance is lacking. The great variety of pesticides that could be responsible for intoxication makes necessary the development of powerful and versatile analytical methodologies, which allows the identification of the unknown toxic substance. Here we developed a methodology for simultaneous identification and quantification in human blood of 109 highly toxic pesticides. The application of this analytical scheme would help in minimizing the cost of this type of chemical identification, maximizing the chances of identifying the pesticide involved. In the methodology that we present here, we use a liquid-liquid extraction, followed by one single purification step, and quantitation of analytes by a combination of liquid and gas chromatography, both coupled to triple quadrupole mass spectrometry, which is operated in the mode of multiple reaction monitoring. The methodology has been fully validated, and its applicability has been demonstrated in two recent cases involving one self-poisoning fatality and one non-fatal homicidal attempt. Copyright © 2015 The Chartered Society of Forensic Sciences. Published by Elsevier Ireland Ltd. All rights reserved.

Prediction of EPR Spectra of Lyotropic Liquid Crystals using a Combination of Molecular Dynamics Simulations and the Model-Free Approach.

PubMed

Prior, Christopher; Oganesyan, Vasily S

2017-09-21

We report the first application of fully atomistic molecular dynamics (MD) simulations to the prediction of the motional electron paramagnetic resonance (EPR) spectra of lyotropic liquid crystals in different aggregation states doped with a paramagnetic spin probe. The purpose of this study is twofold. First, given that EPR spectra are highly sensitive to the motions and order of the spin probes doped within lyotropic aggregates, simulation of EPR line shapes from the results of MD modelling provides an ultimate test bed for the force fields currently employed to model such systems. Second, the EPR line shapes are simulated using the motional parameters extracted from MD trajectories using the Model-Free (MF) approach. Thus a combined MD-EPR methodology allowed us to test directly the validity of the application of the MF approach to systems with multi-component molecular motions. All-atom MD simulations using the General AMBER Force Field (GAFF) have been performed on sodium dodecyl sulfate (SDS) and dodecyltrimethylammonium chloride (DTAC) liquid crystals. The resulting MD trajectories were used to predict and interpret the EPR spectra of pre-micellar, micellar, rod and lamellar aggregates. The predicted EPR spectra demonstrate good agreement with most of experimental line shapes thus confirming the validity of both the force fields employed and the MF approach for the studied systems. At the same time simulation results confirm that GAFF tends to overestimate the packing and the order of the carbonyl chains of the surfactant molecules. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Experimental Evaluation Methodology for Spacecraft Proximity Maneuvers in a Dynamic Environment

DTIC Science & Technology

2017-06-01

NAVAL POSTGRADUATE SCHOOL MONTEREY, CALIFORNIA DISSERTATION EXPERIMENTAL EVALUATION METHODOLOGY FOR SPACECRAFT PROXIMITY MANEUVERS IN A DYNAMIC...29, 2014 – June 16, 2017 4. TITLE AND SUBTITLE EXPERIMENTAL EVALUATION METHODOLOGY FOR SPACECRAFT PROXIMITY MANEUVERS IN A DYNAMIC ENVIRONMENT 5...LEFT BLANK ii Approved for public release. Distribution is unlimited. EXPERIMENTAL EVALUATION METHODOLOGY FOR SPACECRAFT PROXIMITY MANEUVERS IN A

A molecular dynamics study of lithium-containing aprotic heterocyclic ionic liquid electrolytes

NASA Astrophysics Data System (ADS)

Lourenço, Tuanan C.; Zhang, Yong; Costa, Luciano T.; Maginn, Edward J.

2018-05-01

Classical molecular dynamics simulations were performed on twelve different ionic liquids containing aprotic heterocyclic anions doped with Li+. These ionic liquids have been shown to be promising electrolytes for lithium ion batteries. Self-diffusivities, lithium transference numbers, densities, and free volumes were computed as a function of lithium concentration. The dynamics and free volume decreased with increasing lithium concentration, and the trends were rationalized by examining the changes to the liquid structure. Of those examined in the present work, it was found that (methyloxymethyl)triethylphosphonium triazolide ionic liquids have the overall best performance.

Dynamic Self-Stiffening in Liquid Crystal Elastomers

PubMed Central

Agrawal, Aditya; Chipara, Alin C.; Shamoo, Yousif; Patra, Prabir K.; Carey, Brent J.; Ajayan, Pulickel M.; Chapman, Walter G.

2013-01-01

Biological tissues have the remarkable ability to remodel and repair in response to disease, injury, and mechanical stresses. Synthetic materials lack the complexity of biological tissues, and man-made materials which respond to external stresses through a permanent increase in stiffness are uncommon. Here, we report that polydomain nematic liquid crystal elastomers increase in stiffness by up to 90% when subjected to a low-amplitude (5%), repetitive (dynamic) compression. Elastomer stiffening is influenced by liquid crystal content, the presence of a nematic liquid crystal phase and the use of a dynamic as opposed to static deformation. Through rheological and X-ray diffraction measurements, stiffening can be attributed to a nematic director which rotates in response to dynamic compression. Stiffening under dynamic compression has not been previously observed in liquid crystal elastomers and may be useful for the development of self-healing materials or for the development of biocompatible, adaptive materials for tissue replacement. PMID:23612280

Atomic-scale dynamics of a model glass-forming metallic liquid: Dynamical crossover, dynamical decoupling, and dynamical clustering

DOE PAGES

Jaiswal, Abhishek; Egami, Takeshi; Zhang, Yang

2015-04-01

The phase behavior of multi-component metallic liquids is exceedingly complex because of the convoluted many-body and many-elemental interactions. Herein, we present systematic studies of the dynamic aspects of such a model ternary metallic liquid Cu 40Zr 51Al 9 using molecular dynamics simulation with embedded atom method. We observed a dynamical crossover from Arrhenius to super-Arrhenius behavior in the transport properties (diffusion coefficient, relaxation times, and shear viscosity) bordered at T x ~1300K. Unlike in many molecular and macromolecular liquids, this crossover phenomenon occurs in the equilibrium liquid state well above the melting temperature of the system (T m ~ 900K),more » and the crossover temperature is roughly twice of the glass-transition temperature (T g). Below T x, we found the elemental dynamics decoupled and the Stokes-Einstein relation broke down, indicating the onset of heterogeneous spatially correlated dynamics in the system mediated by dynamic communications among local configurational excitations. To directly characterize and visualize the correlated dynamics, we employed a non-parametric, unsupervised machine learning technique and identified dynamical clusters of atoms with similar atomic mobility. The revealed average dynamical cluster size shows an accelerated increase below T x and mimics the trend observed in other ensemble averaged quantities that are commonly used to quantify the spatially heterogeneous dynamics such as the non-Gaussian parameter and the four-point correlation function.« less

Revealing the Link between Structural Relaxation and Dynamic Heterogeneity in Glass-Forming Liquids

NASA Astrophysics Data System (ADS)

Wang, Lijin; Xu, Ning; Wang, W. H.; Guan, Pengfei

2018-03-01

Despite the use of glasses for thousands of years, the nature of the glass transition is still mysterious. On approaching the glass transition, the growth of dynamic heterogeneity has long been thought to play a key role in explaining the abrupt slowdown of structural relaxation. However, it still remains elusive whether there is an underlying link between structural relaxation and dynamic heterogeneity. Here, we unravel the link by introducing a characteristic time scale hiding behind an identical dynamic heterogeneity for various model glass-forming liquids. We find that the time scale corresponds to the kinetic fragility of liquids. Moreover, it leads to scaling collapse of both the structural relaxation time and dynamic heterogeneity for all liquids studied, together with a characteristic temperature associated with the same dynamic heterogeneity. Our findings imply that studying the glass transition from the viewpoint of dynamic heterogeneity is more informative than expected.

Dynamical time-reversal symmetry breaking and photo-induced chiral spin liquids in frustrated Mott insulators

DOE PAGES

Claassen, Martin; Jiang, Hong -Chen; Moritz, Brian; ...

2017-10-30

The search for quantum spin liquids in frustrated quantum magnets recently has enjoyed a surge of interest, with various candidate materials under intense scrutiny. However, an experimental confirmation of a gapped topological spin liquid remains an open question. Here, we show that circularly polarized light can provide a knob to drive frustrated Mott insulators into a chiral spin liquid, realizing an elusive quantum spin liquid with topological order. We find that the dynamics of a driven Kagome Mott insulator is well-captured by an effective Floquet spin model, with heating strongly suppressed, inducing a scalar spin chirality S i · (Smore » j × S k) term which dynamically breaks time-reversal while preserving SU(2) spin symmetry. We fingerprint the transient phase diagram and find a stable photo-induced chiral spin liquid near the equilibrium state. Furthermore, the results presented suggest employing dynamical symmetry breaking to engineer quantum spin liquids and access elusive phase transitions that are not readily accessible in equilibrium.« less

Reaction Dynamics at Liquid Interfaces

NASA Astrophysics Data System (ADS)

Benjamin, Ilan

2015-04-01

The liquid interface is a narrow, highly anisotropic region, characterized by rapidly varying density, polarity, and molecular structure. I review several aspects of interfacial solvation and show how these affect reactivity at liquid/liquid interfaces. I specifically consider ion transfer, electron transfer, and SN2 reactions, showing that solvent effects on these reactions can be understood by examining the unique structure and dynamics of the liquid interface region.

Development of Detonation Modeling Capabilities for Rocket Test Facilities: Hydrogen-Oxygen-Nitrogen Mixtures

NASA Technical Reports Server (NTRS)

Allgood, Daniel C.

2016-01-01

The objective of the presented work was to develop validated computational fluid dynamics (CFD) based methodologies for predicting propellant detonations and their associated blast environments. Applications of interest were scenarios relevant to rocket propulsion test and launch facilities. All model development was conducted within the framework of the Loci/CHEM CFD tool due to its reliability and robustness in predicting high-speed combusting flow-fields associated with rocket engines and plumes. During the course of the project, verification and validation studies were completed for hydrogen-fueled detonation phenomena such as shock-induced combustion, confined detonation waves, vapor cloud explosions, and deflagration-to-detonation transition (DDT) processes. The DDT validation cases included predicting flame acceleration mechanisms associated with turbulent flame-jets and flow-obstacles. Excellent comparison between test data and model predictions were observed. The proposed CFD methodology was then successfully applied to model a detonation event that occurred during liquid oxygen/gaseous hydrogen rocket diffuser testing at NASA Stennis Space Center.

Effect of driving voltage polarity on dynamic response characteristics of electrowetting liquid lens

NASA Astrophysics Data System (ADS)

Na, Xie; Ning, Zhang; Rong-Qing, Xu

2018-05-01

A test device is developed for studying the dynamic process of an electrowetting liquid lens. By analyzing the light signals through the liquid lens, the dynamical properties of the lens are investigated. In our experiment, three types of pulse, i.e., sine, bipolar pulse, and single pulse signals, are employed to drive the liquid lens, and the dynamic characteristics of the lens are subsequently analyzed. The results show that the positive and negative polarities of the driving voltage can cause a significant difference in the response of the liquid lens; meanwhile, the lens’s response to the negative polarity of the driving voltage is clearer. We use the theory of charge restraint to explain this phenomenon, and it is concluded that the negative ions are more easily restrained by a dielectric layer. This work gives direct guidance for practical applications based on an electrowetting liquid lens.

Comparison of Three Ionic Liquid-Tolerant Cellulases by Molecular Dynamics

PubMed Central

Jaeger, Vance; Burney, Patrick; Pfaendtner, Jim

2015-01-01

We have employed molecular dynamics to investigate the differences in ionic liquid tolerance among three distinct family 5 cellulases from Trichoderma viride, Thermogata maritima, and Pyrococcus horikoshii. Simulations of the three cellulases were conducted at a range of temperatures in various binary mixtures of the ionic liquid 1-ethyl-3-methyl-imidazolium acetate with water. Our analysis demonstrates that the effects of ionic liquids on the enzymes vary in each individual case from local structural disturbances to loss of much of one of the enzyme’s secondary structure. Enzymes with more negatively charged surfaces tend to resist destabilization by ionic liquids. Specific and unique structural changes in the enzymes are induced by the presence of ionic liquids. Disruption of the secondary structure, changes in dynamical motion, and local changes in the binding pocket are observed in less tolerant enzymes. Ionic-liquid-induced denaturation of one of the enzymes is indicated over the 500 ns timescale. In contrast, the most tolerant cellulase behaves similarly in water and in ionic-liquid-containing mixtures. Unlike the heuristic approaches that attempt to predict enzyme stability using macroscopic properties, molecular dynamics allows us to predict specific atomic-level structural and dynamical changes in an enzyme’s behavior induced by ionic liquids and other mixed solvents. Using these insights, we propose specific experimentally testable hypotheses regarding the origin of activity loss for each of the systems investigated in this study. PMID:25692593

Peculiar atomic dynamics in liquid GeTe with asymmetrical bonding: Observation by inelastic x-ray scattering

NASA Astrophysics Data System (ADS)

Inui, M.; Koura, A.; Kajihara, Y.; Hosokawa, S.; Chiba, A.; Kimura, K.; Shimojo, F.; Tsutsui, S.; Baron, A. Q. R.

2018-05-01

Collective dynamics in liquid GeTe was investigated by inelastic x-ray scattering at 2 ≤Q ≤31 nm-1 . The dynamic structure factor shows clear inelastic excitations. The excitation energies at low Q disperse with increasing Q , consistent with the behavior of a longitudinal-acoustic excitation. The dispersion curve has a flat-topped region around the pseudo-Brillouin-zone boundary, similar to what is observed in liquid Bi [Inui et al., Phys. Rev. B 92, 054206 (2015), 10.1103/PhysRevB.92.054206]. The dynamic structure factor shows a low-frequency excitation, and its coupling with the longitudinal-acoustic mode plays an important role for a flat-topped dispersion. From these results, it is inferred that atomic dynamics in liquid GeTe is strongly affected by a Peierls distortion similar to liquid Bi. By comparing the momentum transfer dependence of the excitation energy and quasielastic linewidth to partial structure factors obtained by our own ab initio molecular dynamics simulation for liquid GeTe, the quasielastic and inelastic components were found to be correlated with Te-Te and Ge-(Ge,Te) partial structure factors, respectively.

Atomic-scale structural signature of dynamic heterogeneities in metallic liquids

NASA Astrophysics Data System (ADS)

Pasturel, Alain; Jakse, Noel

2017-08-01

With sufficiently high cooling rates, liquids will cross their equilibrium melting temperatures and can be maintained in a metastable undercooled state before solidifying. Studies of undercooled liquids reveal several intriguing dynamic phenomena and because explicit connections between liquid structure and liquids dynamics are difficult to identify, it remains a major challenge to capture the underlying structural link to these phenomena. Ab initio molecular dynamics (AIMD) simulations are yet especially powerful in providing atomic-scale details otherwise not accessible in experiments. Through the AIMD-based study of Cr additions in Al-based liquids, we evidence for the first time a close relationship between the decoupling of component diffusion and the emergence of dynamic heterogeneities in the undercooling regime. In addition, we demonstrate that the origin of both phenomena is related to a structural heterogeneity caused by a strong interplay between chemical short-range order (CSRO) and local fivefold topology (ISRO) at the short-range scale in the liquid phase that develops into an icosahedral-based medium-range order (IMRO) upon undercooling. Finally, our findings reveal that this structural signature is also captured in the temperature dependence of partial pair-distribution functions which opens up the route to more elaborated experimental studies.

Dynamic Structure of a Molecular Liquid S0.5Cl0.5: Ab initio Molecular-Dynamics Simulations

NASA Astrophysics Data System (ADS)

Ohmura, Satoshi; Shimakura, Hironori; Kawakita, Yukinobu; Shimojo, Fuyuki; Yao, Makoto

2013-07-01

The static and dynamic structures of a molecular liquid S0.5Cl0.5 consisting of Cl--S--S--Cl (S2Cl2) type molecules are studied by means of ab initio molecular dynamics simulations. Both the calculated static and dynamic structure factors are in good agreement with experimental results. The dynamic structures are discussed based on van-Hove distinct correlation functions, molecular translational mean-square displacements (TMSD) and rotational mean-square displacements (RMSD). In the TMSD and RMSD, there are ballistic and diffusive regimes in the sub-picosecond and picosecond time regions, respectively. These time scales are consistent with the decay time observed experimentally. The interaction between molecules in the liquid is also discussed in comparison with that in another liquid chalcogen--halogen system Se0.5Cl0.5.

[Optimization of Polysaccharide Extraction from Spirodela polyrrhiza by Plackett-Burman Design Combined with Box-Behnken Response Surface Methodology].

PubMed

Jiang, Zheng; Wang, Hong; Wu, Qi-nan

2015-06-01

To optimize the processing of polysaccharide extraction from Spirodela polyrrhiza. Five factors related to extraction rate of polysaccharide were optimized by the Plackett-Burman design. Based on this study, three factors, including alcohol volume fraction, extraction temperature and ratio of material to liquid, were regarded as investigation factors by Box-Behnken response surface methodology. The effect order of three factors on the extraction rate of polysaccharide from Spirodela polyrrhiza were as follows: extraction temperature, alcohol volume fraction,ratio of material to liquid. According to Box-Behnken response, the best extraction conditions were: alcohol volume fraction of 81%, ratio of material to liquid of 1:42, extraction temperature of 100 degrees C, extraction time of 60 min for four times. Plackett-Burman design and Box-Behnken response surface methodology used to optimize the extraction process for the polysaccharide in this study is effective and stable.

[Dynamics of pleural liquid in hydrothorax].

PubMed

Nakamura, T; Iwaskai, Y; Gotoh, T; Hiramori, N; Fujii, T; Sakai, M; Nakagaki, Y; Arimoto, T; Mizobuchi, K; Hashikura, H

1994-12-01

The basics of pleural liquid dynamics are summarized. The normal pleural cavity contains a small amount of pleural liquid (0.1-0.3 ml/kg). Its protein concentration is about 1.0 g/dl and its pH is 7.6. The normal flow of pleural liquid is gravity dependent, and pleural liquid flows from the costal to the mediastinal region. In experimental hydrothorax, the pleural liquid was removed mainly via lymphatics. The turnover of the pleural liquid is rapid, and it depends on the area of contact between pleural liquid and pleural and on the blood flow to the pleura.

Linear and nonlinear instability in vertical counter-current laminar gas-liquid flows

NASA Astrophysics Data System (ADS)

Schmidt, Patrick; Ó Náraigh, Lennon; Lucquiaud, Mathieu; Valluri, Prashant

2016-04-01

We consider the genesis and dynamics of interfacial instability in vertical gas-liquid flows, using as a model the two-dimensional channel flow of a thin falling film sheared by counter-current gas. The methodology is linear stability theory (Orr-Sommerfeld analysis) together with direct numerical simulation of the two-phase flow in the case of nonlinear disturbances. We investigate the influence of two main flow parameters on the interfacial dynamics, namely the film thickness and pressure drop applied to drive the gas stream. To make contact with existing studies in the literature, the effect of various density contrasts is also examined. Energy budget analyses based on the Orr-Sommerfeld theory reveal various coexisting unstable modes (interfacial, shear, internal) in the case of high density contrasts, which results in mode coalescence and mode competition, but only one dynamically relevant unstable interfacial mode for low density contrast. A study of absolute and convective instability for low density contrast shows that the system is absolutely unstable for all but two narrow regions of the investigated parameter space. Direct numerical simulations of the same system (low density contrast) show that linear theory holds up remarkably well upon the onset of large-amplitude waves as well as the existence of weakly nonlinear waves. For high density contrasts, corresponding more closely to an air-water-type system, linear stability theory is also successful at determining the most-dominant features in the interfacial wave dynamics at early-to-intermediate times. Nevertheless, the short waves selected by the linear theory undergo secondary instability and the wave train is no longer regular but rather exhibits chaotic motion. The same linear stability theory predicts when the direction of travel of the waves changes — from downwards to upwards. We outline the practical implications of this change in terms of loading and flooding. The change in direction of the wave propagation is represented graphically in terms of a flow map based on the liquid and gas flow rates and the prediction carries over to the nonlinear regime with only a small deviation.

Linear and nonlinear instability in vertical counter-current laminar gas-liquid flows

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

Schmidt, Patrick; Lucquiaud, Mathieu; Valluri, Prashant, E-mail: prashant.valluri@ed.ac.uk

We consider the genesis and dynamics of interfacial instability in vertical gas-liquid flows, using as a model the two-dimensional channel flow of a thin falling film sheared by counter-current gas. The methodology is linear stability theory (Orr-Sommerfeld analysis) together with direct numerical simulation of the two-phase flow in the case of nonlinear disturbances. We investigate the influence of two main flow parameters on the interfacial dynamics, namely the film thickness and pressure drop applied to drive the gas stream. To make contact with existing studies in the literature, the effect of various density contrasts is also examined. Energy budget analysesmore » based on the Orr-Sommerfeld theory reveal various coexisting unstable modes (interfacial, shear, internal) in the case of high density contrasts, which results in mode coalescence and mode competition, but only one dynamically relevant unstable interfacial mode for low density contrast. A study of absolute and convective instability for low density contrast shows that the system is absolutely unstable for all but two narrow regions of the investigated parameter space. Direct numerical simulations of the same system (low density contrast) show that linear theory holds up remarkably well upon the onset of large-amplitude waves as well as the existence of weakly nonlinear waves. For high density contrasts, corresponding more closely to an air-water-type system, linear stability theory is also successful at determining the most-dominant features in the interfacial wave dynamics at early-to-intermediate times. Nevertheless, the short waves selected by the linear theory undergo secondary instability and the wave train is no longer regular but rather exhibits chaotic motion. The same linear stability theory predicts when the direction of travel of the waves changes — from downwards to upwards. We outline the practical implications of this change in terms of loading and flooding. The change in direction of the wave propagation is represented graphically in terms of a flow map based on the liquid and gas flow rates and the prediction carries over to the nonlinear regime with only a small deviation.« less

Liquid crystal dynamic flow control by bidirectional alignment surface

NASA Astrophysics Data System (ADS)

Li, Y. W.; Lee, C. Y.; Kwok, H. S.

2009-02-01

We investigate the behavior of liquid crystal dynamic flow in a cell with a bidirectional alignment (BDA) surface. Numerical simulations show that with a BDA surface having a pitch comparable to the cell gap d, the liquid crystal dynamic flow direction can be controlled by the driving voltage. Such an effect can be applied to bistable twisted nematic displays without the need for anchoring breaking.

Stokes-Einstein relation of the liquid metal rubidium and its relationship to changes in the microscopic dynamics with increasing temperature

NASA Astrophysics Data System (ADS)

Demmel, F.; Tani, A.

2018-06-01

For liquid rubidium the Stokes-Einstein (SE) relation is well fulfilled near the melting point with an effective hydrodynamic diameter, which agrees well with a value from structural investigations. A wealth of thermodynamic and microscopic data exists for a wide range of temperatures for liquid rubidium and hence it represents a good test bed to challenge the SE relation with rising temperature from an experimental point of view. We performed classical molecular dynamics simulations to complement the existing experimental data using a pseudopotential, which describes perfectly the structure and dynamics of liquid rubidium. The derived SE relation from combining experimental shear viscosity data with simulated diffusion coefficients reveals a weak violation at about 1.3 Tmelting≈400 K. The microscopic relaxation dynamics on nearest neighbor distances from neutron spectroscopy demonstrate distinct changes in the amplitude with rising temperature. The derived average relaxation time for density fluctuations on this length scale shows a non-Arrhenius behavior, with a slope change around 1.5 Tmelting≈450 K. Combining the simulated macroscopic self-diffusion coefficient with that microscopic average relaxation time, a distinct violation of the SE relation in the same temperature range can be demonstrated. One can conclude that the changes in the collective dynamics, a mirror of the correlated movements of the particles, are at the origin for the violation of the SE relation. The changes in the dynamics can be understood as a transition from a more viscous liquid metal to a more fluid-like liquid above the crossover temperature range of 1.3-1.5 Tmelting. The decay of the amplitude of density fluctuations in liquid aluminium, lead, and rubidium demonstrates a remarkable agreement and points to a universal thermal crossover in the dynamics of liquid metals.

Surface Structure of Liquid Li and Na: An ab initio Molecular Dynamics Study

NASA Astrophysics Data System (ADS)

González, D. J.; González, L. E.; Stott, M. J.

2004-02-01

Molecular dynamics simulations of the liquid-vapor interfaces of liquid metals have been performed using first principles methods. Results are presented for liquid lithium and sodium near their respective triple points, for samples of 2000 particles in a slab geometry. The atomic density profiles show a pronounced stratification extending several atomic diameters into the bulk, which is similar to that already experimentally observed in liquid K, Ga, In, and Hg.

Dynamics, thermodynamics and structure of liquids and supercritical fluids: crossover at the Frenkel line

NASA Astrophysics Data System (ADS)

Fomin, Yu D.; Ryzhov, V. N.; Tsiok, E. N.; Proctor, J. E.; Prescher, C.; Prakapenka, V. B.; Trachenko, K.; Brazhkin, V. V.

2018-04-01

We review recent work aimed at understanding dynamical and thermodynamic properties of liquids and supercritical fluids. The focus of our discussion is on solid-like transverse collective modes, whose evolution in the supercritical fluids enables one to discuss the main properties of the Frenkel line separating rigid liquid-like and non-rigid gas-like supercritical states. We subsequently present recent experimental evidence of the Frenkel line showing that structural and dynamical crossovers are seen at a pressure and temperature corresponding to the line as predicted by theory and modelling. Finally, we link dynamical and thermodynamic properties of liquids and supercritical fluids by the new calculation of liquid energy governed by the evolution of solid-like transverse modes. The disappearance of those modes at high temperature results in the observed decrease of heat capacity.

Quantum State-Resolved Collision Dynamics of Nitric Oxide at Ionic Liquid and Molten Metal Surfaces

NASA Astrophysics Data System (ADS)

Zutz, Amelia Marie

Detailed molecular scale interactions at the gas-liquid interface are explored with quantum state-to-state resolved scattering of a jet-cooled beam of NO(2pi1/2; N = 0) from ionic liquid and molten metal surfaces. The scattered distributions are probed via laser-induced fluorescence methods, which yield rotational and spin-orbit state populations that elucidate the dynamics of energy transfer at the gas-liquid interface. These collision dynamics are explored as a function of incident collision energy, surface temperature, scattering angle, and liquid identity, all of which are found to substantially affect the degree of rotational, electronic and vibrational excitation of NO via collisions at the liquid surface. Rotational distributions observed reveal two distinct scattering pathways, (i) molecules that trap, thermalize and eventually desorb from the surface (trapping-desorption, TD), and (ii) those that undergo prompt recoil (impulsive scattering, IS) prior to complete equilibration with the liquid surface. Thermally desorbing NO molecules are found to have rotational temperatures close to, but slightly cooler than the surface temperature, indicative of rotational dependent sticking probabilities on liquid surfaces. Nitric oxide is a radical with multiple low-lying electronic states that serves as an ideal candidate for exploring nonadiabatic state-changing collision dynamics at the gas-liquid interface, which induce significant excitation from ground (2pi1/2) to excited (2pi 3/2) spin-orbit states. Molecular beam scattering of supersonically cooled NO from hot molten metals (Ga and Au, Ts = 300 - 1400 K) is also explored, which provide preliminary evidence for vibrational excitation of NO mediated by thermally populated electron-hole pairs in the hot, conducting liquid metals. The results highlight the presence of electronically nonadiabatic effects and build toward a more complete characterization of energy transfer dynamics at gas-liquid interfaces.

Molecular dynamics study of thermodynamic stability and dynamics of [Li(glyme)]+ complex in lithium-glyme solvate ionic liquids

NASA Astrophysics Data System (ADS)

Shinoda, Wataru; Hatanaka, Yuta; Hirakawa, Masashi; Okazaki, Susumu; Tsuzuki, Seiji; Ueno, Kazuhide; Watanabe, Masayoshi

2018-05-01

Equimolar mixtures of glymes and organic lithium salts are known to produce solvate ionic liquids, in which the stability of the [Li(glyme)]+ complex plays an important role in determining the ionic dynamics. Since these mixtures have attractive physicochemical properties for application as electrolytes, it is important to understand the dependence of the stability of the [Li(glyme)]+ complex on the ion dynamics. A series of microsecond molecular dynamics simulations has been conducted to investigate the dynamic properties of these solvate ionic liquids. Successful solvate ionic liquids with high stability of the [Li(glyme)]+ complex have been shown to have enhanced ion dynamics. Li-glyme pair exchange rarely occurs: its characteristic time is longer than that of ion diffusion by one or two orders of magnitude. Li-glyme pair exchange most likely occurs through cluster formation involving multiple [Li(glyme)]+ pairs. In this process, multiple exchanges likely take place in a concerted manner without the production of energetically unfavorable free glyme or free Li+ ions.

Sedimentation of a two-dimensional colloidal mixture exhibiting liquid-liquid and gas-liquid phase separation: a dynamical density functional theory study.

PubMed

Malijevský, Alexandr; Archer, Andrew J

2013-10-14

We present dynamical density functional theory results for the time evolution of the density distribution of a sedimenting model two-dimensional binary mixture of colloids. The interplay between the bulk phase behaviour of the mixture, its interfacial properties at the confining walls, and the gravitational field gives rise to a rich variety of equilibrium and non-equilibrium morphologies. In the fluid state, the system exhibits both liquid-liquid and gas-liquid phase separation. As the system sediments, the phase separation significantly affects the dynamics and we explore situations where the final state is a coexistence of up to three different phases. Solving the dynamical equations in two-dimensions, we find that in certain situations the final density profiles of the two species have a symmetry that is different from that of the external potentials, which is perhaps surprising, given the statistical mechanics origin of the theory. The paper concludes with a discussion on this.

A search for two types of transverse excitations in liquid polyvalent metals at ambient pressure: An ab initio molecular dynamics study of collective excitations in liquid Al, Tl and Ni

NASA Astrophysics Data System (ADS)

Bryk, Taras; Demchuk, Taras; Jakse, Noël; Wax, Jean-François

2018-02-01

Recent findings of pressure-induced emergence of unusual high-frequency contribution to transverse current spectral functions in several simple liquid metals at high pressures raised a question whether similar features can be observed in liquid metals at ambient conditions. We report here analysis of ab initio molecular dynamics-derived longitudinal (L) and transverse (T) current spectral functions and corresponding dispersions of collective excitations in liquid polyvalent metals Al, Tl, Ni. We have not found evidences of the second branch of high-frequency transverse modes in liquid Al and Ni, while in the case of liquid Tl they were clearly present in transverse dynamics. The vibrational density of states for liquid Tl has a pronounced high-frequency shoulder, which is located right in the frequency range of the second high-frequency transverse branch, while for liquid Al and Ni the vibrational density of states has only a weak indication of possible high-frequency shoulder. The origin of specific behavior of transverse excitations in liquid Tl is discussed.

Liquid Dynamics from Neutron Spectrometry

DOE R&D Accomplishments Database

Brockhouse, Bertram N.; Bergsma, J.; Dasannacharya, B. A.; Pope, N. K.

1962-10-01

Recent experiments carried out at Chalk River on the dynamics of liquids using neutron inelastic scattering are reviewed, including one by Sakamoto et al., in which the Van Hove self-correlation functions in water at 25 and 75 deg C were determined, and another in which the correlation functions in liquid argon near its triple point were studied. The possible occurrence of short wavelength phonons in classical liquids is discussed, in analogy with their existence in the quantum liquid He4, and in connection with incomplete experiments on liquid tin. (auth)

Computational Fluid Dynamics (CFD) applications in rocket propulsion analysis and design

NASA Technical Reports Server (NTRS)

Mcconnaughey, P. K.; Garcia, R.; Griffin, L. W.; Ruf, J. H.

1993-01-01

Computational Fluid Dynamics (CFD) has been used in recent applications to affect subcomponent designs in liquid propulsion rocket engines. This paper elucidates three such applications for turbine stage, pump stage, and combustor chamber geometries. Details of these applications include the development of a high turning airfoil for a gas generator (GG) powered, liquid oxygen (LOX) turbopump, single-stage turbine using CFD as an integral part of the design process. CFD application to pump stage design has emphasized analysis of inducers, impellers, and diffuser/volute sections. Improvements in pump stage impeller discharge flow uniformity have been seen through CFD optimization on coarse grid models. In the area of combustor design, recent CFD analysis of a film cooled ablating combustion chamber has been used to quantify the interaction between film cooling rate, chamber wall contraction angle, and geometry and their effects of these quantities on local wall temperature. The results are currently guiding combustion chamber design and coolant flow rate for an upcoming subcomponent test. Critical aspects of successful integration of CFD into the design cycle includes a close-coupling of CFD and design organizations, quick turnaround of parametric analyses once a baseline CFD benchmark has been established, and the use of CFD methodology and approaches that address pertinent design issues. In this latter area, some problem details can be simplified while retaining key physical aspects to maintain analytical integrity.

A methodology to study the possible occurrence of chugging in liquid rocket engines during transient start-up

NASA Astrophysics Data System (ADS)

Leonardi, Marco; Nasuti, Francesco; Di Matteo, Francesco; Steelant, Johan

2017-10-01

An investigation on the low frequency combustion instabilities due to the interaction of combustion chamber and feed line dynamics in a liquid rocket engine is carried out implementing a specific module in the system analysis software EcosimPro. The properties of the selected double time lag model are identified according to the two classical assumptions of constant and variable time lag. Module capabilities are evaluated on a literature experimental set up consisting of a combustion chamber decoupled from the upstream feed lines. The computed stability map results to be in good agreement with both experimental data and analytical models. Moreover, the first characteristic frequency of the engine is correctly predicted, giving confidence on the use of the module for the analysis of chugging instabilities. As an example of application, a study is carried out on the influence of the feed lines on the system stability, correctly capturing that the lines extend the stable regime of the combustion chamber and that the propellant domes play a key role in coupling the dynamics of combustion chamber and feed lines. A further example is presented to discuss on the role of pressure growth rate and of the combustion chamber properties on the possible occurrence of chug instability during engine start-up and on the conditions that lead to its damping or growth.

Dynamic Decision Making under Uncertainty and Partial Information

DTIC Science & Technology

2017-01-30

order to address these problems, we investigated efficient computational methodologies for dynamic decision making under uncertainty and partial...information. In the course of this research, we developed and studied efficient simulation-based methodologies for dynamic decision making under...uncertainty and partial information; (ii) studied the application of these decision making models and methodologies to practical problems, such as those

Deformations of free jets

NASA Astrophysics Data System (ADS)

Paruchuri, Srinivas

This thesis studies three different problems. First we demonstrate that a flowing liquid jet can be controllably split into two separate subfilaments through the applications of a sufficiently strong tangential stress to the surface of the jet. In contrast, normal stresses can never split a liquid jet. We apply these results to observations of uncontrolled splitting of jets in electric fields. The experimental realization of controllable jet splitting would provide an entirely novel route for producing small polymeric fibers. In the second chapter we present an analytical model for the bending of liquid jets and sheets from temperature gradients, as recently observed by Chwalek et al. [Phys. Fluids, 14, L37 (2002)]. The bending arises from a local couple caused by Marangoni forces. The dependence of the bending angle on experimental parameters is presented, in qualitative agreement with reported experiments. The methodology gives a simple framework for understanding the mechanisms for jet and sheet bending. In chapter 4 we address the discrepancy between hydrodynamic theory of liquid jets, and the snap-off of narrow liquid jets observed in molecular dynamics (MD) simulations [23]. This has been previously attributed to the significant role of thermal fluctuations in nanofluidic systems. We argue that hydrodynamic description of such systems should include corrections to the Laplace pressure which result from the failure of the sharp interface assumption when the jet diameter becomes small enough. We show that this effect can in principle give rise to jet shapes similar to those observed in MD simulations, even when thermal fluctuations are completely neglected. Finally we summarize an algorithm developed to simulate droplet impact on a smooth surface.

Dynamics and statics of nonaxisymmetric and symmetric liquid bridges

NASA Technical Reports Server (NTRS)

Alexander, J. Iwan D.; Resnick, Andrew H.; Kaukler, William F.; Zhang, Yiqiang

1994-01-01

This program of theoretical and experimental ground-based research focuses on the understanding of the dynamics and stability limits of nonaxisymmetric and symmetric liquid bridges. There are three basic objectives: First, to determine the stability limits of nonaxisymmetric liquid bridges held between non-coaxial parallel disks, Second, to examine the dynamics of nonaxisymmetric bridges and nonaxisymmetric oscillations of initially axisymmetric bridges. The third objective is to experimentally investigate the vibration sensitivity of liquid bridges under terrestrial and low gravity conditions. Some of these experiments will require a low gravity environment and the ground-based research will culminate in a definitive flight experiment.

Liquid Dynamics in high melting materials studied by inelastic X-ray scattering

NASA Astrophysics Data System (ADS)

Sinn, Harald; Alatas, Ahmet; Said, Ayman; Alp, Esen E.; Price, David L.; Saboungi, Marie Louis; Scheunemann, Richard

2004-03-01

The transport properties of high melting materials are of interest for a variety of applications, including geo-sciences, nuclear waste confinement and aerospace technology. While traditional methods of measuring transport properties are often extremely difficult due to the high reactivity of the melts, the combination of containerless levitation and inelastic X-ray scattering offers new insights in the microscopic dynamics of these liquids. Data on the dynamic structure factor of liquid aluminum oxide and liquid boron between 2000-2800 degree Celsius are discussed and related to several macroscopic quantities like sound velocity, viscosity and diffusion.

A Molecular Dynamics Study of the Structure-Dynamics Relationships of Supercooled Liquids and Glasses

NASA Astrophysics Data System (ADS)

Soklaski, Ryan

Central to the field of condensed matter physics is a decades old outstanding problem in the study of glasses -- namely explaining the extreme slowing of dynamics in a liquid as it is supercooled towards the so-called glass transition. Efforts to universally describe the stretched relaxation processes and heterogeneous dynamics that characteristically develop in supercooled liquids remain divided in both their approaches and successes. Towards this end, a consensus on the role that atomic and molecular structures play in the liquid is even more tenuous. However, mounting material science research efforts have culminated to reveal that the vast diversity of metallic glass species and their properties are rooted in an equally-broad set of structural archetypes. Herein lies the motivation of this dissertation: the detailed information available regarding the structure-property relationships of metallic glasses provides a new context in which one can study the evolution of a supercooled liquid by utilizing a structural motif that is known to dominate the glass. Cu64Zr36 is a binary alloy whose good glass-forming ability and simple composition makes it a canonical material to both empirical and numerical studies. Here, we perform classical molecular dynamics simulations and conduct a comprehensive analysis of the dynamical regimes of liquid Cu64Zr36, while focusing on the roles played by atomic icosahedral ordering -- a structural motif which ultimately percolates the glass' structure. Large data analysis techniques are leveraged to obtain uniquely detailed structural and dynamical information in this context. In doing so, we develop the first account of the origin of icosahedral order in this alloy, revealing deep connections between this incipient structural ordering, frustration-limited domain theory, and recent important empirical findings that are relevant to the nature of metallic liquids at large. Furthermore, important dynamical landmarks such as the breakdown of the Stokes-Einstein relationship, the decoupling of particle diffusivities, and the development of general "glassy" relaxation features are found to coincide with successive manifestation of icosahedral ordering that arise as the liquid is supercooled. Remarkably, we detect critical-like features in the growth of the icosahedron network, with signatures that suggest that a liquid-liquid phase transition may occur in the deeply supercooled regime to precede glass formation. Such a transition is predicted to occur in many supercooled liquids, although explicit evidence of this phenomenon in realistic systems is scarce. Ultimately this work concludes that icosahedral order characterizes all dynamical regimes of Cu64Zr 36, demonstrating the importance and utility of studying supercooled liquids in the context of locally-preferred structure. More broadly, it serves to confirm and inform recent theoretical and empirical findings that are central to understanding the physics underlying the glass transition.

An ab initio study of the structure and dynamics of bulk liquid Ag and its liquid-vapor interface

NASA Astrophysics Data System (ADS)

Gonzalez Del Rio, Beatriz; Gonzalez Tesedo, Luis Enrique; Gonzalez Fernandez, David Jose

Several static and dynamic properties of bulk liquid Ag at a thermodynamic state near its triple point have been calculated by means of ab initio molecular dynamics simulations. The calculated static structure shows a very good agreement with the available experimental data. The dynamical structure reveals collective density excitations with an associated dispersion relation which points to a small positive dispersion. Results are also reported at a slightly higher temperature in order to study the structure of the free liquid surface. The ionic density profile shows an oscillatory behaviour with two different wavelenghts, as the spacing between the outer and first inner layer is different from that between the other inner layers.

Liquid Aluminum: Atomic diffusion and viscosity from ab initio molecular dynamics

PubMed Central

Jakse, Noel; Pasturel, Alain

2013-01-01

We present a study of dynamic properties of liquid aluminum using density-functional theory within the local-density (LDA) and generalized gradient (GGA) approximations. We determine the temperature dependence of the self-diffusion coefficient as well the viscosity using direct methods. Comparisons with experimental data favor the LDA approximation to compute dynamic properties of liquid aluminum. We show that the GGA approximation induce more important backscattering effects due to an enhancement of the icosahedral short range order (ISRO) that impact directly dynamic properties like the self-diffusion coefficient. All these results are then used to test the Stokes-Einstein relation and the universal scaling law relating the diffusion coefficient and the excess entropy of a liquid. PMID:24190311

Cork-based activated carbons as supported adsorbent materials for trace level analysis of ibuprofen and clofibric acid in environmental and biological matrices.

PubMed

Neng, N R; Mestre, A S; Carvalho, A P; Nogueira, J M F

2011-09-16

In this contribution, powdered activated carbons (ACs) from cork waste were supported for bar adsorptive micro-extraction (BAμE), as novel adsorbent phases for the analysis of polar compounds. By combining this approach with liquid desorption followed by high performance liquid chromatography with diode array detection (BAμE(AC)-LD/HPLC-DAD), good analytical performance was achieved using clofibric acid (CLOF) and ibuprofen (IBU) model compounds in environmental and biological matrices. Assays performed on 30 mL water samples spiked at the 25.0 μg L(-1) level yielded recoveries around 80% for CLOF and 95% for IBU, under optimized experimental conditions. The ACs textural and surface chemistry properties were correlated with the results obtained. The analytical performance showed good precision (<15%), suitable detection limits (0.24 and 0.78 μg L(-1) for CLOF and IBU, respectively) and good linear dynamic ranges (r(2)>0.9922) from 1.0 to 600.0 μg L(-1). By using the standard addition methodology, the application of the present approach to environmental water and urine matrices allowed remarkable performance at the trace level. The proposed methodology proved to be a viable alternative for acidic pharmaceuticals analysis, showing to be easy to implement, reliable, sensitive and requiring low sample volume to monitor these priority compounds in environmental and biological matrices. Copyright © 2011 Elsevier B.V. All rights reserved.

Determination of phenol compounds in surface water matrices by bar adsorptive microextraction-high performance liquid chromatography-diode array detection.

PubMed

Neng, Nuno R; Nogueira, José M F

2014-07-03

Bar adsorptive microextraction combined with liquid desorption followed by high performance liquid chromatography with diode array detection (BAµE-LD/HPLC-DAD) is proposed for the determination of trace levels of five phenol compounds (3-nitrophenol, 4-nitrophenol, bisphenol-A, 4-n-octylphenol and 4-n-nonylphenol) in surface water matrices. By using a polystyrene-divinylbenzene copolymer (PS-DVB) sorbent phase, high selectivity and efficiency is achieved even against polydimethylsiloxane through stir bar sorptive extraction. Assays performed by BAµE(PS-DVB)-LD/HPLC-DAD on 25 mL water samples spiked at the 10.0 µg/L levels yielded recoveries over 88.0%±5.7% for all five analytes, under optimized experimental conditions. The analytical performance showed good precision (RSD<15%), detection limits of 0.25 µg/L and linear dynamic ranges (1.0-25.0 μg/L) with determination coefficient higher than 0.9904. By using the standard addition method, the application of the present method to surface water matrices allowed very good performances at the trace level. The proposed methodology proved to be a suitable alternative to monitor phenol compounds in surface water matrices, showing to be easy to implement, reliable, sensitive and requiring a low sample volume.

Steady-state hydrodynamic instabilities of active liquid crystals: hybrid lattice Boltzmann simulations.

PubMed

Marenduzzo, D; Orlandini, E; Cates, M E; Yeomans, J M

2007-09-01

We report hybrid lattice Boltzmann (HLB) simulations of the hydrodynamics of an active nematic liquid crystal sandwiched between confining walls with various anchoring conditions. We confirm the existence of a transition between a passive phase and an active phase, in which there is spontaneous flow in the steady state. This transition is attained for sufficiently "extensile" rods, in the case of flow-aligning liquid crystals, and for sufficiently "contractile" ones for flow-tumbling materials. In a quasi-one-dimensional geometry, deep in the active phase of flow-aligning materials, our simulations give evidence of hysteresis and history-dependent steady states, as well as of spontaneous banded flow. Flow-tumbling materials, in contrast, rearrange themselves so that only the two boundary layers flow in steady state. Two-dimensional simulations, with periodic boundary conditions, show additional instabilities, with the spontaneous flow appearing as patterns made up of "convection rolls." These results demonstrate a remarkable richness (including dependence on anchoring conditions) in the steady-state phase behavior of active materials, even in the absence of external forcing; they have no counterpart for passive nematics. Our HLB methodology, which combines lattice Boltzmann for momentum transport with a finite difference scheme for the order parameter dynamics, offers a robust and efficient method for probing the complex hydrodynamic behavior of active nematics.

Electric field stabilization of viscous liquid layers coating the underside of a surface

NASA Astrophysics Data System (ADS)

Anderson, Thomas G.; Cimpeanu, Radu; Papageorgiou, Demetrios T.; Petropoulos, Peter G.

2017-05-01

We investigate the electrostatic stabilization of a viscous thin film wetting the underside of a horizontal surface in the presence of an electric field applied parallel to the surface. The model includes the effect of bounding solid dielectric regions above and below the liquid-air system that are typically found in experiments. The competition between gravitational forces, surface tension, and the nonlocal effect of the applied electric field is captured analytically in the form of a nonlinear evolution equation. A semispectral solution strategy is employed to resolve the dynamics of the resulting partial differential equation. Furthermore, we conduct direct numerical simulations (DNS) of the Navier-Stokes equations using the volume-of-fluid methodology and assess the accuracy of the obtained solutions in the long-wave (thin-film) regime when varying the electric field strength from zero up to the point when complete stabilization occurs. We employ DNS to examine the limitations of the asymptotically derived behavior as the liquid layer thickness increases and find excellent agreement even beyond the regime of strict applicability of the asymptotic solution. Finally, the asymptotic and computational approaches are utilized to identify robust and efficient active control mechanisms allowing the manipulation of the fluid interface in light of engineering applications at small scales, such as mixing.

Development of a dispersive liquid-liquid microextraction method using a lighter-than-water ionic liquid for the analysis of polycyclic aromatic hydrocarbons in water.

PubMed

Medina, Giselle S; Reta, Mario

2016-11-01

A dispersive liquid-liquid microextraction method using a lighter-than-water phosphonium-based ionic liquid for the extraction of 16 polycyclic aromatic hydrocarbons from water samples has been developed. The extracted compounds were analyzed by liquid chromatography coupled to fluorescence/diode array detectors. The effects of several experimental parameters on the extraction efficiency, such as type and volume of ionic liquid and disperser solvent, type and concentration of salt in the aqueous phase and extraction time, were investigated and optimized. Three phosphonium-based ionic liquids were assayed, obtaining larger extraction efficiencies when trihexyl-(tetradecyl)phosphonium bromide was used. The optimized methodology requires a few microliters of a lighter-than-water phosphonium-based ionic liquid, which allows an easy separation of the extraction solvent phase. The obtained limits of detection were between 0.02 and 0.56 μg/L, enrichment factors between 109 and 228, recoveries between 60 and 108%, trueness between 0.4 and 9.9% and reproducibility values between 3 and 12% were obtained. These figures of merit combined with the simplicity, rapidity and low cost of the analytical methodology indicate that this is a viable and convenient alternative to the methods reported in the literature. The developed method was used to analyze polycyclic aromatic hydrocarbons in river water samples. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Liquid crystals of carbon nanotubes and graphene.

PubMed

Zakri, Cécile; Blanc, Christophe; Grelet, Eric; Zamora-Ledezma, Camilo; Puech, Nicolas; Anglaret, Eric; Poulin, Philippe

2013-04-13

Liquid crystal ordering is an opportunity to develop novel materials and applications with spontaneously aligned nanotubes or graphene particles. Nevertheless, achieving high orientational order parameter and large monodomains remains a challenge. In addition, our restricted knowledge of the structure of the currently available materials is a limitation for fundamental studies and future applications. This paper presents recent methodologies that have been developed to achieve large monodomains of nematic liquid crystals. These allow quantification and increase of their order parameters. Nematic ordering provides an efficient way to prepare conductive films that exhibit anisotropic properties. In particular, it is shown how the electrical conductivity anisotropy increases with the order parameter of the nematic liquid crystal. The order parameter can be tuned by controlling the length and entanglement of the nanotubes. In the second part of the paper, recent results on graphene liquid crystals are reported. The possibility to obtain water-based liquid crystals stabilized by surfactant molecules is demonstrated. Structural and thermodynamic characterizations provide indirect but statistical information on the dimensions of the graphene flakes. From a general point of view, this work presents experimental approaches to optimize the use of nanocarbons as liquid crystals and provides new methodologies for the still challenging characterization of such materials.

Unconventional Liquid Flow in Low-Permeability Media: Theory and Revisiting Darcy's Law

NASA Astrophysics Data System (ADS)

Liu, H. H.; Chen, J.

2017-12-01

About 80% of fracturing fluid remains in shale formations after hydraulic fracturing and the flow back process. It is critical to understand and accurately model the flow process of fracturing fluids in a shale formation, because the flow has many practical applications for shale gas recovery. Owing to the strong solid-liquid interaction in low-permeability media, Darcy's law is not always adequate for describing liquid flow process in a shale formation. This non-Darcy flow behavior (characterized by nonlinearity of the relationship between liquid flux and hydraulic gradient), however, has not been given enough attention in the shale gas community. The current study develops a systematic methodology to address this important issue. We developed a phenomenological model for liquid flow in shale (in which liquid flux is a power function of pressure gradient), an extension of the conventional Darcy's law, and also a methodology to estimate parameters for the phenomenological model from spontaneous imbibition tests. The validity of our new developments is verified by satisfactory comparisons of theoretical results and observations from our and other research groups. The relative importance of this non-Darcy liquid flow for hydrocarbon production in unconventional reservoirs remains an issue that needs to be further investigated.

Experimental evidence of a liquid-liquid transition in interfacial water

NASA Astrophysics Data System (ADS)

Zanotti, J.-M.; Bellissent-Funel, M.-C.; Chen, S.-H.

2005-07-01

At ambient pressure, bulk liquid water shows an anomalous increase of thermodynamic quantities and apparent divergences of dynamic properties on approaching a temperature Ts of 228 K. At normal pressure, supercooled water spontaneously freezes below the homogeneous nucleation temperature, TH = 235 K. Upon heating, the two forms of Amorphous Solid Water (ASW), LDA (Low Density Amorphous Ice) and HDA (High Density Amorphous Ice), crystallise above TX = 150 K. As a consequence, up to now no experiment has been able to explore the properties of liquid water in this very interesting temperature range between 150 and 235 K. We present nanosecond-time-scale measurements of local rotational and translational dynamics of interfacial, non-crystalline, water from 77 to 280 K. These experimental dynamic results are combined with calorimetric and diffraction data to show that after exhibiting a glass transition at 165 K, interfacial water experiences a first-order liquid-liquid transition at 240 K from a low-density to a high-density liquid. This is the first direct evidence of the existence of a liquid-liquid transition involving water.

Dynamic thermal expansivity of liquids near the glass transition.

PubMed

Niss, Kristine; Gundermann, Ditte; Christensen, Tage; Dyre, Jeppe C

2012-04-01

Based on previous works on polymers by Bauer et al. [Phys. Rev. E 61, 1755 (2000)], this paper describes a capacitative method for measuring the dynamical expansion coefficient of a viscous liquid. Data are presented for the glass-forming liquid tetramethyl tetraphenyl trisiloxane (DC704) in the ultraviscous regime. Compared to the method of Bauer et al., the dynamical range has been extended by making time-domain experiments and by making very small and fast temperature steps. The modeling of the experiment presented in this paper includes the situation in which the capacitor is not full because the liquid contracts when cooling from room temperature down to around the glass-transition temperature, which is relevant when measuring on a molecular liquid rather than a polymer.

Dynamics of a Room Temperature Ionic Liquid in Supported Ionic Liquid Membranes vs the Bulk Liquid: 2D IR and Polarized IR Pump-Probe Experiments.

PubMed

Shin, Jae Yoon; Yamada, Steven A; Fayer, Michael D

2017-01-11

Supported ionic liquid membranes (SILMs) are membranes that have ionic liquids impregnated in their pores. SILMs have been proposed for advanced carbon capture materials. Two-dimensional infrared (2D IR) and polarization selective IR pump-probe (PSPP) techniques were used to investigate the dynamics of reorientation and spectral diffusion of the linear triatomic anion, SeCN - , in poly(ether sulfone) (PES) membranes and room-temperature ionic liquid (RTIL), 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (EmimNTf 2 ). The dynamics in the bulk EmimNTf 2 were compared to its dynamics in the SILM samples. Two PES membranes, PES200 and PES30, have pores with average sizes, ∼300 nm and ∼100 nm, respectively. Despite the relatively large pore sizes, the measurements reveal that the reorientation of SeCN - and the RTIL structural fluctuations are substantially slower in the SILMs than in the bulk liquid. The complete orientational randomization, slows from 136 ps in the bulk to 513 ps in the PES30. 2D IR measurements yield three time scales for structural spectral diffusion (SSD), that is, the time evolution of the liquid structure. The slowest decay constant increases from 140 ps in the bulk to 504 ps in the PES200 and increases further to 1660 ps in the PES30. The results suggest that changes at the interface propagate out and influence the RTIL structural dynamics even more than a hundred nanometers from the polymer surface. The differences between the IL dynamics in the bulk and in the membranes suggest that studies of bulk RTIL properties may be poor guides to their use in SILMs in carbon capture applications.

Fragmentation analysis of α-induced reactions using clusterization approach

NASA Astrophysics Data System (ADS)

Kaur, Amandeep; Sharma, Manoj K.

2018-01-01

The dynamics of α-induced reactions are worked out over an incident beam energy Eα ∼ 10- 15 MeV using targets of different masses. The decay patterns of odd mass compound systems 117Sb*, 145Pm* and 191Ir* formed in α +113In, α +141Pr and α +187Re reactions are investigated in view of n-evaporation data. The methodology of collective clusterization is applied by optimizing the neck-length parameter ΔR and the DCM calculated cross-sections find nice agreement with the experimental data. The resulting compound systems with ACN = 117- 191 cover a wide range of compound nucleus mass, and hence give an opportunity to explore various aspects related to the dynamics involved. Moreover the neutron-proton asymmetry dependence is explored in terms of the Bulk constant (α) (in the liquid drop binding energy expression) and radius term Ri and its consequent influence on the fragmentation structure of these compound systems is investigated.

Swirl-Stabilized Injector Flow and Combustion Dynamics for Liquid Propellants at Supercritical Conditions

DTIC Science & Technology

2007-02-08

was employed to study the vapor cavitation during liquid carbon dioxide expansion through a sharp-orifice nozzle. Numerical experiments demonstrated...Combustion Dynamics for 6b. GRANT NUMBER Liquid Propellants at Supercritical Conditions FA9550-04-1-0014 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) 5d. PROJECT...fundamental knowledge of supercritical combustion of liquid propellants under conditions representative of contemporary rocket engines. Both shear and

The Computer Simulation of Liquids by Molecular Dynamics.

ERIC Educational Resources Information Center

Smith, W.

1987-01-01

Proposes a mathematical computer model for the behavior of liquids using the classical dynamic principles of Sir Isaac Newton and the molecular dynamics method invented by other scientists. Concludes that other applications will be successful using supercomputers to go beyond simple Newtonian physics. (CW)

Liquid crystal droplet formation and anchoring dynamics in a microfluidic device

NASA Astrophysics Data System (ADS)

Steinhaus, Ben; Shen, Amy; Feng, James; Link, Darren

2004-11-01

Liquid crystal drops dispersed in a continuous phase of silicon oil are generated with a narrow distribution in droplet size in microfluidic devices both above and below the nematic to isotropic transition temperature. For these two cases, we observe not only the different LC droplet generation and coalescence dynamics, but also distinct droplet morphology. Our experiments show that the nematic liquid crystalline order is important for the LC droplet formation and anchoring dynamics.

Dynamic wetting of a liquid film in a vertical hydrophobic tube

NASA Astrophysics Data System (ADS)

Pigeonneau, Franck; Hayoun, Pascaline; Barthel, Etienne; Lequeux, Francois; Verneuil, Emilie; Letailleur, Alban; Teisseire, Jeremie; Saint-Gobain Recherche Collaboration; Espci-Physico-Chimie Des Polymeres Et Milieux Disperses Collaboration; Surface Du Verre Et Interfaces Collaboration

2016-11-01

The drop of a liquid plug through a tube occurs for instance in vending machine. In such a system, the fouling is linked to the creation of the liquid film at the rear of the liquid plug. Consequently, the conditions leading to the film creation are important to know. We study numerically the dynamic wetting transition of a liquid plug undergoing gravity on hydrophobic surface in a vertical tube. Using a lubrication theory, the liquid film thickness obeys the mass conservation equation with a volume flow rate depending on the relative motion of the tube, capillary and gravity forces. An ad hoc friction at the triple line is used to take into account the wetting dynamics. The lubrication equation is solved using a finite difference technique in space and a time integrator for stiff system with an adaptive time step. The numerical results are compared to experimental data. The complex film morphology due to the transients and the critical slowing down at the dynamic transition are reproduced. However, several experimental features are not predicted numerically especially the width of the transition. Our preliminary calculations suggest that the dispersion relation of the liquid film mode can explain the discrepancy.

A New Methodology for Simultaneous Multi-layer Retrievals of Ice and Liquid Water Cloud Properties

NASA Astrophysics Data System (ADS)

Sourdeval, O.; Labonnote, L.; Baran, A. J.; Brogniez, G.

2014-12-01

It is widely recognized that the study of clouds has nowadays become one of the major concern of the climate research community. Consequently, a multitude of retrieval methodologies have been developed during the last decades in order to obtain accurate retrievals of cloud properties that can be supplied to climate models. Most of the current methodologies have proven to be satisfactory for separately retrieving ice or liquid cloud properties, but very few of them have attempted simultaneous retrievals of these two cloud types. Recent studies nevertheless show that the omission of one of these layers can have strong consequences on the retrievals and their accuracy. In this study, a new methodology that simultaneously retrieves the properties of ice and liquid clouds is presented. The optical thickness and the effective radius of up to two liquid cloud layers and the ice water path of one ice cloud layer are simultaneously retrieved, along with an accurate estimation of their uncertainties. Radiometric measurements ranging from the visible to the thermal infrared are used for performing the retrievals. In order to quantify the capabilities and limitations of our methodology, the results of a theoretical information content analysis are first presented. This analysis allows obtaining an a priori understanding of how much information should be expected on each of the retrieval parameters in different atmospheric conditions, and which set of channels is likely to provide this information. After such theoretical considerations, global retrievals corresponding to several months of A-Train data are presented. Comparisons of our retrievals with operational products from active and passive instruments are effectuated and show good global agreements. These comparisons are useful for validating our retrievals but also for testing how operational products can be influenced by multi-layer configurations.

A solid phase extraction-ion chromatography with conductivity detection procedure for determining cationic surfactants in surface water samples.

PubMed

Olkowska, Ewa; Polkowska, Żaneta; Namieśnik, Jacek

2013-11-15

A new analytical procedure for the simultaneous determination of individual cationic surfactants (alkyl benzyl dimethyl ammonium chlorides) in surface water samples has been developed. We describe this methodology for the first time: it involves the application of solid phase extraction (SPE-for sample preparation) coupled with ion chromatography-conductivity detection (IC-CD-for the final determination). Mean recoveries of analytes between 79% and 93%, and overall method quantification limits in the range from 0.0018 to 0.038 μg/mL for surface water and CRM samples were achieved. The methodology was applied to the determination of individual alkyl benzyl quaternary ammonium compounds in environmental samples (reservoir water) and enables their presence in such types of waters to be confirmed. In addition, it is a simpler, less time-consuming, labour-intensive, avoiding use of toxic chloroform and significantly less expensive methodology than previously described approaches (liquid-liquid extraction coupled with liquid chromatography-mass spectrometry). Copyright © 2013 Elsevier B.V. All rights reserved.

Vibrations of bioionic liquids by ab initio molecular dynamics and vibrational spectroscopy.

PubMed

Tanzi, Luana; Benassi, Paola; Nardone, Michele; Ramondo, Fabio

2014-12-26

Density functional theory and vibrational spectroscopy are used to investigate a class of bioionic liquids consisting of a choline cation and carboxylate anions. Through quantum mechanical studies of motionless ion pairs and molecular dynamics of small portions of the liquid, we have characterized important structural features of the ionic liquid. Hydrogen bonding produces stable ion pairs in the liquid and induces vibrational features of the carboxylate groups comparable with experimental results. Infrared and Raman spectra of liquids have been measured, and main bands have been assigned on the basis of theoretical spectra.

Phase behavior of metastable liquid silicon at negative pressure: Ab initio molecular dynamics

NASA Astrophysics Data System (ADS)

Zhao, G.; Yu, Y. J.; Yan, J. L.; Ding, M. C.; Zhao, X. G.; Wang, H. Y.

2016-04-01

Extensive first-principle molecular dynamics simulations are performed to study the phase behavior of metastable liquid Si at negative pressure. Our results show that the high-density liquid (HDL) and HDL-vapor spinodals indeed form a continuous reentrant curve and the liquid-liquid critical point seems to just coincide with its minimum. The line of density maxima also has a strong tendency to pass through this minimum. The phase behaviour of metastable liquid Si therefore tends to be a critical-point-free scenario rather than a second-critical-point one based on SW potential.

Study on dynamic deformation synchronized measurement technology of double-layer liquid surfaces

NASA Astrophysics Data System (ADS)

Tang, Huiying; Dong, Huimin; Liu, Zhanwei

2017-11-01

Accurate measurement of the dynamic deformation of double-layer liquid surfaces plays an important role in many fields, such as fluid mechanics, biomechanics, petrochemical industry and aerospace engineering. It is difficult to measure dynamic deformation of double-layer liquid surfaces synchronously for traditional methods. In this paper, a novel and effective method for full-field static and dynamic deformation measurement of double-layer liquid surfaces has been developed, that is wavefront distortion of double-wavelength transmission light with geometric phase analysis (GPA) method. Double wavelength lattice patterns used here are produced by two techniques, one is by double wavelength laser, and the other is by liquid crystal display (LCD). The techniques combine the characteristics such as high transparency, low reflectivity and fluidity of liquid. Two color lattice patterns produced by laser and LCD were adjusted at a certain angle through the tested double-layer liquid surfaces simultaneously. On the basis of the refractive indexes difference of two transmitted lights, the double-layer liquid surfaces were decoupled with GPA method. Combined with the derived relationship between phase variation of transmission-lattice patterns and out-of plane heights of two surfaces, as well as considering the height curves of the liquid level, the double-layer liquid surfaces can be reconstructed successfully. Compared with the traditional measurement method, the developed method not only has the common advantages of the optical measurement methods, such as high-precision, full-field and non-contact, but also simple, low cost and easy to set up.

Integrated Design Methodology for Highly Reliable Liquid Rocket Engine

NASA Astrophysics Data System (ADS)

Kuratani, Naoshi; Aoki, Hiroshi; Yasui, Masaaki; Kure, Hirotaka; Masuya, Goro

The Integrated Design Methodology is strongly required at the conceptual design phase to achieve the highly reliable space transportation systems, especially the propulsion systems, not only in Japan but also all over the world in these days. Because in the past some catastrophic failures caused some losses of mission and vehicle (LOM/LOV) at the operational phase, moreover did affect severely the schedule delays and cost overrun at the later development phase. Design methodology for highly reliable liquid rocket engine is being preliminarily established and investigated in this study. The sensitivity analysis is systematically performed to demonstrate the effectiveness of this methodology, and to clarify and especially to focus on the correlation between the combustion chamber, turbopump and main valve as main components. This study describes the essential issues to understand the stated correlations, the need to apply this methodology to the remaining critical failure modes in the whole engine system, and the perspective on the engine development in the future.

Ionic Liquid-Liquid Chromatography: A New General Purpose Separation Methodology.

PubMed

Brown, Leslie; Earle, Martyn J; Gîlea, Manuela A; Plechkova, Natalia V; Seddon, Kenneth R

2017-08-10

Ionic liquids can form biphasic solvent systems with many organic solvents and water, and these solvent systems can be used in liquid-liquid separations and countercurrent chromatography. The wide range of ionic liquids that can by synthesised, with specifically tailored properties, represents a new philosophy for the separation of organic, inorganic and bio-based materials. A customised countercurrent chromatograph has been designed and constructed specifically to allow the more viscous character of ionic liquid-based solvent systems to be used in a wide variety of separations (including transition metal salts, arenes, alkenes, alkanes, bio-oils and sugars).

Characteristics of sequential swallowing of liquids in young and elderly adults: an integrative review.

PubMed

Veiga, Helena Perrut; Bianchini, Esther Mandelbaum Gonçalves

2012-01-01

To perform an integrative review of studies on liquid sequential swallowing, by characterizing the methodology of the studies and the most important findings in young and elderly adults. Review of the literature written in English and Portuguese on PubMed, LILACS, SciELO and MEDLINE databases, within the past twenty years, available fully, using the following uniterms: sequential swallowing, swallowing, dysphagia, cup, straw, in various combinations. Research articles with a methodological approach on the characterization of liquid sequential swallowing by young and/or elderly adults, regardless of health condition, excluding studies involving only the esophageal phase. The following research indicators were applied: objectives, number and gender of participants; age group; amount of liquid offered; intake instruction; utensil used, methods and main findings. 18 studies met the established criteria. The articles were categorized according to the sample characterization and the methodology on volume intake, utensil used and types of exams. Most studies investigated only healthy individuals, with no swallowing complaints. Subjects were given different instructions as to the intake of all the volume: usual manner, continually, as rapidly as possible. The findings about the characterization of sequential swallowing were varied and described in accordance with the objectives of each study. It found great variability in the methodology employed to characterize the sequential swallowing. Some findings are not comparable, and sequential swallowing is not studied in most swallowing protocols, without consensus on the influence of the utensil.

Stability limits and dynamics of nonaxisymmetric liquid bridges

NASA Technical Reports Server (NTRS)

Alexander, J. Iwan D.; Resnik, Andy; Kaukler, William F.

1993-01-01

This program of theoretical and experimental ground-based and low gravity research is focussed on the understanding of the dynamics and stability limits of nonaxisymmetric liquid bridges. There are three basic objectives to the proposed work: (1) to determine the stability limits of nonaxisymmetric liquid bridges held between non-coaxially aligned disks; (2) to examine the dynamics of nonaxisymmetric bridges and nonaxisymmetric oscillations of initially axisymmetric bridges (some of these experiments require a low gravity environment and the ground-based research will culminate in a definitive flight experiment); and (3) to experimentally investigate the vibration sensitivity of liquid bridges under terrestrial and low gravity conditions.

Heterogeneous dynamics of ionic liquids: A four-point time correlation function approach

NASA Astrophysics Data System (ADS)

Liu, Jiannan; Willcox, Jon A. L.; Kim, Hyung J.

2018-05-01

Many ionic liquids show behavior similar to that of glassy systems, e.g., large and long-lasted deviations from Gaussian dynamics and clustering of "mobile" and "immobile" groups of ions. Herein a time-dependent four-point density correlation function—typically used to characterize glassy systems—is implemented for the ionic liquids, choline acetate, and 1-butyl-3-methylimidazolium acetate. Dynamic correlation beyond the first ionic solvation shell on the time scale of nanoseconds is found in the ionic liquids, revealing the cooperative nature of ion motions. The traditional solvent, acetonitrile, on the other hand, shows a much shorter length-scale that decays after a few picoseconds.

Advanced proteomic liquid chromatography

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

Xie, Fang; Smith, Richard D.; Shen, Yufeng

2012-10-26

Liquid chromatography coupled with mass spectrometry is the predominant platform used to analyze proteomics samples consisting of large numbers of proteins and their proteolytic products (e.g., truncated polypeptides) and spanning a wide range of relative concentrations. This review provides an overview of advanced capillary liquid chromatography techniques and methodologies that greatly improve separation resolving power and proteomics analysis coverage, sensitivity, and throughput.

78 FR 36625 - Self-Regulatory Organizations; Chicago Mercantile Exchange Inc.; Notice of Designation of a...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-06-18

...\\ and Rule 19b-4 thereunder,\\2\\ a proposed rule change to make adjustments to the liquidity risk factor... liquidity risk factor component. The proposed rule change was published for comment in the Federal Register... on Proposed Rule Change Related to the Liquidity Factor of CME's CDS Margin Methodology June 12, 2013...

Theoretical investigation of the force and dynamically coupled torsional-axial-lateral dynamic response of eared rotors

NASA Technical Reports Server (NTRS)

David, J. W.; Mitchell, L. D.

1982-01-01

Difficulties in solution methodology to be used to deal with the potentially higher nonlinear rotor equations when dynamic coupling is included. A solution methodology is selected to solve the nonlinear differential equations. The selected method was verified to give good results even at large nonlinearity levels. The transfer matrix methodology is extended to the solution of nonlinear problems.

Hyperthermal Carbon Dioxide Interactions with Self-Assembled Monolayer Surfaces

DTIC Science & Technology

2013-09-08

comparison of the scattering behavior from the liquid and semi-solid surfaces to allow new insight into the pivotal initial step in gas -surface reaction...scattering dynamics of atoms and molecules on liquid and SAM surfaces, in order to deepen the understanding of gas -surface interactions at liquid and... gas - liquid and gas -SAM interface have developed a basic picture of the gas -surface collision dynamics. The previous experiments showed a bimodal

Dynamic Photonic Materials Based on Liquid Crystals (Postprint)

DTIC Science & Technology

2013-09-01

AFRL-RX-WP-JA-2015-0059 DYNAMIC PHOTONIC MATERIALS BASED ON LIQUID CRYSTALS (POSTPRINT) Luciano De Sio and Cesare Umeton University...ON LIQUID CRYSTALS (POSTPRINT) 5a. CONTRACT NUMBER In-House 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 61102F 6. AUTHOR(S) (see back...10.1016/B978-0-444-62644-8.00001-7. 14. ABSTRACT Liquid crystals, combining optical non-linearity and self-organizing properties with fluidity, and being

Brain Dynamics: Methodological Issues and Applications in Psychiatric and Neurologic Diseases

NASA Astrophysics Data System (ADS)

Pezard, Laurent

The human brain is a complex dynamical system generating the EEG signal. Numerical methods developed to study complex physical dynamics have been used to characterize EEG since the mid-eighties. This endeavor raised several issues related to the specificity of EEG. Firstly, theoretical and methodological studies should address the major differences between the dynamics of the human brain and physical systems. Secondly, this approach of EEG signal should prove to be relevant for dealing with physiological or clinical problems. A set of studies performed in our group is presented here within the context of these two problematic aspects. After the discussion of methodological drawbacks, we review numerical simulations related to the high dimension and spatial extension of brain dynamics. Experimental studies in neurologic and psychiatric disease are then presented. We conclude that if it is now clear that brain dynamics changes in relation with clinical situations, methodological problems remain largely unsolved.

[Studies on optimizing preparation technics of wumeitougu oral liquid by response surface methodology].

PubMed

Yu, Xiao-cui; Liu, Gao-feng; Wang, Xin

2011-02-01

To optimize the preparation technics of wumeitougu oral liquid (WTOL) by response surface methodology. Based on the single-factor tests, the times of WTOL extraction, alcohol precipitation concentration and pH value were selected as three factors for box-behnken central composite design. The response surface methodology was used to optimize the parameters of the preparation. Under the condition of extraction time 1.5 h, extraction times 2.772, the relative density 1.12, alcohol precipitation concentration 68.704%, and pH value 5.0, he theory highest content of Asperosaponin VI was up to 549.908 mg/L. Considering the actual situation, the conditions were amended to three extract times, alcohol precipitation concentration 69%, pH value 5.0, and the content of Dipsacaceae VI saponin examined was 548.63 mg/L which was closed to the theoretical value. The optimized preparation technics of WTOL by response surface methodology is reasonable and feasible.

Coherent X-ray Scattering from Liquid-Air Interfaces

NASA Astrophysics Data System (ADS)

Shpyrko, Oleg

Advances in synchrotron x-ray scattering techniques allow studies of structure and dynamics of liquid surfaces with unprecedented resolution. I will review x-ray scattering measurements of thermally excited capillary fluctuations in liquids, thin polymer liquid films and polymer surfaces in confined geometry. X-ray Diffuse scattering profile due to Debye-Waller like roughening of the surface allows to probe the distribution of capillary fluctuations over a wide range of length scales, while using X-ray Photon Correlation Spectroscopy (XPCS) one is able to directly couple to nanoscale dynamics of these surface fluctuations, over a wide range of temporal and spacial scales. I will also discuss recent XPCS measurements of lateral diffusion dynamics in Langmuir monolayers assembled at the liquid-air interface. This research was supported by NSF CAREER Grant 0956131.

Layered interfaces between immiscible liquids studied by density-functional theory and molecular-dynamics simulations.

PubMed

Geysermans, P; Elyeznasni, N; Russier, V

2005-11-22

We present a study of the structure in the interface between two immiscible liquids by density-functional theory and molecular-dynamics calculations. The liquids are modeled by Lennard-Jones potentials, which achieve immiscibility by suppressing the attractive interaction between unlike particles. The density profiles of the liquids display oscillations only in a limited part of the simple liquid-phase diagram (rho,T). When approaching the liquid-vapor coexistence, a significant depletion appears while the layering behavior of the density profile vanishes. By analogy with the liquid-vapor interface and the analysis of the adsorption this behavior is suggested to be strongly related to the drying transition.

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

Barbante, Paolo; Frezzotti, Aldo; Gibelli, Livio

The unsteady evaporation of a thin planar liquid film is studied by molecular dynamics simulations of Lennard-Jones fluid. The obtained results are compared with the predictions of a diffuse interface model in which capillary Korteweg contributions are added to hydrodynamic equations, in order to obtain a unified description of the liquid bulk, liquid-vapor interface and vapor region. Particular care has been taken in constructing a diffuse interface model matching the thermodynamic and transport properties of the Lennard-Jones fluid. The comparison of diffuse interface model and molecular dynamics results shows that, although good agreement is obtained in equilibrium conditions, remarkable deviationsmore » of diffuse interface model predictions from the reference molecular dynamics results are observed in the simulation of liquid film evaporation. It is also observed that molecular dynamics results are in good agreement with preliminary results obtained from a composite model which describes the liquid film by a standard hydrodynamic model and the vapor by the Boltzmann equation. The two mathematical model models are connected by kinetic boundary conditions assuming unit evaporation coefficient.« less

Liquid explosions induced by X-ray laser pulses

DOE PAGES

Stan, Claudiu A.; Milathianaki, Despina; Laksmono, Hartawan; ...

2016-05-23

Explosions are spectacular and intriguing phenomena that expose the dynamics of matter under extreme conditions. We investigated, using time-resolved imaging, explosions induced by ultraintense X-ray laser pulses in water drops and jets. Our observations revealed an explosive vaporization followed by high-velocity interacting flows of liquid and vapour, and by the generation of shock trains in the liquid jets. These flows are different from those previously observed in laser ablation, owing to a simpler spatial pattern of X-ray absorption. We show that the explosion dynamics in our experiments is consistent with a redistribution of absorbed energy, mediated by a pressure ormore » shock wave in the liquid, and we model the effects of explosions, including their adverse impact on X-ray laser experiments. As a result, X-ray laser explosions have predictable dynamics that may prove useful for controlling the state of pure liquids over broad energy scales and timescales, and for triggering pressure-sensitive molecular dynamics in solutions.« less

Unusual dynamic dewetting behavior of smooth perfluorinated hybrid films: potential advantages over conventional textured and liquid-infused perfluorinated surfaces.

PubMed

Urata, Chihiro; Masheder, Benjamin; Cheng, Dalton F; Hozumi, Atsushi

2013-10-08

From a viewpoint of reducing the burden on the environment and human health, an alternative method for preparing liquid-repellent surfaces without relying on the long perfluorocarbons (C((X-1)/2)F(X), X ≥ 17) has been strongly demanded lately. In this study, we have successfully demonstrated that dynamic dewettability toward various probe liquids (polar and nonpolar liquids with high or low surface tension) can be tuned by not only controlling surface chemistries (surface energies) but also the physical (solid-like or liquid-like) nature of the surface. We prepared smooth and transparent organic-inorganic hybrid films exhibiting unusual dynamic dewetting behavior toward various probe liquids using a simple sol-gel reaction based on the co-hydrolysis and co-condensation of a mixture including a range of perfluoroalkylsilanes (FASX, C((X-1)/2)F(X)CH2CH2Si(OR)3, where X = 3, 9, 13, and 17) and tetramethoxysilane (Si(OCH3)4, TMOS). Dynamic contact angle (CA) and substrate tilt angle (TA) measurements confirmed that our FASX-hybrid films exhibited excellent dynamic dewetting properties and were mostly independent of the length of perfluoroalkyl (Rf) groups. For example, 10 μL droplets of ultralow surface tension liquids (e.g., diethyl ether (γ = 16.26 dyn/cm) and n-pentane (γ = 15.51 dyn/cm)) could move easily on our FAS9-, FAS13-, and FAS17-hybrid film surfaces at low substrate TAs (<4°) without pinning. This is comparable or superior to the best perfluorinated textured and flat surfaces reported so far. This exceptional dynamic dewetting behavior appeared only when TMOS molecules were added to the precursor solutions; we assume this is due to co-condensed TMOS-derived silica species working as spacers between the neighboring Rf chains, enabling them to rotate freely and in doing so provide a surface with liquid-like properties. This led to the distinguished dynamic dewettability of our hybrid films, regardless of the small static CAs. Our FASX-hybrid films also displayed excellent chemical and physical durability against thermal stress (~250 °C), high-temperature (150 °C) oil vapor, and various other media (perfluoro liquid, boiling water, and weak acid) without degrading their dynamic dewettability. Such exceptional durability has been rarely seen on conventional perfluorinated surfaces reported so far.

New systematic methodology for incorporating dynamic heat transfer modelling in multi-phase biochemical reactors.

PubMed

Fernández-Arévalo, T; Lizarralde, I; Grau, P; Ayesa, E

2014-09-01

This paper presents a new modelling methodology for dynamically predicting the heat produced or consumed in the transformations of any biological reactor using Hess's law. Starting from a complete description of model components stoichiometry and formation enthalpies, the proposed modelling methodology has integrated successfully the simultaneous calculation of both the conventional mass balances and the enthalpy change of reaction in an expandable multi-phase matrix structure, which facilitates a detailed prediction of the main heat fluxes in the biochemical reactors. The methodology has been implemented in a plant-wide modelling methodology in order to facilitate the dynamic description of mass and heat throughout the plant. After validation with literature data, as illustrative examples of the capability of the methodology, two case studies have been described. In the first one, a predenitrification-nitrification dynamic process has been analysed, with the aim of demonstrating the easy integration of the methodology in any system. In the second case study, the simulation of a thermal model for an ATAD has shown the potential of the proposed methodology for analysing the effect of ventilation and influent characterization. Copyright © 2014 Elsevier Ltd. All rights reserved.

Two liquid states of matter: a dynamic line on a phase diagram.

PubMed

Brazhkin, V V; Fomin, Yu D; Lyapin, A G; Ryzhov, V N; Trachenko, K

2012-03-01

It is generally agreed that the supercritical region of a liquid consists of one single state (supercritical fluid). On the other hand, we show here that liquids in this region exist in two qualitatively different states: "rigid" and "nonrigid" liquids. Rigid to nonrigid transition corresponds to the condition τ≈τ(0), where τ is the liquid relaxation time and τ(0) is the minimal period of transverse quasiharmonic waves. This condition defines a new dynamic crossover line on the phase diagram and corresponds to the loss of shear stiffness of a liquid at all available frequencies and, consequently, to the qualitative change in many important liquid properties. We analyze this line theoretically as well as in real and model fluids and show that the transition corresponds to the disappearance of high-frequency sound, to the disappearance of roton minima, qualitative changes in the temperature dependencies of sound velocity, diffusion, viscous flow, and thermal conductivity, an increase in particle thermal speed to half the speed of sound, and a reduction in the constant volume specific heat to 2k(B) per particle. In contrast to the Widom line that exists near the critical point only, the new dynamic line is universal: It separates two liquid states at arbitrarily high pressure and temperature and exists in systems where liquid-gas transition and the critical point are absent altogether. We propose to call the new dynamic line on the phase diagram "Frenkel line".

Dynamic crossover in deeply cooled water confined in MCM-41 at 4 kbar and its relation to the liquid-liquid transition hypothesis

NASA Astrophysics Data System (ADS)

Wang, Zhe; Le, Peisi; Ito, Kanae; Leão, Juscelino B.; Tyagi, Madhusudan; Chen, Sow-Hsin

2015-09-01

With quasi-elastic neutron scattering, we study the single-particle dynamics of the water confined in a hydrophilic silica material, MCM-41, at 4 kbar. A dynamic crossover phenomenon is observed at 219 K. We compare this dynamic crossover with the one observed at ambient pressure and find that (a) above the crossover temperature, the temperature dependence of the characteristic relaxation time at ambient pressure exhibits a more evident super-Arrhenius behavior than that at 4 kbar. Especially, at temperatures below about 230 K, the relaxation time at 4 kbar is even smaller than that at ambient pressure. This feature is different from many other liquids. (b) Below the crossover temperature, the Arrhenius behavior found at ambient pressure has a larger activation energy compared to the one found at 4 kbar. We ascribe the former to the difference between the local structure of the low-density liquid (LDL) phase and that of the high-density liquid (HDL) phase, and the latter to the difference between the strength of the hydrogen bond of the LDL and that of the HDL. Therefore, we conclude that the phenomena observed in this paper are consistent with the LDL-to-HDL liquid-liquid transition hypothesis.

Dynamic crossover in deeply cooled water confined in MCM-41 at 4 kbar and its relation to the liquid-liquid transition hypothesis

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

Wang, Zhe; Le, Peisi; Ito, Kanae

With quasi-elastic neutron scattering, we study the single-particle dynamics of the water confined in a hydrophilic silica material, MCM-41, at 4 kbar. A dynamic crossover phenomenon is observed at 219 K. We compare this dynamic crossover with the one observed at ambient pressure and find that (a) above the crossover temperature, the temperature dependence of the characteristic relaxation time at ambient pressure exhibits a more evident super-Arrhenius behavior than that at 4 kbar. Especially, at temperatures below about 230 K, the relaxation time at 4 kbar is even smaller than that at ambient pressure. This feature is different from manymore » other liquids. (b) Below the crossover temperature, the Arrhenius behavior found at ambient pressure has a larger activation energy compared to the one found at 4 kbar. We ascribe the former to the difference between the local structure of the low-density liquid (LDL) phase and that of the high-density liquid (HDL) phase, and the latter to the difference between the strength of the hydrogen bond of the LDL and that of the HDL. Therefore, we conclude that the phenomena observed in this paper are consistent with the LDL-to-HDL liquid-liquid transition hypothesis.« less

Advanced proteomic liquid chromatography

PubMed Central

Xie, Fang; Smith, Richard D.; Shen, Yufeng

2012-01-01

Liquid chromatography coupled with mass spectrometry is the predominant platform used to analyze proteomics samples consisting of large numbers of proteins and their proteolytic products (e.g., truncated polypeptides) and spanning a wide range of relative concentrations. This review provides an overview of advanced capillary liquid chromatography techniques and methodologies that greatly improve separation resolving power and proteomics analysis coverage, sensitivity, and throughput. PMID:22840822

Density Scaling of Glassy Dynamics and Dynamic Heterogeneities in Glass-forming Liquids.

NASA Astrophysics Data System (ADS)

Hu, Yuan-Chao; Yang, Yong; Wang, Wei-Hua

The discovery of density scaling in strongly correlating systems is an important progress for understanding the dynamic behaviors of supercooled liquids. Here we found for a ternary metallic glass-forming liquid, it is not strongly correlating thermodynamically, but its average dynamics, dynamic heterogeneities and static structure are still well described by density scaling with the same scaling exponent γ. As an intrinsic material constant stemming from the fundamental interatomic interactions, γ is theoretically predicted from the thermodynamic fluctuations of potential energy and the virial. Although γ is conventionally understood merely from the repulsive part of the inter-particle potentials, the strong correlation between γ and the Grüneisen parameter up to the accuracy of the Dulong-Petit approximation demonstrates the important roles of anharmonicity and attractive force of the interatomic potential in governing glass transition of metallic glass-formers. The supercooled dynamics and density scaling behaviors will also be discussed in model glass-forming liquids with tunable attractive potentials to further quantify the nonperturbative roles of attractive interactions. We acknowledge the support from ''Peter Ho Conference Scholarships'' of City University of Hong Kong.

Orientation dynamics in isotropic phases of model oligofluorenes: glass or liquid crystal.

PubMed

Somma, E; Chi, C; Loppinet, B; Grinshtein, J; Graf, R; Fytas, G; Spiess, H W; Wegner, G

2006-05-28

Orientation molecular dynamics were investigated in a series of "defect-free" oligofluorenes by depolarized dynamic light scattering and dynamic NMR spectroscopy. Typical liquid crystalline pretransitional dynamics were observed upon cooling the isotropic phase to the liquid crystalline phase with strong increase of the scattered intensity and slowing down of the characteristic time of the probed collective relaxation. This is well accounted for by the Landau-de Gennes theory, however, with a strong temperature dependence of the viscosity coefficient, reflecting the proximity of the glass transition. For the trimer the two transitions almost overlap and the molecular orientation coincide with the alpha-relaxation associated with the glass transition. The NMR measurements confirm that the time scale of the dynamics is completely governed by the glass process, yet the geometry of the motion is anisotropic, yielding order parameters ranging from 0.15 to 0.25 for the long axis in the liquid crystalline phase. The glass transition is therefore geometrically restricted with poorly ordered mesophase which is consistent with the weak transverse phonons in the light scattering experiment down to Tg+20 K.

Dynamic Mass Transfer of Hemoglobin at the Aqueous/Ionic-Liquid Interface Monitored with Liquid Core Optical Waveguide.

PubMed

Chen, Xuwei; Yang, Xu; Zeng, Wanying; Wang, Jianhua

2015-08-04

Protein transfer from aqueous medium into ionic liquid is an important approach for the isolation of proteins of interest from complex biological samples. We hereby report a solid-cladding/liquid-core/liquid-cladding sandwich optical waveguide system for the purpose of monitoring the dynamic mass-transfer behaviors of hemoglobin (Hb) at the aqueous/ionic liquid interface. The optical waveguide system is fabricated by using a hydrophobic IL (1,3-dibutylimidazolium hexafluorophosphate, BBimPF6) as the core, and protein solution as one of the cladding layer. UV-vis spectra are recorded with a CCD spectrophotometer via optical fibers. The recorded spectra suggest that the mass transfer of Hb molecules between the aqueous and ionic liquid media involve accumulation of Hb on the aqueous/IL interface followed by dynamic extraction/transfer of Hb into the ionic liquid phase. A part of Hb molecules remain at the interface even after the accomplishment of the extraction/transfer process. Further investigations indicate that the mass transfer of Hb from aqueous medium into the ionic liquid phase is mainly driven by the coordination interaction between heme group of Hb and the cationic moiety of ionic liquid, for example, imidazolium cation in this particular case. In addition, hydrophobic interactions also contribute to the transfer of Hb.

Dynamic heterogeneity in crossover spin facilitated model of supercooled liquid and fractional Stokes-Einstein relation

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

Choi, Seo-Woo; Kim, Soree; Jung, YounJoon, E-mail: yjjung@snu.ac.kr

Kinetically constrained models have gained much interest as models that assign the origins of interesting dynamic properties of supercooled liquids to dynamical facilitation mechanisms that have been revealed in many experiments and numerical simulations. In this work, we investigate the dynamic heterogeneity in the fragile-to-strong liquid via Monte Carlo method using the model that linearly interpolates between the strong liquid-like behavior and the fragile liquid-like behavior by an asymmetry parameter b. When the asymmetry parameter is sufficiently small, smooth fragile-to-strong transition is observed both in the relaxation time and the diffusion constant. Using these physical quantities, we investigate fractional Stokes-Einsteinmore » relations observed in this model. When b is fixed, the system shows constant power law exponent under the temperature change, and the exponent has the value between that of the Frederickson-Andersen model and the East model. Furthermore, we investigate the dynamic length scale of our systems and also find the crossover relation between the relaxation time. We ascribe the competition between energetically favored symmetric relaxation mechanism and entropically favored asymmetric relaxation mechanism to the fragile-to-strong crossover behavior.« less

Magneto-optic dynamics in a ferromagnetic nematic liquid crystal

NASA Astrophysics Data System (ADS)

Potisk, Tilen; Mertelj, Alenka; Sebastián, Nerea; Osterman, Natan; Lisjak, Darja; Brand, Helmut R.; Pleiner, Harald; Svenšek, Daniel

2018-01-01

We investigate dynamic magneto-optic effects in a ferromagnetic nematic liquid crystal experimentally and theoretically. Experimentally we measure the magnetization and the phase difference of the transmitted light when an external magnetic field is applied. As a model we study the coupled dynamics of the magnetization, M , and the director field, n , associated with the liquid crystalline orientational order. We demonstrate that the experimentally studied macroscopic dynamic behavior reveals the importance of a dynamic cross-coupling between M and n . The experimental data are used to extract the value of the dissipative cross-coupling coefficient. We also make concrete predictions about how reversible cross-coupling terms between the magnetization and the director could be detected experimentally by measurements of the transmitted light intensity as well as by analyzing the azimuthal angle of the magnetization and the director out of the plane spanned by the anchoring axis and the external magnetic field. We derive the eigenmodes of the coupled system and study their relaxation rates. We show that in the usual experimental setup used for measuring the relaxation rates of the splay-bend or twist-bend eigenmodes of a nematic liquid crystal one expects for a ferromagnetic nematic liquid crystal a mixture of at least two eigenmodes.

Effects of dynamic heterogeneity and density scaling of molecular dynamics on the relationship among thermodynamic coefficients at the glass transition

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

Koperwas, K., E-mail: kkoperwas@us.edu.pl; Grzybowski, A.; Grzybowska, K.

2015-07-14

In this paper, we define and experimentally verify thermodynamic characteristics of the liquid-glass transition, taking into account a kinetic origin of the process. Using the density scaling law and the four-point measure of the dynamic heterogeneity of molecular dynamics of glass forming liquids, we investigate contributions of enthalpy, temperature, and density fluctuations to spatially heterogeneous molecular dynamics at the liquid-glass transition, finding an equation for the pressure coefficient of the glass transition temperature, dTg/dp. This equation combined with our previous formula for dTg/dp, derived solely from the density scaling criterion, implies a relationship among thermodynamic coefficients at Tg. Since thismore » relationship and both the equations for dTg/dp are very well validated using experimental data at Tg, they are promising alternatives to the classical Prigogine-Defay ratio and both the Ehrenfest equations in case of the liquid-glass transition.« less

Thermodynamic scaling of glassy dynamics and dynamic heterogeneities in metallic glass-forming liquid

NASA Astrophysics Data System (ADS)

Hu, Yuan-Chao; Shang, Bao-Shuang; Guan, Peng-Fei; Yang, Yong; Bai, Hai-Yang; Wang, Wei-Hua

2016-09-01

A ternary metallic glass-forming liquid is found to be not strongly correlating thermodynamically, but its average dynamics, dynamic heterogeneities including the high order dynamic correlation length, and static structure are still well described by thermodynamic scaling with the same scaling exponent γ. This may indicate that the metallic liquid could be treated as a single-parameter liquid. As an intrinsic material constant stemming from the fundamental interatomic interactions, γ is theoretically predicted from the thermodynamic fluctuations of the potential energy and the virial. Although γ is conventionally understood merely from the repulsive part of the inter-particle potentials, the strong correlation between γ and the Grüneisen parameter up to the accuracy of the Dulong-Petit approximation demonstrates the important roles of anharmonicity and attractive force of the interatomic potential in governing glass transition of metallic glassformers. These findings may shed light on how to understand metallic glass formation from the fundamental interatomic interactions.

An experimental study on particle effects in liquid sheets

NASA Astrophysics Data System (ADS)

Sauret, Alban; Troger, Anthony; Jop, Pierre

2017-06-01

Many industrial processes, such as surface coating or liquid transport in tubes, involve liquid sheets or thin films of suspensions. In these situations, the thickness of the liquid film becomes comparable to the particle size, which leads to unexpected dynamics. In addition, the classical constitutive rheological law for suspensions cannot be applied as the continuum approximation is no longer valid. Here, we consider experimentally a transient particle-laden liquid sheet that expands radially. We characterize the influence of the particles on the shape of the liquid film and the atomization process. We highlight that the presence of particles modifies the thickness and stability of the liquid sheet. Our study suggests that the influence of particles through capillary effects can modify significantly the dynamics of processes that involve suspensions and particles confined in liquid films.

Determination of steroid sex hormones in water and urine matrices by stir bar sorptive extraction and liquid chromatography with diode array detection.

PubMed

Almeida, C; Nogueira, J M F

2006-06-16

In this study, stir bar sorptive extraction and liquid desorption followed by high performance liquid chromatography with diode array detection (SBSE-LD-HPLC/DAD) were combined for the simultaneous determination of nine steroid sex hormones (estrone, 17alpha-estradiol, 17beta-estradiol, 17alpha-ethynylestradiol, diethylstilbestrol, mestranol, progesterone, 19-norethisterone and norgestrel) in water and urine matrices. During the method development, it has been demonstrated that equilibrium time, ionic strength and back extraction solvents are the most important parameters to control, for determining the nine-hormones in water matrices, in which stir bars coated with 126 microl of polydimethylsiloxane were used. Assays performed on 30 ml water samples spiked at 10 microg/l levels under optimised experimental conditions, yielded recoveries ranging from 11.1+/-4.9% (17beta-estradiol) to 100.2+/-10.4% (mestranol), showed that the methodology is well described by the octanol-water partition coefficients (K(PDMS/W) approximately K(O/W)) for the latter, while pronounced deviations to the theoretical efficiency (K(PDMS/W) not equal K(O/W)) were observed for the remaining hormones. From calibration studies, a good analytical performance for all hormones was attained, including a suitable precision (2.1-17.1%), low limits of detection (0.3-1.0 microg/l) and an excellent linear dynamic range (1.25-50.0 microg/l). Assays on environmental water and urine matrices showed recovery yields in worthy good agreement with the spiking level (10 microg/l), and suitability for profiling low microg/l levels of natural hormones in urine samples taken from pregnant women. The present methodology is easy, reliable and sensitive at the trace level, only requiring a low sample volume, showing to be a good analytical alternative to routine quality control for environmental and biomedical laboratories.

Dynamical, structural and chemical heterogeneities in a binary metallic glass-forming liquid

NASA Astrophysics Data System (ADS)

Puosi, F.; Jakse, N.; Pasturel, A.

2018-04-01

As it approaches the glass transition, particle motion in liquids becomes highly heterogeneous and regions with virtually no mobility coexist with liquid-like domains. This complex dynamic is believed to be responsible for different phenomena including non-exponential relaxation and the breakdown of the Stokes-Einstein relation. Understanding the relationships between dynamical heterogeneities and local structure in metallic liquids and glasses is a major scientific challenge. Here we use classical molecular dynamics simulations to study the atomic dynamics and microscopic structure of Cu50Zr50 alloy in the supercooling regime. Dynamical heterogeneities are identified via an isoconfigurational analysis. We demonstrate the transition from isolated to clustering low mobility with decreasing temperature. These slow clusters, whose sizes grow upon cooling, are also associated with concentration fluctuations, characterized by a Zr-enriched phase, with a composition CuZr2 . In addition, a structural analysis of slow clusters based on Voronoi tessellation evidences an increase with respect of the bulk system of the fraction of Cu atoms having a local icosahedral order. These results are in agreement with the consolidated scenario of the relevant role played by icosahedral order in the dynamic slowing-down in supercooled metal alloys.

Water drop dynamics on a granular layer

NASA Astrophysics Data System (ADS)

Llorens, Coraline; Biance, Anne-Laure; Ybert, Christophe; Pirat, Christophe; Liquids; Interfaces Team

2015-11-01

Liquid drop impacts, either on a solid surface or a liquid bath, have been studied for a while and are still subject of intense research. Less is known concerning impacts on granular layers that are shown to exhibit an intermediate situation between solid and liquid. In this study, we focus on water drop impacts on granular matter made of micrometer-sized spherical glass beads. In particular, we investigate the overall dynamics arising from the interplay between liquid and grains throughout the impact. Depending on the relevant parameters (impact velocity, drop and grain sizes, as well as their wetting properties), various behaviors are evidenced. In particular, the behavior of the beads at the liquid-gas interface (ball-bearing vs imbibition) is shown to greatly affect the spreading dynamics of the drop, as well as satellite droplets formation, beads ejection, and the final crater morphology.

Structural studies on choline-carboxylate bio-ionic liquids by x-ray scattering and molecular dynamics.

PubMed

Tanzi, Luana; Ramondo, Fabio; Caminiti, Ruggero; Campetella, Marco; Di Luca, Andrea; Gontrani, Lorenzo

2015-09-21

We report a X-ray diffraction and molecular dynamics study on three choline-based bio-ionic liquids, choline formate, [Ch] [For], choline propanoate, [Ch][Pro], and choline butanoate, [Ch][But]. For the first time, this class of ionic liquids has been investigated by X-ray diffraction. Experimental and theoretical structure factors have been compared for each term of the series. Local structural organization has been obtained from ab initio calculations through static models of isolated ion pairs and dynamic simulations of small portions of liquids through twelve, ten, and nine ion pairs for [Ch][For], [Ch][Pro], and [Ch][But], respectively. All the theoretical models indicate that cations and anions are connected by strong hydrogen bonding and form stable ion pairs in the liquid that are reminiscent of the static ab initio ion pairs. Different structural aspects may affect the radial distribution function, like the local structure of ion pairs and the conformation of choline. When small portions of liquids have been simulated by dynamic quantum chemical methods, some key structural features of the X-ray radial distribution function were well reproduced whereas the classical force fields here applied did not entirely reproduce all the observed structural features.

Structural studies on choline-carboxylate bio-ionic liquids by x-ray scattering and molecular dynamics

NASA Astrophysics Data System (ADS)

Tanzi, Luana; Ramondo, Fabio; Caminiti, Ruggero; Campetella, Marco; Di Luca, Andrea; Gontrani, Lorenzo

2015-09-01

We report a X-ray diffraction and molecular dynamics study on three choline-based bio-ionic liquids, choline formate, [Ch] [For], choline propanoate, [Ch][Pro], and choline butanoate, [Ch][But]. For the first time, this class of ionic liquids has been investigated by X-ray diffraction. Experimental and theoretical structure factors have been compared for each term of the series. Local structural organization has been obtained from ab initio calculations through static models of isolated ion pairs and dynamic simulations of small portions of liquids through twelve, ten, and nine ion pairs for [Ch][For], [Ch][Pro], and [Ch][But], respectively. All the theoretical models indicate that cations and anions are connected by strong hydrogen bonding and form stable ion pairs in the liquid that are reminiscent of the static ab initio ion pairs. Different structural aspects may affect the radial distribution function, like the local structure of ion pairs and the conformation of choline. When small portions of liquids have been simulated by dynamic quantum chemical methods, some key structural features of the X-ray radial distribution function were well reproduced whereas the classical force fields here applied did not entirely reproduce all the observed structural features.

Simulating chemical reactions in ionic liquids using QM/MM methodology.

PubMed

Acevedo, Orlando

2014-12-18

The use of ionic liquids as a reaction medium for chemical reactions has dramatically increased in recent years due in large part to the numerous reported advances in catalysis and organic synthesis. In some extreme cases, ionic liquids have been shown to induce mechanistic changes relative to conventional solvents. Despite the large interest in the solvents, a clear understanding of the molecular factors behind their chemical impact is largely unknown. This feature article reviews our efforts developing and applying mixed quantum and molecular mechanical (QM/MM) methodology to elucidate the microscopic details of how these solvents operate to enhance rates and alter mechanisms for industrially and academically important reactions, e.g., Diels-Alder, Kemp eliminations, nucleophilic aromatic substitutions, and β-eliminations. Explicit solvent representation provided the medium dependence of the activation barriers and atomic-level characterization of the solute-solvent interactions responsible for the experimentally observed "ionic liquid effects". Technical advances are also discussed, including a linear-scaling pairwise electrostatic interaction alternative to Ewald sums, an efficient polynomial fitting method for modeling proton transfers, and the development of a custom ionic liquid OPLS-AA force field.

Comment on "A centroid molecular dynamics study of liquid para hydrogen and ortho deuterium" [J. Chem. Phys. 121, 6412 (2004)].

PubMed

Miller, Thomas F; Manolopoulos, David E; Madden, Paul A; Konieczny, Martin; Oberhofer, Harald

2005-02-01

We show that the two phase points considered in the recent simulations of liquid para hydrogen by Hone and Voth lie in the liquid-vapor coexistence region of a purely classical molecular dynamics simulation. By contrast, their phase point for ortho deuterium was in the one-phase liquid region for both classical and quantum simulations. These observations are used to account for their report that quantum mechanical effects enhance the diffusion in liquid para hydrogen and decrease it in ortho deuterium.(c) 2005 American Institute of Physics.

The hydrogen-bond collective dynamics in liquid methanol

DOE PAGES

Bellissima, Stefano; Cunsolo, Alessandro; DePanfilis, Simone; ...

2016-12-20

The relatively simple molecular structure of hydrogen-bonded (HB) systems is often belied by their exceptionally complex thermodynamic and microscopic behaviour. For this reason, after a thorough experimental, computational and theoretical scrutiny, the dynamics of molecules in HB systems still eludes a comprehensive understanding. Aiming at shedding some insight into this topic, we jointly used neutron Brillouin scattering and molecular dynamics simulations to probe the dynamics of a prototypical hydrogen-bonded alcohol, liquid methanol. The comparison with the most thoroughly investigated HB system, liquid water, pinpoints common behaviours of their THz microscopic dynamics, thereby providing additional information on the role of HBmore » dynamics in these two systems. This study demonstrates that the dynamic behaviour of methanol is much richer than what so far known, and prompts us to establish striking analogies with the features of liquid and supercooled water. In particular, based on the strong differences between the structural properties of the two systems, our results suggest that the assignment of some dynamical properties to the tetrahedral character of water structure should be questioned. We finally highlight the similarities between the characteristic decay times of the time correlation function, as obtained from our data and the mean lifetime of hydrogen bond known in literature.« less

Validation of a multi-phase plant-wide model for the description of the aeration process in a WWTP.

PubMed

Lizarralde, I; Fernández-Arévalo, T; Beltrán, S; Ayesa, E; Grau, P

2018-02-01

This paper introduces a new mathematical model built under the PC-PWM methodology to describe the aeration process in a full-scale WWTP. This methodology enables a systematic and rigorous incorporation of chemical and physico-chemical transformations into biochemical process models, particularly for the description of liquid-gas transfer to describe the aeration process. The mathematical model constructed is able to reproduce biological COD and nitrogen removal, liquid-gas transfer and chemical reactions. The capability of the model to describe the liquid-gas mass transfer has been tested by comparing simulated and experimental results in a full-scale WWTP. Finally, an exploration by simulation has been undertaken to show the potential of the mathematical model. Copyright © 2017 Elsevier Ltd. All rights reserved.

Dynamics and diffusion mechanism of low-density liquid silicon

DOE PAGES

Shen, B.; Wang, Z. Y.; Dong, F.; ...

2015-11-05

A first-order phase transition from a high-density liquid to a low-density liquid has been proposed to explain the various thermodynamic anomies of water. It also has been proposed that such liquid–liquid phase transition would exist in supercooled silicon. Computer simulation studies show that, across the transition, the diffusivity drops roughly 2 orders of magnitude, and the structures exhibit considerable tetrahedral ordering. The resulting phase is a highly viscous, low-density liquid silicon. Investigations on the atomic diffusion of such a novel form of liquid silicon are of high interest. Here we report such diffusion results from molecular dynamics simulations using themore » classical Stillinger–Weber (SW) potential of silicon. We show that the atomic diffusion of the low-density liquid is highly correlated with local tetrahedral geometries. We also show that atoms diffuse through hopping processes within short ranges, which gradually accumulate to an overall random motion for long ranges as in normal liquids. There is a close relationship between dynamical heterogeneity and hopping process. We point out that the above diffusion mechanism is closely related to the strong directional bonding nature of the distorted tetrahedral network. Here, our work offers new insights into the complex behavior of the highly viscous low density liquid silicon, suggesting similar diffusion behaviors in other tetrahedral coordinated liquids that exhibit liquid–liquid phase transition such as carbon and germanium.« less

Liquid Pipeline Operator's Control Room Human Factors Risk Assessment and Management Guide

DOT National Transportation Integrated Search

2008-11-26

The purpose of this guide is to document methodologies, tools, procedures, guidance, and instructions that have been developed to provide liquid pipeline operators with an efficient and effective means of managing the human factors risks in their con...

An ab initio study of the structure and dynamics of bulk liquid Cd and its liquid-vapor interface.

PubMed

Calderín, L; González, L E; González, D J

2013-02-13

Several static and dynamic properties of bulk liquid Cd at a thermodynamic state near its triple point have been calculated by means of ab initio molecular dynamics simulations. The calculated static structure shows a very good agreement with the available experimental data. The dynamical structure reveals collective density excitations with an associated dispersion relation which points to a small positive dispersion. Results are also reported for several transport coefficients. Additional simulations have also been performed at a slightly higher temperature in order to study the structure of the free liquid surface. The ionic density profile shows an oscillatory behavior with two different wavelengths, as the spacing between the outer and first inner layer is different from that between the other inner layers. The calculated reflectivity shows a marked maximum whose origin is related to the surface layering, along with a shoulder located at a much smaller wavevector transfer.

Structure and dynamics of acetate anion-based ionic liquids from molecular dynamics study

NASA Astrophysics Data System (ADS)

Chandran, Aneesh; Prakash, Karthigeyan; Senapati, Sanjib

2010-08-01

Acetate anion-based ionic liquids (ILs) have found wide range of applications. The microstructure and dynamics of this IL family have not been clearly understood yet. We report molecular dynamics simulation results of three acetate anion-based ionic liquids that encompass the most common IL cations. Simulations are performed based on a set of proposed force field parameters for IL acetate anion which can be combined with existing parameters for IL cations to simulate large variety of ILs. The computed liquid density and IR spectral data for [BMIM][Ac] are found to match very well with available experimental results. The strong amino-group-associated interactions in [TMG][Ac] are seen to bring about higher cohesive energy density, stronger ion packing, and more restricted translational and rotational mobilities of the constituent ions. The IL anions are found to track the cation movements in all systems, implying that ions in ILs travel in pairs or clusters.

Stereodynamics in state-resolved scattering at the gas–liquid interface

PubMed Central

Perkins, Bradford G.; Nesbitt, David J.

2008-01-01

Stereodynamics at the gas–liquid interface provides insight into the important physical interactions that directly influence heterogeneous chemistry at the surface and within the bulk liquid. We investigate molecular beam scattering of CO2 from a liquid perfluoropolyether (PFPE) surface in vacuum [incident energy Einc = 10.6(8) kcal/mol, incident angle θinc = 60°] to specifically reveal rotational angular-momentum directions for scattered molecules. Experimentally, internal quantum state populations and MJ distributions are probed by high-resolution polarization-modulated infrared laser spectroscopy. Analysis of J-state populations reveals dual-channel scattering dynamics characterized by a two-temperature Boltzmann distribution for trapping–desorption and impulsive scattering. In addition, molecular dynamics simulations of CO2 + fluorinated self-assembled monolayers have been used to model CO2 + PFPE dynamics. Experimental results and molecular dynamics simulations reveal highly oriented CO2 distributions that preferentially scatter with “top spin” as a strongly increasing function of J state. PMID:18678907

raaSAFT: A framework enabling coarse-grained molecular dynamics simulations based on the SAFT- γ Mie force field

NASA Astrophysics Data System (ADS)

Ervik, Åsmund; Serratos, Guadalupe Jiménez; Müller, Erich A.

2017-03-01

We describe here raaSAFT, a Python code that enables the setup and running of coarse-grained molecular dynamics simulations in a systematic and efficient manner. The code is built on top of the popular HOOMD-blue code, and as such harnesses the computational power of GPUs. The methodology makes use of the SAFT- γ Mie force field, so the resulting coarse grained pair potentials are both closely linked to and consistent with the macroscopic thermodynamic properties of the simulated fluid. In raaSAFT both homonuclear and heteronuclear models are implemented for a wide range of compounds spanning from linear alkanes, to more complicated fluids such as water and alcohols, all the way up to nonionic surfactants and models of asphaltenes and resins. Adding new compounds as well as new features is made straightforward by the modularity of the code. To demonstrate the ease-of-use of raaSAFT, we give a detailed walkthrough of how to simulate liquid-liquid equilibrium of a hydrocarbon with water. We describe in detail how both homonuclear and heteronuclear compounds are implemented. To demonstrate the performance and versatility of raaSAFT, we simulate a large polymer-solvent mixture with 300 polystyrene molecules dissolved in 42 700 molecules of heptane, reproducing the experimentally observed temperature-dependent solubility of polystyrene. For this case we obtain a speedup of more than three orders of magnitude as compared to atomistically-detailed simulations.

Seismic performance of spherical liquid storage tanks: a case study

NASA Astrophysics Data System (ADS)

Fiore, Alessandra; Demartino, Cristoforo; Greco, Rita; Rago, Carlo; Sulpizio, Concetta; Vanzi, Ivo

2018-02-01

Spherical storage tanks are widely used for various types of liquids, including hazardous contents, thus requiring suitable and careful design for seismic actions. On this topic, a significant case study is described in this paper, dealing with the dynamic analysis of a spherical storage tank containing butane. The analyses are based on a detailed finite element (FE) model; moreover, a simplified single-degree-of-freedom idealization is also set up and used for verification of the FE results. Particular attention is paid to the influence of sloshing effects and of the soil-structure interaction for which no special provisions are contained in technical codes for this reference case. Sloshing effects are investigated according to the current literature state of the art. An efficient methodology based on an "impulsive-convective" decomposition of the container-fluid motion is adopted for the calculation of the seismic force. With regard to the second point, considering that the tank is founded on piles, soil-structure interaction is taken into account by computing the dynamic impedances. Comparison between seismic action effects, obtained with and without consideration of sloshing and soil-structure interaction, shows a rather important influence of these parameters on the final results. Sloshing effects and soil-structure interaction can produce, for the case at hand, beneficial effects. For soil-structure interaction, this depends on the increase of the fundamental period and of the effective damping of the overall system, which leads to reduced design spectral values.

Scaling law on formation and rupture of a dynamical liquid bridge

NASA Astrophysics Data System (ADS)

Zhang, Huang; Zhang, Zehao; Liu, Qianfeng; Li, Shuiqing; Department of Thermal Engineering, Tsinghua University Collaboration; Institute of Nuclear Energy; Technology, Tsinghua University Collaboration

2017-11-01

The formation and breakup of a pendular liquid bridge in dynamic state is investigated experimentally. The experimental setup arises from a system to measure the coefficient of restitution (COR) of a glass sphere impacting and bouncing on a wetted surface. We compare the effect of surface tension and gravity on the liquid bridge rupture by the capillary length κ-1. For water and liquid 1 (50% water mixed with 50% glycerol), the gravity is dominant on the liquid bridge breakup. And we find that the rupture distance is in good linear trend with the non-dimensional number G by the scaling law analysis. Further, for liquid 2 (25% water mixed with 75% glycerol) that is relatively high viscous, the linear changing of the rupture distance with the capillary number Ca is found. The relation of the rupture distance with G and Ca would be helpful in understanding the complex behavior of the dynamical liquid bridge. This work was funded by the Major State Basic Research Development Program of China (Grant No. 2016YFC0203705) and the China Postdoctoral Science Foundation (Grant No. 2016M601024).

Excess Entropy Scaling Law for Diffusivity in Liquid Metals

PubMed Central

Jakse, N.; Pasturel, A.

2016-01-01

Understanding how dynamic properties depend on the structure and thermodynamics in liquids is a long-standing open problem in condensed matter physics. A very simple approach is based on the Dzugutov contribution developed on model fluids in which a universal (i.e. species-independent) connection relates the pair excess entropy of a liquid to its reduced diffusion coefficient. However its application to “real” liquids still remains uncertain due to the ability of a hard sphere (HS) reference fluid used in reducing parameters to describe complex interactions that occur in these liquids. Here we use ab initio molecular dynamics simulations to calculate both structural and dynamic properties at different temperatures for a wide series of liquid metals including Al, Au, Cu, Li, Ni, Ta, Ti, Zn as well as liquid Si and B. From this analysis, we demonstrate that the Dzugutov scheme can be applied successfully if a self-consistent method to determine the packing fraction of the hard sphere reference fluid is used as well as the Carnahan-Starling approach to express the excess entropy. PMID:26862002

Toxicity assessment of ionic liquids with Vibrio fischeri: an alternative fully automated methodology.

PubMed

Costa, Susana P F; Pinto, Paula C A G; Lapa, Rui A S; Saraiva, M Lúcia M F S

2015-03-02

A fully automated Vibrio fischeri methodology based on sequential injection analysis (SIA) has been developed. The methodology was based on the aspiration of 75 μL of bacteria and 50 μL of inhibitor followed by measurement of the luminescence of bacteria. The assays were conducted for contact times of 5, 15, and 30 min, by means of three mixing chambers that ensured adequate mixing conditions. The optimized methodology provided a precise control of the reaction conditions which is an asset for the analysis of a large number of samples. The developed methodology was applied to the evaluation of the impact of a set of ionic liquids (ILs) on V. fischeri and the results were compared with those provided by a conventional assay kit (Biotox(®)). The collected data evidenced the influence of different cation head groups and anion moieties on the toxicity of ILs. Generally, aromatic cations and fluorine-containing anions displayed higher impact on V. fischeri, evidenced by lower EC50. The proposed methodology was validated through statistical analysis which demonstrated a strong positive correlation (P>0.98) between assays. It is expected that the automated methodology can be tested for more classes of compounds and used as alternative to microplate based V. fischeri assay kits. Copyright © 2014 Elsevier B.V. All rights reserved.

Structure and dynamics of mica-confined films of [C10C1Pyrr][NTf2] ionic liquid

NASA Astrophysics Data System (ADS)

Freitas, Adilson Alves de; Shimizu, Karina; Smith, Alexander M.; Perkin, Susan; Canongia Lopes, José Nuno

2018-05-01

The structure of the ionic liquid 1-decyl-1-methylpyrrolidinium bis[(trifluoromethane)sulfonyl]imide, [C10C1Pyrr][NTf2], has been probed using Molecular Dynamics (MD) simulations. The simulations endeavour to model the behaviour of the ionic liquid in bulk isotropic conditions and also at interfaces and in confinement. The MD results have been confronted and validated with scattering and surface force experiments reported in the literature. The calculated structure factors, distribution functions, and density profiles were able to provide molecular and mechanistic insights into the properties of these long chain ionic liquids under different conditions, in particular those that lead to the formation of multi-layered ionic liquid films in confinement. Other properties inaccessible to experiment such as in-plane structures and relaxation rates within the films have also been analysed. Overall the work contributes structural and dynamic information relevant to many applications of ionic liquids with long alkyl chains, ranging from nanoparticle synthesis to lubrication.

Liquid Therapy Delivery Models Using Microfluidic Airways

NASA Astrophysics Data System (ADS)

Mulligan, Molly K.; Grotberg, James B.; Waisman, Dan; Filoche, Marcel; Sznitman, Josué

2013-11-01

The propagation and break-up of viscous and surfactant-laden liquid plugs in the lungs is an active area of research in view of liquid plug installation in the lungs to treat a host of different pulmonary conditions. This includes Infant Respiratory Distress Syndrome (IRDS) the primary cause of neonatal death and disability. Until present, experimental studies of liquid plugs have generally been restricted to low-viscosity Newtonian fluids along a single bifurcation. However, these fluids reflect poorly the actual liquid medication therapies used to treat pulmonary conditions. The present work attempts to uncover the propagation, rupture and break-up of liquid plugs in the airway tree using microfluidic models spanning three or more generations of the bronchiole tree. Our approach allows the dynamics of plug propagation and break-up to be studied in real-time, in a one-to-one scale in vitro model, as a function of fluid rheology, trailing film dynamics and bronchial tree geometry. Understanding these dynamics are a first and necessary step to deliver more effectively boluses of liquid medication to the lungs while minimizing the injury caused to epithelial cells lining the lungs from the rupture of such liquid plugs.

Deformation and breakup of liquid-liquid threads, jets, and drops

NASA Astrophysics Data System (ADS)

Doshi, Pankaj

The formation and breakup of two-fluid jets and drops find application in various industrially important processes like microencapsulation, inkjet printing, dispersion and emulsion formation, micro fluidics. Two important aspects of these problems are studied in this thesis. The first regards the study of the dynamics of a two-fluid jet issuing out of a concentric nozzle and breaking into multiple liquid drops. The second aspect concerns the study of the dynamics of liquid-liquid interface rupture. Highly robust and accurate numerical algorithms based on the Galerkin finite element method (G/FEM) and elliptic mesh generation technique are developed. The most important results of this research are the prediction of compound drop formation and volume partitioning between primary drop and satellite drops, which are of critical importance for microencapsulation technology. Another equally important result is computational and experimental demonstration of a self-similar behavior for the rupture of liquid-liquid interface. The final focus is the study of the pinch-off dynamics of generalized-Newtonian fluids with deformation-rate-dependent rheology using asymptotic analysis and numerical computation. A significant result is the first ever prediction of self-similar pinch-off of liquid threads of generalized Newtonian fluids.

Structure and dynamics of biomembranes in room-temperature ionic liquid water solutions studied by neutron scattering and by molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Benedetto, Antonio; Ballone, Pietro

2018-05-01

Increasing attention is being devoted to the interaction of a new class of organic ionic liquids known as room-temperature ionic liquids (RTILs) with biomolecules, partly because of health and environment concerns, and, even more, for the prospect of exciting new applications in biomedicine, sensing and energy technologies. Here we focus on the interaction between RTILs and phospholipid bilayers that are well-accepted models for bio-membranes. We discuss how neutron scattering has been used to probe both the structure and the dynamics of these systems, and how its integration with molecular dynamics simulation has allowed the determination of the microscopic details of their interaction.

Real-space analysis of diffusion behavior and activation energy of individual monatomic ions in a liquid.

PubMed

Miyata, Tomohiro; Uesugi, Fumihiko; Mizoguchi, Teruyasu

2017-12-01

Investigation of the local dynamic behavior of atoms and molecules in liquids is crucial for revealing the origin of macroscopic liquid properties. Therefore, direct imaging of single atoms to understand their motions in liquids is desirable. Ionic liquids have been studied for various applications, in which they are used as electrolytes or solvents. However, atomic-scale diffusion and relaxation processes in ionic liquids have never been observed experimentally. We directly observe the motion of individual monatomic ions in an ionic liquid using scanning transmission electron microscopy (STEM) and reveal that the ions diffuse by a cage-jump mechanism. Moreover, we estimate the diffusion coefficient and activation energy for the diffusive jumps from the STEM images, which connect the atomic-scale dynamics to macroscopic liquid properties. Our method is the only available means to observe the motion, reactions, and energy barriers of atoms/molecules in liquids.

Conductivity-Relaxation Relations in Nanocomposite Polymer Electrolytes Containing Ionic Liquid.

PubMed

Shojaatalhosseini, Mansoureh; Elamin, Khalid; Swenson, Jan

2017-10-19

In this study, we have used nanocomposite polymer electrolytes, consisting of poly(ethylene oxide) (PEO), δ-Al 2 O 3 nanoparticles, and lithium bis(trifluoromethanesolfonyl)imide (LiTFSI) salt (with 4 wt % δ-Al 2 O 3 and PEO:Li ratios of 16:1 and 8:1), and added different amounts of the ionic liquid 1-butyl-3-methylimidazolium bis(trifluoromethanesolfonyl)imide (BMITFSI). The aim was to elucidate whether the ionic liquid is able to dissociate the Li-ions from the ether oxygens and thereby decouple the ionic conductivity from the segmental polymer dynamics. The results from DSC and dielectric spectroscopy show that the ionic liquid speeds up both the segmental polymer dynamics and the motion of the Li + ions. However, a close comparison between the structural (α) relaxation process, given by the segmental polymer dynamics, and the ionic conductivity shows that the motion of the Li + ions decouples from the segmental polymer dynamics at higher concentrations of the ionic liquid (≥20 wt %) and instead becomes more related to the viscosity of the ionic liquid. This decoupling increases with decreasing temperature. In addition to the structural α-relaxation, two more local relaxation processes, denoted β and γ, are observed. The β-relaxation becomes slightly faster at the highest concentration of the ionic liquid (at least for the lower salt concentration), whereas the γ-relaxation is unaffected by the ionic liquid, over the whole concentration range 0-40 wt %.

Flow-pattern identification and nonlinear dynamics of gas-liquid two-phase flow in complex networks.

PubMed

Gao, Zhongke; Jin, Ningde

2009-06-01

The identification of flow pattern is a basic and important issue in multiphase systems. Because of the complexity of phase interaction in gas-liquid two-phase flow, it is difficult to discern its flow pattern objectively. In this paper, we make a systematic study on the vertical upward gas-liquid two-phase flow using complex network. Three unique network construction methods are proposed to build three types of networks, i.e., flow pattern complex network (FPCN), fluid dynamic complex network (FDCN), and fluid structure complex network (FSCN). Through detecting the community structure of FPCN by the community-detection algorithm based on K -mean clustering, useful and interesting results are found which can be used for identifying five vertical upward gas-liquid two-phase flow patterns. To investigate the dynamic characteristics of gas-liquid two-phase flow, we construct 50 FDCNs under different flow conditions, and find that the power-law exponent and the network information entropy, which are sensitive to the flow pattern transition, can both characterize the nonlinear dynamics of gas-liquid two-phase flow. Furthermore, we construct FSCN and demonstrate how network statistic can be used to reveal the fluid structure of gas-liquid two-phase flow. In this paper, from a different perspective, we not only introduce complex network theory to the study of gas-liquid two-phase flow but also indicate that complex network may be a powerful tool for exploring nonlinear time series in practice.

Nonlinear model and attitude dynamics of flexible spacecraft with large amplitude slosh

NASA Astrophysics Data System (ADS)

Deng, Mingle; Yue, Baozeng

2017-04-01

This paper is focused on the nonlinearly modelling and attitude dynamics of spacecraft coupled with large amplitude liquid sloshing dynamics and flexible appendage vibration. The large amplitude fuel slosh dynamics is included by using an improved moving pulsating ball model. The moving pulsating ball model is an equivalent mechanical model that is capable of imitating the whole liquid reorientation process. A modification is introduced in the capillary force computation in order to more precisely estimate the settling location of liquid in microgravity or zero-g environment. The flexible appendage is modelled as a three dimensional Bernoulli-Euler beam and the assumed modal method is employed to derive the nonlinear mechanical model for the overall coupled system of liquid filled spacecraft with appendage. The attitude maneuver is implemented by the momentum transfer technique, and a feedback controller is designed. The simulation results show that the liquid sloshing can always result in nutation behavior, but the effect of flexible deformation of appendage depends on the amplitude and direction of attitude maneuver performed by spacecraft. Moreover, it is found that the liquid sloshing and the vibration of flexible appendage are coupled with each other, and the coupling becomes more significant with more rapid motion of spacecraft. This study reveals that the appendage's flexibility has influence on the liquid's location and settling time in microgravity. The presented nonlinear system model can provide an important reference for the overall design of the modern spacecraft composed of rigid platform, liquid filled tank and flexible appendage.

Sustaining Competitive Advantage: Mental Models and Organizational Learning for Future Marines

DTIC Science & Technology

2007-01-01

Soft Systems Methodology : Other Voices.” Systemic Practice and Action Research. 13, no. 6, (2000): 773. Larsen, Kai R. T., Claire McInerney...30. Mingers, John. “An Idea Ahead of Its Time: The History and Development of Soft Systems Methodology .” Systemic Practice and Action...Soft System Dynamics Methodology (SSDM): Combinging Soft Systems Methodology (SSM) and System Dynamics (SD).” Systemic Practice and Action

Room-temperature ionic liquids: slow dynamics, viscosity, and the red edge effect.

PubMed

Hu, Zhonghan; Margulis, Claudio J

2007-11-01

Ionic liquids (ILs) have recently attracted significant attention from academic and industrial sources. This is because, while their vapor pressures are negligible, many of them are liquids at room temperature and can dissolve a wide range of polar and nonpolar organic and inorganic molecules. In this Account, we discuss the progress of our laboratory in understanding the dynamics, spectroscopy, and fluid dynamics of selected imidazolium-based ILs using computational and analytical tools that we have recently developed. Our results indicate that the red edge effect, the non-Newtonian behavior, and the existence of locally heterogeneous environments on a time scale relevant to chemical and photochemical reactivity are closely linked to the viscosity and highly structured character of these liquids.

Simulated combined abnormal environment fire calculations for aviation impacts.

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

Brown, Alexander L.

2010-08-01

Aircraft impacts at flight speeds are relevant environments for aircraft safety studies. This type of environment pertains to normal environments such as wildlife impacts and rough landings, but also the abnormal environment that has more recently been evidenced in cases such as the Pentagon and World Trade Center events of September 11, 2001, and the FBI building impact in Austin. For more severe impacts, the environment is combined because it involves not just the structural mechanics, but also the release of the fuel and the subsequent fire. Impacts normally last on the order of milliseconds to seconds, whereas the firemore » dynamics may last for minutes to hours, or longer. This presents a serious challenge for physical models that employ discrete time stepping to model the dynamics with accuracy. Another challenge is that the capabilities to model the fire and structural impact are seldom found in a common simulation tool. Sandia National Labs maintains two codes under a common architecture that have been used to model the dynamics of aircraft impact and fire scenarios. Only recently have these codes been coupled directly to provide a fire prediction that is better informed on the basis of a detailed structural calculation. To enable this technology, several facilitating models are necessary, as is a methodology for determining and executing the transfer of information from the structural code to the fire code. A methodology has been developed and implemented. Previous test programs at the Sandia National Labs sled track provide unique data for the dynamic response of an aluminum tank of liquid water impacting a barricade at flight speeds. These data are used to validate the modeling effort, and suggest reasonable accuracy for the dispersion of a non-combustible fluid in an impact environment. The capability is also demonstrated with a notional impact of a fuel-filled container at flight speed. Both of these scenarios are used to evaluate numeric approximations, and help provide an understanding of the quantitative accuracy of the modeling methods.« less

Ab initio study of several static and dynamic properties of bulk liquid Ni near melting

NASA Astrophysics Data System (ADS)

del Rio, B. G.; González, L. E.; González, D. J.

2017-01-01

Several static and dynamic properties of bulk liquid Ni at a thermodynamic state near its triple point have been evaluated by ab initio molecular dynamics simulations. The calculated static structure shows very good agreement with the available experimental data, including an asymmetric second peak in the static structure factor, which underlines a marked local icosahedral short-range order in the liquid. The dynamical structure reveals propagating density fluctuations, and the calculated dynamic structure factors, S (q ,ω ) , show a good agreement with the inelastic x-ray scattering measurements. The obtained dispersion relation closely follows that obtained from the inelastic x-ray scattering measurements; moreover we analyze the possible reasons behind its discrepancy with respect to the dispersion relation derived from the inelastic neutron scattering data. The dynamical processes behind the S (q ,ω ) have been analyzed by using a model with two decay channels (a fast and a slow) associated with the relaxations of the collective excitations. We have found that the transverse current spectral functions exhibit some features which, so far, had previously been shown by high pressure liquid metals only. Furthermore, the calculated S (q ,ω ) show, within some q-range, the appearance of transverse-like excitation modes, similar to those recently found in other liquid metals. Finally, results are also reported for several transport coefficients.

Odd–even structural sensitivity on dynamics in network-forming ionic liquids

DOE PAGES

Yang, Ke; Cai, Zhikun; Tyagi, Madhusudan; ...

2016-04-13

Understanding structural sensitivity on properties of materials is an important step toward the rational design of materials. As a compelling case of sensitive structure-property relationship, an odd-even effect refers to the alternating trend of physical or chemical properties on odd/even number of repeating structural units. In crystalline or semi-crystalline materials, such odd-even variations of macroscopic properties emerge as manifestations of differences in the periodic packing patterns of molecules. Therefore, due to the lack of long-range order, such odd-even phenomenon is not expected in liquids. Herein, we report the discovery of a remarkable odd-even effect of the dynamical properties in themore » liquid phase, which challenges the traditional periodic packing explanations. In a class of network-forming ionic liquid (NIL), using incoherent quasi-elastic neutron scattering measurements, we measured the dynamical properties including the diffusion coefficient and the rotational relaxation time. These dynamical properties showed pronounced alternating trends with increased number of methylene (–CH 2– ) groups in the backbone. Meanwhile, the structure factor S(Q) showed no long-range periodic packing of molecules, while the pair distribution function g(r) revealed subtle differences in the local molecular morphology. As a result, the observed dynamical odd-even phenomenon in liquids showed that profound dynamical changes originate from subtle local structural differences.« less

Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble

NASA Astrophysics Data System (ADS)

Zheng, Lixin; Chen, Mohan; Sun, Zhaoru; Ko, Hsin-Yu; Santra, Biswajit; Dhuvad, Pratikkumar; Wu, Xifan

2018-04-01

We perform ab initio molecular dynamics (AIMD) simulation of liquid water in the canonical ensemble at ambient conditions using the strongly constrained and appropriately normed (SCAN) meta-generalized-gradient approximation (GGA) functional approximation and carry out systematic comparisons with the results obtained from the GGA-level Perdew-Burke-Ernzerhof (PBE) functional and Tkatchenko-Scheffler van der Waals (vdW) dispersion correction inclusive PBE functional. We analyze various properties of liquid water including radial distribution functions, oxygen-oxygen-oxygen triplet angular distribution, tetrahedrality, hydrogen bonds, diffusion coefficients, ring statistics, density of states, band gaps, and dipole moments. We find that the SCAN functional is generally more accurate than the other two functionals for liquid water by not only capturing the intermediate-range vdW interactions but also mitigating the overly strong hydrogen bonds prescribed in PBE simulations. We also compare the results of SCAN-based AIMD simulations in the canonical and isothermal-isobaric ensembles. Our results suggest that SCAN provides a reliable description for most structural, electronic, and dynamical properties in liquid water.

A Combined Experimental and Numerical Modeling Study of the Deformation and Rupture of Axisymmetric Liquid Bridges under Coaxial Stretching.

PubMed

Zhuang, Jinda; Ju, Y Sungtaek

2015-09-22

The deformation and rupture of axisymmetric liquid bridges being stretched between two fully wetted coaxial disks are studied experimentally and theoretically. We numerically solve the time-dependent Navier-Stokes equations while tracking the deformation of the liquid-air interface using the arbitrary Lagrangian-Eulerian (ALE) moving mesh method to fully account for the effects of inertia and viscous forces on bridge dynamics. The effects of the stretching velocity, liquid properties, and liquid volume on the dynamics of liquid bridges are systematically investigated to provide direct experimental validation of our numerical model for stretching velocities as high as 3 m/s. The Ohnesorge number (Oh) of liquid bridges is a primary factor governing the dynamics of liquid bridge rupture, especially the dependence of the rupture distance on the stretching velocity. The rupture distance generally increases with the stretching velocity, far in excess of the static stability limit. For bridges with low Ohnesorge numbers, however, the rupture distance stay nearly constant or decreases with the stretching velocity within certain velocity windows due to the relative rupture position switching and the thread shape change. Our work provides an experimentally validated modeling approach and experimental data to help establish foundation for systematic further studies and applications of liquid bridges.

Compiled visualization with IPI method for analysing of liquid liquid mixing process

NASA Astrophysics Data System (ADS)

Jasikova, Darina; Kotek, Michal; Kysela, Bohus; Sulc, Radek; Kopecky, Vaclav

2018-06-01

The article deals with the research of mixing process using visualization techniques and IPI method. Characteristics of the size distribution and the evolution of two liquid-liquid phase's disintegration were studied. A methodology has been proposed for visualization and image analysis of data acquired during the initial phase of the mixing process. IPI method was used for subsequent detailed study of the disintegrated droplets. The article describes advantages of usage of appropriate method, presents the limits of each method, and compares them.

Effectiveness of multi tuned liquid dampers with slat screens for reducing dynamic responses of structures

NASA Astrophysics Data System (ADS)

Nguyen, T. P.; Pham, D. T.; Ngo, K. T.

2018-04-01

Reducing vibration in structures under lateral load always attracts many researchers in during pastime, hence the mainly purpose of paper analyzes effectiveness of multiple-tuned liquid dampers for reducing dynamic responses of structures under ground acceleration of earthquakes. In this study, the multi-tuned liquid damper with slat screens (M-TLDWSS) is considered in detail for analyzing dynamic response of multi-degrees of freedom structure due to earthquake, which is more different previous studies. Then, the general equation of motion of the structure and M-TLDWSS under ground acceleration of earthquake is established based on dynamic balance of principle and solved by numerical method in the time domain. The effects of characteristic parameters of M-TLDWSS on dynamic response of the structure are investigated. The results obtained in this study demonstrate that the M-TLDWSS has significantly effectiveness for reducing dynamic response of the structure.

Parallel and Perpendicular Alignment of Anisotropic Particles in Free Liquid Microjets and Emerging Microdroplets.

PubMed

Schlenk, Mathias; Hofmann, Eddie; Seibt, Susanne; Rosenfeldt, Sabine; Schrack, Lukas; Drechsler, Markus; Rothkirch, Andre; Ohm, Wiebke; Breu, Josef; Gekle, Stephan; Förster, Stephan

2018-04-24

Liquid microjets play a key role in fiber spinning, inkjet printing, and coating processes. In all of these applications, the liquid jets carry dispersed particles whose spatial and orientational distributions within the jet critically influence the properties of the fabricated structures. Despite its importance, there is currently no knowledge about the orientational distribution of particles within microjets and droplets. Here, we demonstrate a microfluidic device that allows to determine the local particle distribution and orientation by X-ray scattering. Using this methodology, we discovered unexpected changes in the particle orientation upon exiting the nozzle to form a free jet, and upon jet break-up into droplets, causing an unusual biaxial particle orientation. We show how flow and aspect ratio determine the flow orientation of anisotropic particles. Furthermore, we demonstrate that the observed phenomena are a general characteristic of anisotropic particles. Our findings greatly enhance our understanding of particle orientation in free jets and droplets and provide a rationale for controlling particle alignment in liquid jet-based fabrication methodologies.

A review of the structure and dynamics of nanoconfined water and ionic liquids via molecular dynamics simulation.

PubMed

Foroutan, Masumeh; Fatemi, S Mahmood; Esmaeilian, Farshad

2017-02-01

During the past decade, the research on fluids in nanoconfined geometries has received considerable attention as a consequence of their wide applications in different fields. Several nanoconfined systems such as water and ionic liquids, together with an equally impressive array of nanoconfining media such as carbon nanotube, graphene and graphene oxide have received increasingly growing interest in the past years. Water is the first system that has been reviewed in this article, due to its important role in transport phenomena in environmental sciences. Water is often considered as a highly nanoconfined system, due to its reduction to a few layers of water molecules between the extended surface of large macromolecules. The second system discussed here is ionic liquids, which have been widely studied in the modern green chemistry movement. Considering the great importance of ionic liquids in industry, and also their oil/water counterpart, nanoconfined ionic liquid system has become an important area of research with many fascinating applications. Furthermore, the method of molecular dynamics simulation is one of the major tools in the theoretical study of water and ionic liquids in nanoconfinement, which increasingly has been joined with experimental procedures. In this way, the choice of water and ionic liquids in nanoconfinement is justified by applying molecular dynamics simulation approaches in this review article.

An applicational process for dynamic balancing of turbomachinery shafting

NASA Technical Reports Server (NTRS)

Verhoff, Vincent G.

1990-01-01

The NASA Lewis Research Center has developed and implemented a time-efficient methodology for dynamically balancing turbomachinery shafting. This methodology minimizes costly facility downtime by using a balancing arbor (mandrel) that simulates the turbomachinery (rig) shafting. The need for precision dynamic balancing of turbomachinery shafting and for a dynamic balancing methodology is discussed in detail. Additionally, the inherent problems (and their causes and effects) associated with unbalanced turbomachinery shafting as a function of increasing shaft rotational speeds are discussed. Included are the design criteria concerning rotor weight differentials for rotors made of different materials that have similar parameters and shafting. The balancing methodology for applications where rotor replaceability is a requirement is also covered. This report is intended for use as a reference when designing, fabricating, and troubleshooting turbomachinery shafting.

Liquidity Dynamics in the Xetra Order Book

NASA Astrophysics Data System (ADS)

Schmidinger, Christoph

2010-09-01

In this paper we show how to reconstruct the limit order book of the 30 stocks constituting the DAX30 index based on the trading protocol of the Xetra Trading System at the Frankfurt Stock Exchange. The algorithm used is innovative as it captures all trading phases, including auctions, and delivers a reconstruction of the orderbook either from a trader's view or a supervisory view including hidden volume as well. Based on the rebuilt order book, liquidity dynamics are examined. In contrats to findings for dealer markets, past market returns play a minor role in the determination of liquidity and liquidity commonality in Xetra, a pure limit order book market. Consequently, we provide evidence that liquidity provision by multiple sources in Xetra mitigates systemic liquidity risk introduced by the interrelation of return and liquidity.

Comparison of liquid-state anomalies in Stillinger-Weber models of water, silicon, and germanium

NASA Astrophysics Data System (ADS)

Dhabal, Debdas; Chakravarty, Charusita; Molinero, Valeria; Kashyap, Hemant K.

2016-12-01

We use molecular dynamics simulations to compare and contrast the liquid-state anomalies in the Stillinger-Weber models of monatomic water (mW), silicon (Si), and germanium (Ge) over a fairly wide range of temperatures and densities. The relationships between structure, entropy, and mobility, as well as the extent of the regions of anomalous behavior, are discussed as a function of the degree of tetrahedrality. We map out the cascade of density, structural, pair entropy, excess entropy, viscosity, and diffusivity anomalies for these three liquids. Among the three liquids studied here, only mW displays anomalies in the thermal conductivity, and this anomaly is evident only at very low temperatures. Diffusivity and viscosity, on the other hand, show pronounced anomalous regions for the three liquids. The temperature of maximum density of the three liquids shows re-entrant behavior consistent with either singularity-free or liquid-liquid critical point scenarios proposed to explain thermodynamic anomalies. The order-map, which shows the evolution of translational versus tetrahedral order in liquids, is different for Ge than for Si and mW. We find that although the monatomic water reproduces several thermodynamic and dynamic properties of rigid-body water models (e.g., SPC/E, TIP4P/2005), its sequence of anomalies follows, the same as Si and Ge, the silica-like hierarchy: the region of dynamic (diffusivity and viscosity) anomalies encloses the region of structural anomalies, which in turn encloses the region of density anomaly. The hierarchy of the anomalies based on excess entropy and Rosenfeld scaling, on the other hand, reverses the order of the structural and dynamic anomalies, i.e., predicts that the three Stillinger-Weber liquids follow a water-like hierarchy of anomalies. We investigate the scaling of diffusivity, viscosity, and thermal conductivity with the excess entropy of the liquid and find that for dynamical properties that present anomalies there is no universal scaling of the reduced property with excess entropy for the whole range of temperatures and densities. Instead, Rosenfeld's scaling holds for all the three liquids at high densities and high temperatures, although deviations from simple exponential dependence are observed for diffusivity and viscosity at lower temperatures and intermediate densities. The slope of the scaling of transport properties obtained for Ge is comparable to that obtained for simple liquids, suggesting that this low tetrahedrality liquid, although it stabilizes a diamond crystal, is already close to simple liquid behavior for certain properties.

Comparison of liquid-state anomalies in Stillinger-Weber models of water, silicon, and germanium.

PubMed

Dhabal, Debdas; Chakravarty, Charusita; Molinero, Valeria; Kashyap, Hemant K

2016-12-07

We use molecular dynamics simulations to compare and contrast the liquid-state anomalies in the Stillinger-Weber models of monatomic water (mW), silicon (Si), and germanium (Ge) over a fairly wide range of temperatures and densities. The relationships between structure, entropy, and mobility, as well as the extent of the regions of anomalous behavior, are discussed as a function of the degree of tetrahedrality. We map out the cascade of density, structural, pair entropy, excess entropy, viscosity, and diffusivity anomalies for these three liquids. Among the three liquids studied here, only mW displays anomalies in the thermal conductivity, and this anomaly is evident only at very low temperatures. Diffusivity and viscosity, on the other hand, show pronounced anomalous regions for the three liquids. The temperature of maximum density of the three liquids shows re-entrant behavior consistent with either singularity-free or liquid-liquid critical point scenarios proposed to explain thermodynamic anomalies. The order-map, which shows the evolution of translational versus tetrahedral order in liquids, is different for Ge than for Si and mW. We find that although the monatomic water reproduces several thermodynamic and dynamic properties of rigid-body water models (e.g., SPC/E, TIP4P/2005), its sequence of anomalies follows, the same as Si and Ge, the silica-like hierarchy: the region of dynamic (diffusivity and viscosity) anomalies encloses the region of structural anomalies, which in turn encloses the region of density anomaly. The hierarchy of the anomalies based on excess entropy and Rosenfeld scaling, on the other hand, reverses the order of the structural and dynamic anomalies, i.e., predicts that the three Stillinger-Weber liquids follow a water-like hierarchy of anomalies. We investigate the scaling of diffusivity, viscosity, and thermal conductivity with the excess entropy of the liquid and find that for dynamical properties that present anomalies there is no universal scaling of the reduced property with excess entropy for the whole range of temperatures and densities. Instead, Rosenfeld's scaling holds for all the three liquids at high densities and high temperatures, although deviations from simple exponential dependence are observed for diffusivity and viscosity at lower temperatures and intermediate densities. The slope of the scaling of transport properties obtained for Ge is comparable to that obtained for simple liquids, suggesting that this low tetrahedrality liquid, although it stabilizes a diamond crystal, is already close to simple liquid behavior for certain properties.

Modeling for free surface flow with phase change and its application to fusion technology

NASA Astrophysics Data System (ADS)

Luo, Xiaoyong

The development of predictive capabilities for free surface flow with phase change is essential to evaluate liquid wall protection schemes for various fusion chambers. With inertial fusion energy (IFE) concepts such as HYLIFE-II, rapid condensation into cold liquid surfaces is required when using liquid curtains for protecting reactor walls from blasts and intense neutron radiation. With magnetic fusion energy (MFE) concepts, droplets are injected onto the free surface of the liquid to minimize evaporation by minimizing the surface temperature. This dissertation presents a numerical methodology for free surface flow with phase change to help resolve feasibility issues encountered in the aforementioned fusion engineering fields, especially spray droplet condensation efficiency in IFE and droplet heat transfer enhancement on free surface liquid divertors in MFE. The numerical methodology is being conducted within the framework of the incompressible flow with the phase change model. A new second-order projection method is presented in conjunction with Approximate-Factorization techniques (AF method) for incompressible Navier-Stokes equations. A sub-cell conception is introduced and the Ghost Fluid Method in extended in a modified mass transfer model to accurately calculate the mass transfer across the interface. The Crank-Nicholson method is used for the diffusion term to eliminate the numerical viscous stability restriction. The third-order ENO scheme is used for the convective term to guarantee the accuracy of the method. The level set method is used to capture accurately the free surface of the flow and the deformation of the droplets. This numerical investigation identifies the physics characterizing transient heat and mass transfer of the droplet and the free surface flow. The results show that the numerical methodology is quite successful in modeling the free surface with phase change even though some severe deformations such as breaking and merging occur. The versatility of the numerical methodology shows that the work can easily handle complex physical conditions that occur in the fusion science and engineering.

Development of Total Reflection X-ray fluorescence spectrometry quantitative methodologies for elemental characterization of building materials and their degradation products

NASA Astrophysics Data System (ADS)

García-Florentino, Cristina; Maguregui, Maite; Marguí, Eva; Torrent, Laura; Queralt, Ignasi; Madariaga, Juan Manuel

2018-05-01

In this work, a Total Reflection X-ray fluorescence (TXRF) spectrometry based quantitative methodology for elemental characterization of liquid extracts and solids belonging to old building materials and their degradation products from a building of the beginning of 20th century with a high historic cultural value in Getxo, (Basque Country, North of Spain) is proposed. This quantification strategy can be considered a faster methodology comparing to traditional Energy or Wavelength Dispersive X-ray fluorescence (ED-XRF and WD-XRF) spectrometry based methodologies or other techniques such as Inductively Coupled Plasma Mass Spectrometry (ICP-MS). In particular, two kinds of liquid extracts were analysed: (i) water soluble extracts from different mortars and (ii) acid extracts from mortars, black crusts, and calcium carbonate formations. In order to try to avoid the acid extraction step of the materials and their degradation products, it was also studied the TXRF direct measurement of the powdered solid suspensions in water. With this aim, different parameters such as the deposition volume and the measuring time were studied for each kind of samples. Depending on the quantified element, the limits of detection achieved with the TXRF quantitative methodologies for liquid extracts and solids were set around 0.01-1.2 and 2-200 mg/L respectively. The quantification of K, Ca, Ti, Mn, Fe, Zn, Rb, Sr, Sn and Pb in the liquid extracts was proved to be a faster alternative to other more classic quantification techniques (i.e. ICP-MS), accurate enough to obtain information about the composition of the acidic soluble part of the materials and their degradation products. Regarding the solid samples measured as suspensions, it was quite difficult to obtain stable and repetitive suspensions affecting in this way the accuracy of the results. To cope with this problem, correction factors based on the quantitative results obtained using ED-XRF were calculated to improve the accuracy of the TXRF results.

Contact stiffness and damping of liquid films in dynamic atomic force microscope

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

Xu, Rong-Guang; Leng, Yongsheng, E-mail: leng@gwu.edu

2016-04-21

The mechanical properties and dissipation behaviors of nanometers confined liquid films have been long-standing interests in surface force measurements. The correlation between the contact stiffness and damping of the nanoconfined film is still not well understood. We establish a novel computational framework through molecular dynamics (MD) simulation for the first time to study small-amplitude dynamic atomic force microscopy (dynamic AFM) in a simple nonpolar liquid. Through introducing a tip driven dynamics to mimic the mechanical oscillations of the dynamic AFM tip-cantilever assembly, we find that the contact stiffness and damping of the confined film exhibit distinct oscillations within 6-7 monolayermore » distances, and they are generally out-of-phase. For the solid-like film with integer monolayer thickness, further compression of the film before layering transition leads to higher stiffness and lower damping, while much lower stiffness and higher damping occur at non-integer monolayer distances. These two alternating mechanisms dominate the mechanical properties and dissipation behaviors of simple liquid films under cyclic elastic compression and inelastic squeeze-out. Our MD simulations provide a direct picture of correlations between the structural property, mechanical stiffness, and dissipation behavior of the nanoconfined film.« less

[Dynamics of the mechanical properties of drops of biological liquids during drying as a reflection of the features of selfassembly of their components from the nano- to microlevel].

PubMed

Iakhno, T A; Sanin, A G; Sanina, O A; Iakhno, V G

2011-01-01

It has been shown that the dynamics of the molecular self-assembly of the components of liquids drying in the form of drops on a solid moistened surface contains information about their composition and structure. The physical mechanisms of this phenomenon have been considered. A method of recording this dynamics and retrieving useful information has been suggested. Examples of using this method in medicinal diagnosis and the assessment of the quality of food products, drugs, and liquids of domestic appliance are given.

New theoretical results for the Lehmann effect in cholesteric liquid crystals

NASA Technical Reports Server (NTRS)

Brand, Helmut R.; Pleiner, Harald

1988-01-01

The Lehmann effect arising in a cholesteric liquid crystal drop when a temperature gradient is applied parallel to its helical axis is investigated theoretically using a local approach. A pseudoscalar quantity is introduced to allow for cross couplings which are absent in nematic liquid crystals, and the statics and dissipative dynamics are analyzed in detail. It is shown that the Lehmann effect is purely dynamic for the case of an external electric field and purely static for an external density gradient, but includes both dynamic and static coupling contributions for the cases of external temperature or concentration gradients.

Report on Microgravity Experiments of Dynamic Surface Deformation Effects on Marangoni Instability in High-Prandtl-Number Liquid Bridges

NASA Astrophysics Data System (ADS)

Yano, Taishi; Nishino, Koichi; Matsumoto, Satoshi; Ueno, Ichiro; Komiya, Atsuki; Kamotani, Yasuhiro; Imaishi, Nobuyuki

2018-04-01

This paper reports an overview and some important results of microgravity experiments called Dynamic Surf, which have been conducted on board the International Space Station from 2013 to 2016. The present project mainly focuses on the relations between the Marangoni instability in a high-Prandtl-number (Pr= 67 and 112) liquid bridge and the dynamic free surface deformation (DSD) as well as the interfacial heat transfer. The dynamic free surface deformations of large-scale liquid bridges (say, for diameters greater than 10 mm) are measured with good accuracy by an optical imaging technique. It is found that there are two causes of the dynamic free surface deformation in the present study: the first is the time-dependent flow behavior inside the liquid bridge due to the Marangoni instability, and the second is the external disturbance due to the residual acceleration of gravity, i.e., g-jitter. The axial distributions of DSD along the free surface are measured for several conditions. The critical parameters for the onset of oscillatory Marangoni convection are also measured for various aspect ratios (i.e., relative height to the diameter) of the liquid bridge and various thermal boundary conditions. The characteristics of DSD and the onset conditions of instability are discussed in this paper.

Instabilities of Shallow Dynamic Thermocapillary Liquid Layers

NASA Technical Reports Server (NTRS)

Schwabe, D.; Moeller, U.; Schneider, J.; Scharmann, A.

1992-01-01

In the experiments reported here, correlation measurements with three fixed thermocouples and direct optical observations of the dynamically deformed liquid-gas interface were used to study the spatiotemporal structure of stable and unstable thermocapillary flows. The frequency, wavelength, phase speed, angle of propagation, and stability limits are reported for two geometrically different configurations of thermocapillary flow in side-heated thin liquid layers. A theoretical interpretation of the results is presented.

NMR Studies of Mass Transport in New Conducting Media for Fuel Cells

DTIC Science & Technology

2009-01-01

PEM films, for example those containing phosphoric acid and ionic liquids . Dynamical processes are probed at the short range by spin-lattice...structural environments of muticomponent PEM films, for example those containing phosphoric acid and ionic liquids . Dynamical processes are probed at the...correlation between water diffusivity and proton conductivity in the nanocomposites Transport properties of several ionic liquids (IL’s) and membranes

Study of silicon crystal surface formation based on molecular dynamics simulation results

NASA Astrophysics Data System (ADS)

Barinovs, G.; Sabanskis, A.; Muiznieks, A.

2014-04-01

The equilibrium shape of <110>-oriented single crystal silicon nanowire, 8 nm in cross-section, was found from molecular dynamics simulations using LAMMPS molecular dynamics package. The calculated shape agrees well to the shape predicted from experimental observations of nanocavities in silicon crystals. By parametrization of the shape and scaling to a known value of {111} surface energy, Wulff form for solid-vapor interface was obtained. The Wulff form for solid-liquid interface was constructed using the same model of the shape as for the solid-vapor interface. The parameters describing solid-liquid interface shape were found using values of surface energies in low-index directions known from published molecular dynamics simulations. Using an experimental value of the liquid-vapor interface energy for silicon and graphical solution of Herring's equation, we constructed angular diagram showing relative equilibrium orientation of solid-liquid, liquid-vapor and solid-vapor interfaces at the triple phase line. The diagram gives quantitative predictions about growth angles for different growth directions and formation of facets on the solid-liquid and solid-vapor interfaces. The diagram can be used to describe growth ridges appearing on the crystal surface grown from a melt. Qualitative comparison to the ridges of a Float zone silicon crystal cone is given.

Structural studies on choline-carboxylate bio-ionic liquids by x-ray scattering and molecular dynamics

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

Tanzi, Luana; Ramondo, Fabio, E-mail: fabio.ramondo@univaq.it; Caminiti, Ruggero

2015-09-21

We report a X-ray diffraction and molecular dynamics study on three choline-based bio-ionic liquids, choline formate, [Ch] [For], choline propanoate, [Ch][Pro], and choline butanoate, [Ch][But]. For the first time, this class of ionic liquids has been investigated by X-ray diffraction. Experimental and theoretical structure factors have been compared for each term of the series. Local structural organization has been obtained from ab initio calculations through static models of isolated ion pairs and dynamic simulations of small portions of liquids through twelve, ten, and nine ion pairs for [Ch][For], [Ch][Pro], and [Ch][But], respectively. All the theoretical models indicate that cations andmore » anions are connected by strong hydrogen bonding and form stable ion pairs in the liquid that are reminiscent of the static ab initio ion pairs. Different structural aspects may affect the radial distribution function, like the local structure of ion pairs and the conformation of choline. When small portions of liquids have been simulated by dynamic quantum chemical methods, some key structural features of the X-ray radial distribution function were well reproduced whereas the classical force fields here applied did not entirely reproduce all the observed structural features.« less

Interaction of proteins with ionic liquid, alcohol and DMSO and in situ generation of gold nano-clusters in a cell.

PubMed

Nandi, Somen; Parui, Sridip; Halder, Ritaban; Jana, Biman; Bhattacharyya, Kankan

2018-06-01

In this review, we give a brief overview on how the interaction of proteins with ionic liquids, alcohols and dimethyl sulfoxide (DMSO) influences the stability, conformational dynamics and function of proteins/enzymes. We present experimental results obtained from fluorescence correlation spectroscopy on the effect of ionic liquid or alcohol or DMSO on the size (more precisely, the diffusion constant) and conformational dynamics of lysozyme, cytochrome c and human serum albumin in aqueous solution. The interaction of ionic liquid with biomolecules (e.g. protein, DNA etc.) has emerged as a current frontier. We demonstrate that ionic liquids are excellent stabilizers of protein and DNA and, in some cases, cause refolding of a protein already denatured by chemical denaturing agents. We show that in ethanol-water binary mixture, proteins undergo non-monotonic changes in size and dynamics with increasing ethanol content. We also discuss the effect of water-DMSO mixture on the stability of proteins. We demonstrate how large-scale molecular dynamics simulations have revealed the molecular origin of this observed phenomenon and provide a microscopic picture of the immediate environment of the biomolecules. Finally, we describe how favorable interactions of ionic liquids may be utilized for in situ generation of fluorescent gold nano-clusters for imaging a live cell.

A new approach to molecular dynamics with non-adiabatic and spin-orbit effects with applications to QM/MM simulations of thiophene and selenophene

NASA Astrophysics Data System (ADS)

Pederzoli, Marek; Pittner, Jiří

2017-03-01

We present surface hopping dynamics on potential energy surfaces resulting from the spin-orbit splitting, i.e., surfaces corresponding to the eigenstates of the total electronic Hamiltonian including the spin-orbit coupling. In this approach, difficulties arise because of random phases of degenerate eigenvectors and possibility of crossings of the resulting mixed states. Our implementation solves these problems and allows propagation of the coefficients both in the representation of the spin free Hamiltonian and directly in the "diagonal representation" of the mixed states. We also provide a detailed discussion of the state crossing and point out several peculiarities that were not mentioned in the previous literature. We also incorporate the effect of the environment via the quantum mechanics/molecular mechanics approach. As a test case, we apply our methodology to deactivation of thiophene and selenophene in the gas phase, ethanol solution, and bulk liquid phase. First, 100 trajectories without spin-orbit coupling have been calculated for thiophene starting both in S1 and S2 states. A subset of 32 initial conditions starting in the S2 state was then used for gas phase simulations with spin-orbit coupling utilizing the 3-step integrator of SHARC, our implementation of the 3-step propagator in Newton-X and two new "one-step" approaches. Subsequently, we carried out simulations in ethanol solution and bulk liquid phase for both thiophene and selenophene. For both molecules, the deactivation of the S2 state proceeds via the ring opening pathway. The total population of triplet states reaches around 15% and 40% after 80 fs for thiophene and selenophene, respectively. However, it only begins growing after the ring opening is initiated; hence, the triplet states do not directly contribute to the deactivation mechanism. For thiophene, the resulting deactivation lifetime of the S2 state was 68 fs in the gas phase, 76 fs in ethanol solution, and 78 fs in the liquid phase, in a good agreement with the experimental value of 80 fs (liquid phase). For selenophene, the obtained S2 lifetime was 60 fs in the gas phase and 62 fs for both ethanol solution and liquid phase. The higher rate of intersystem crossing to the triplet states in selenophene is likely the reason for the lower fluorescence observed in selenium containing polymer compounds.

Accretion Dynamics on Wet Granular Materials

NASA Astrophysics Data System (ADS)

Saingier, Guillaume; Sauret, Alban; Jop, Pierre

2017-05-01

Wet granular aggregates are common precursors of construction materials, food, and health care products. The physical mechanisms involved in the mixing of dry grains with a wet substrate are not well understood and difficult to control. Here, we study experimentally the accretion of dry grains on a wet granular substrate by measuring the growth dynamics of the wet aggregate. We show that this aggregate is fully saturated and its cohesion is ensured by the capillary depression at the air-liquid interface. The growth dynamics is controlled by the liquid fraction at the surface of the aggregate and exhibits two regimes. In the viscous regime, the growth dynamics is limited by the capillary-driven flow of liquid through the granular packing to the surface of the aggregate. In the capture regime, the capture probability depends on the availability of the liquid at the saturated interface, which is controlled by the hydrostatic depression in the material. We propose a model that rationalizes our observations and captures both dynamics based on the evolution of the capture probability with the hydrostatic depression.

Seeing real-space dynamics of liquid water through inelastic x-ray scattering.

PubMed

Iwashita, Takuya; Wu, Bin; Chen, Wei-Ren; Tsutsui, Satoshi; Baron, Alfred Q R; Egami, Takeshi

2017-12-01

Water is ubiquitous on earth, but we know little about the real-space motion of molecules in liquid water. We demonstrate that high-resolution inelastic x-ray scattering measurement over a wide range of momentum and energy transfer makes it possible to probe real-space, real-time dynamics of water molecules through the so-called Van Hove function. Water molecules are found to be strongly correlated in space and time with coupling between the first and second nearest-neighbor molecules. The local dynamic correlation of molecules observed here is crucial to a fundamental understanding of the origin of the physical properties of water, including viscosity. The results also suggest that the quantum-mechanical nature of hydrogen bonds could influence its dynamics. The approach used here offers a powerful experimental method for investigating real-space dynamics of liquids.

A Study on Optimal Sizing of Pipeline Transporting Equi-sized Particulate Solid-Liquid Mixture

NASA Astrophysics Data System (ADS)

Asim, Taimoor; Mishra, Rakesh; Pradhan, Suman; Ubbi, Kuldip

2012-05-01

Pipelines transporting solid-liquid mixtures are of practical interest to the oil and pipe industry throughout the world. Such pipelines are known as slurry pipelines where the solid medium of the flow is commonly known as slurry. The optimal designing of such pipelines is of commercial interests for their widespread acceptance. A methodology has been evolved for the optimal sizing of a pipeline transporting solid-liquid mixture. Least cost principle has been used in sizing such pipelines, which involves the determination of pipe diameter corresponding to the minimum cost for given solid throughput. The detailed analysis with regard to transportation of slurry having solids of uniformly graded particles size has been included. The proposed methodology can be used for designing a pipeline for transporting any solid material for different solid throughput.

Detection and quantitative determination of heavy metals in electronic cigarette refill liquids using Total Reflection X-ray Fluorescence Spectrometry.

PubMed

Kamilari, Eleni; Farsalinos, Konstantinos; Poulas, Konstantinos; Kontoyannis, Christos G; Orkoula, Malvina G

2018-06-01

Electronic cigarettes are considered healthier alternatives to conventional cigarettes containing tobacco. They produce vapor through heating of the refill liquids (e-liquids) which consist of propylene glycol, vegetable glycerin, nicotine (in various concentrations), water and flavoring agents. Heavy metals may enter the refill liquid during the production, posing a risk for consumer's health due to their toxicity. The objective of the present study was the development of a methodology for the detection and quantitative analysis of cadmium (Cd), lead (Pb), nickel (Ni), copper (Cu), arsenic (As) and chromium (Cr), employing Total Reflection X-Ray Fluorescence Spectroscopy (TXRF) as an alternative technique to ICP-MS or ICP-OES commonly used for this type of analysis. TXRF was chosen due to its advantages, which include short analysis time, promptness, simultaneous multi-element analysis capability and minimum sample preparation, low purchase and operational cost. The proposed methodology was applied to a large number of electronic cigarette liquids commercially available, as well as their constituents, in order to evaluate their safety. TXRF may be a valuable tool for probing heavy metals in electronic cigarette refill liquids to serve for the protection of human health. Copyright © 2018 Elsevier Ltd. All rights reserved.

Coaxial gas-liquid jet: Dispersion and dynamics

NASA Astrophysics Data System (ADS)

Poplavski, S. V.; Boiko, V. M.; Lotov, V. V.; Nesterov, A. Yu.

2018-03-01

The aim of the work was to study the pneumatic spraying of liquids in a gas jet with reference to the creation of high-flow nozzles. A complex experimental study of a coaxial jet was performed with a central supply of liquid beyond the cutoff of the confusor nozzle at subsonic and supersonic flow conditions. A set of optical methods for flows diagnostics that can function in dense gas-liquid jets provides new data on the structure of the spray: the gas velocity field without liquid, shadow visualization of the geometry and wave structure of the jet with and without fluid, the velocity profiles of the liquid phase, size distribution of the droplets. The key parameters of the liquid breakup processes for the We numbers are obtained. A dynamic approach to the determination of average droplet sizes is considered. A physical model of a coaxial gas-liquid jet with a central fluid supply is proposed.

Salting-out assisted liquid-liquid extraction and partial least squares regression to assay low molecular weight polycyclic aromatic hydrocarbons leached from soils and sediments

NASA Astrophysics Data System (ADS)

Bressan, Lucas P.; do Nascimento, Paulo Cícero; Schmidt, Marcella E. P.; Faccin, Henrique; de Machado, Leandro Carvalho; Bohrer, Denise

2017-02-01

A novel method was developed to determine low molecular weight polycyclic aromatic hydrocarbons in aqueous leachates from soils and sediments using a salting-out assisted liquid-liquid extraction, synchronous fluorescence spectrometry and a multivariate calibration technique. Several experimental parameters were controlled and the optimum conditions were: sodium carbonate as the salting-out agent at concentration of 2 mol L- 1, 3 mL of acetonitrile as extraction solvent, 6 mL of aqueous leachate, vortexing for 5 min and centrifuging at 4000 rpm for 5 min. The partial least squares calibration was optimized to the lowest values of root mean squared error and five latent variables were chosen for each of the targeted compounds. The regression coefficients for the true versus predicted concentrations were higher than 0.99. Figures of merit for the multivariate method were calculated, namely sensitivity, multivariate detection limit and multivariate quantification limit. The selectivity was also evaluated and other polycyclic aromatic hydrocarbons did not interfere in the analysis. Likewise, high performance liquid chromatography was used as a comparative methodology, and the regression analysis between the methods showed no statistical difference (t-test). The proposed methodology was applied to soils and sediments of a Brazilian river and the recoveries ranged from 74.3% to 105.8%. Overall, the proposed methodology was suitable for the targeted compounds, showing that the extraction method can be applied to spectrofluorometric analysis and that the multivariate calibration is also suitable for these compounds in leachates from real samples.

Ab-initio study of several static and dynamic properties of liquid palladium and platinum

NASA Astrophysics Data System (ADS)

González, L. E.; González, D. J.; Molla, Mohammad Riazuddin; Ahmed, A. Z. Ziauddin; Bhuiyan, G. M.

2017-08-01

We report a study on several static and dynamic properties of liquid Pd and Pt metals at thermodynamic conditions near their respective triple points. The calculations have been carried out by an ab initio molecular dynamics simulation technique. Results are reported for several static structural magnitudes which are compared with the available X-ray diffraction. As for the dynamic properties, results have been obtained for both single and collective dynamical magnitudes as well as for some transport coeffcients which are compared with the corresponding experimental data.

Habitable Planets with Dynamic System of Global Air-Liquid-Solid Planet and Life

NASA Astrophysics Data System (ADS)

Miura, Y.; Kato, T.

2017-11-01

Habitable zone is dynamic three phase states (air-liquid-solid), which will be obtained in water-planet with volatile exchanges. Water and carbon-bearing grains at older extraterrestrial stones suggest that there are no global ocean water system.

An ab initio study of the structure and atomic transport in bulk liquid Ag and its liquid-vapor interface

NASA Astrophysics Data System (ADS)

del Rio, Beatriz G.; González, David J.; González, Luis E.

2016-10-01

Several static and dynamic properties of bulk liquid Ag at a thermodynamic state near its triple point have been calculated by means of ab initio molecular dynamics simulations. The calculated static structure shows a very good agreement with the available experimental data. The dynamical structure reveals propagating excitations whose dispersion at long wavelengths is compatible with the experimental sound velocity. Results are also reported for other transport coefficients. Additional simulations have also been performed so as to study the structure of the free liquid surface. The calculated longitudinal ionic density profile shows an oscillatory behaviour, whose properties are analyzed through macroscopic and microscopic methods. The intrinsic X-ray reflectivity of the surface is predicted to show a layering peak associated to the interlayer distance.

Dynamics of Liquid-Filled Projectiles

DTIC Science & Technology

1976-04-01

1 Estimate of Shape of the Free Surface of the Liquid in a Liquid-Pilled Projectile During Acceleration 6 CHAPTER II. ANGULAR ACCELERATION OF THE...LIQUID IN A LIQUID-FILLED PROJECTILE DURING FLIGHT 13 Liquid "Spinup" in Configuration A 13 Angular Acceleration of the Liquid in Con... Angular Acceleration. 13 2.2 Tangential Velocity of Liquid Versus Radial Position at Several Values of Time (Liquid Configuration A) 21 2.3 Tangential

Helicopter-V/STOL dynamic wind and turbulence design methodology

NASA Technical Reports Server (NTRS)

Bailey, J. Earl

1987-01-01

Aircraft and helicopter accidents due to severe dynamic wind and turbulence continue to present challenging design problems. The development of the current set of design analysis tools for a aircraft wind and turbulence design began in the 1940's and 1950's. The areas of helicopter dynamic wind and turbulence modeling and vehicle response to severe dynamic wind inputs (microburst type phenomena) during takeoff and landing remain as major unsolved design problems from a lack of both environmental data and computational methodology. The development of helicopter and V/STOL dynamic wind and turbulence response computation methology is reviewed, the current state of the design art in industry is outlined, and comments on design methodology are made which may serve to improve future flight vehicle design.

Ab initio calculation of the electronic absorption spectrum of liquid water

NASA Astrophysics Data System (ADS)

Martiniano, Hugo F. M. C.; Galamba, Nuno; Cabral, Benedito J. Costa

2014-04-01

The electronic absorption spectrum of liquid water was investigated by coupling a one-body energy decomposition scheme to configurations generated by classical and Born-Oppenheimer Molecular Dynamics (BOMD). A Frenkel exciton Hamiltonian formalism was adopted and the excitation energies in the liquid phase were calculated with the equation of motion coupled cluster with single and double excitations method. Molecular dynamics configurations were generated by different approaches. Classical MD were carried out with the TIP4P-Ew and AMOEBA force fields. The BLYP and BLYP-D3 exchange-correlation functionals were used in BOMD. Theoretical and experimental results for the electronic absorption spectrum of liquid water are in good agreement. Emphasis is placed on the relationship between the structure of liquid water predicted by the different models and the electronic absorption spectrum. The theoretical gas to liquid phase blue-shift of the peak positions of the electronic absorption spectrum is in good agreement with experiment. The overall shift is determined by a competition between the O-H stretching of the water monomer in liquid water that leads to a red-shift and polarization effects that induce a blue-shift. The results illustrate the importance of coupling many-body energy decomposition schemes to molecular dynamics configurations to carry out ab initio calculations of the electronic properties in liquid phase.

Hierarchical Multiscale Modeling of Macromolecules and their Assemblies

PubMed Central

Ortoleva, P.; Singharoy, A.; Pankavich, S.

2013-01-01

Soft materials (e.g., enveloped viruses, liposomes, membranes and supercooled liquids) simultaneously deform or display collective behaviors, while undergoing atomic scale vibrations and collisions. While the multiple space-time character of such systems often makes traditional molecular dynamics simulation impractical, a multiscale approach has been presented that allows for long-time simulation with atomic detail based on the co-evolution of slowly-varying order parameters (OPs) with the quasi-equilibrium probability density of atomic configurations. However, this approach breaks down when the structural change is extreme, or when nearest-neighbor connectivity of atoms is not maintained. In the current study, a self-consistent approach is presented wherein OPs and a reference structure co-evolve slowly to yield long-time simulation for dynamical soft-matter phenomena such as structural transitions and self-assembly. The development begins with the Liouville equation for N classical atoms and an ansatz on the form of the associated N-atom probability density. Multiscale techniques are used to derive Langevin equations for the coupled OP-configurational dynamics. The net result is a set of equations for the coupled stochastic dynamics of the OPs and centers of mass of the subsystems that constitute a soft material body. The theory is based on an all-atom methodology and an interatomic force field, and therefore enables calibration-free simulations of soft matter, such as macromolecular assemblies. PMID:23671457

40 CFR 98.236 - Data reporting requirements.

Code of Federal Regulations, 2011 CFR

2011-07-01

... equipment type. (8) For gas emitted from produced oil sent to atmospheric tanks: (i) For wellhead gas-liquid... collectively for Calculation Methodology 3 and 4 of § 98.233(j). (iii) For wellhead gas-liquid separators and... (CONTINUED) MANDATORY GREENHOUSE GAS REPORTING Petroleum and Natural Gas Systems § 98.236 Data reporting...

Excimer Formation Dynamics of Dipyrenyldecane in Structurally Different Ionic Liquids.

PubMed

Yadav, Anita; Pandey, Siddharth

2017-12-07

Ionic liquids, being composed of ions alone, may offer alternative pathways for molecular aggregation. These pathways could be controlled by the chemical structure of the cation and the anion of the ionic liquids. Intramolecular excimer formation dynamics of a bifluorophoric probe, 1,3-bis(1-pyrenyl)decane [1Py(10)1Py], where the fluorophoric pyrene moieties are separated by a long decyl chain, is investigated in seven different ionic liquids in 10-90 °C temperature range. The long alkyl separator allows for ample interaction with the solubilizing milieu prior to the formation of the excimer. The ionic liquids are composed of two sets, one having four ionic liquids of 1-butyl-3-methylimidazolium cation ([bmim + ]) with different anions and the other having four ionic liquids of bis(trifluoromethylsulfonyl)imide anion ([Tf 2 N - ]) with different cations. The excimer-to-monomer emission intensity ratio (I E /I M ) is found to increase with increasing temperature in sigmoidal fashion. Chemical structure of the ionic liquid controls the excimer formation efficiency, as I E /I M values within ionic liquids with the same viscosities are found to be significantly different. The excited-state intensity decay kinetics of 1Py(10)1Py in ionic liquids do not adhere to a simplistic Birk's scheme, where only one excimer conformer forms after excitation. The apparent rate constants of excimer formation (k a ) in highly viscous ionic liquids are an order of magnitude lower than those reported in organic solvents. In general, the higher the viscosity of the ionic liquid, the more sensitive is the k a to the temperature with higher activation energy, E a . The trend in E a is found to be similar to that for activation energy of the viscous flow (E a,η ). Stokes-Einstein relationship is not followed in [bmim + ] ionic liquids; however, with the exception of [choline][Tf 2 N], it is found to be followed in [Tf 2 N - ] ionic liquids suggesting the cyclization dynamics of 1Py(10)1Py to be diffusion-controlled and to depend on the viscosity of the ionic liquid irrespective of the identity of the cation. The dependence of ionic liquid structure on cyclization dynamics to form intramolecular excimer is amply highlighted.

Molecular dynamics simulation of nonlinear spectroscopies of intermolecular motions in liquid water.

PubMed

Yagasaki, Takuma; Saito, Shinji

2009-09-15

Water is the most extensively studied of liquids because of both its ubiquity and its anomalous thermodynamic and dynamic properties. The properties of water are dominated by hydrogen bonds and hydrogen bond network rearrangements. Fundamental information on the dynamics of liquid water has been provided by linear infrared (IR), Raman, and neutron-scattering experiments; molecular dynamics simulations have also provided insights. Recently developed higher-order nonlinear spectroscopies open new windows into the study of the hydrogen bond dynamics of liquid water. For example, the vibrational lifetimes of stretches and a bend, intramolecular features of water dynamics, can be accurately measured and are found to be on the femtosecond time scale at room temperature. Higher-order nonlinear spectroscopy is expressed by a multitime correlation function, whereas traditional linear spectroscopy is given by a one-time correlation function. Thus, nonlinear spectroscopy yields more detailed information on the dynamics of condensed media than linear spectroscopy. In this Account, we describe the theoretical background and methods for calculating higher order nonlinear spectroscopy; equilibrium and nonequilibrium molecular dynamics simulations, and a combination of both, are used. We also present the intermolecular dynamics of liquid water revealed by fifth-order two-dimensional (2D) Raman spectroscopy and third-order IR spectroscopy. 2D Raman spectroscopy is sensitive to couplings between modes; the calculated 2D Raman signal of liquid water shows large anharmonicity in the translational motion and strong coupling between the translational and librational motions. Third-order IR spectroscopy makes it possible to examine the time-dependent couplings. The 2D IR spectra and three-pulse photon echo peak shift show the fast frequency modulation of the librational motion. A significant effect of the translational motion on the fast frequency modulation of the librational motion is elucidated by introducing the "translation-free" molecular dynamics simulation. The isotropic pump-probe signal and the polarization anisotropy decay show fast transfer of the librational energy to the surrounding water molecules, followed by relaxation to the hot ground state. These theoretical methods do not require frequently used assumptions and can thus be called ab initio methods; together with multidimensional nonlinear spectroscopies, they provide powerful methods for examining the inter- and intramolecular details of water dynamics.

Thermodynamic properties by equation of state and from Ab initio molecular dynamics of liquid potassium under pressure

NASA Astrophysics Data System (ADS)

Li, Huaming; Tian, Yanting; Sun, Yongli; Li, Mo; Nonequilibrium materials; physics Team; Computational materials science Team

In this work, we apply a general equation of state of liquid and Ab initio molecular-dynamics method to study thermodynamic properties in liquid potassium under high pressure. Isothermal bulk modulus and molar volume of molten sodium are calculated within good precision as compared with the experimental data. The calculated internal energy data and the calculated values of isobaric heat capacity of molten potassium show the minimum along the isothermal lines as the previous result obtained in liquid sodium. The expressions for acoustical parameter and nonlinearity parameter are obtained based on thermodynamic relations from the equation of state. Both parameters for liquid potassium are calculated under high pressure along the isothermal lines by using the available thermodynamic data and numeric derivations. Furthermore, Ab initio molecular-dynamics simulations are used to calculate some thermodynamic properties of liquid potassium along the isothermal lines. Scientific Research Starting Foundation from Taiyuan university of Technology, Shanxi Provincial government (``100-talents program''), China Scholarship Council and National Natural Science Foundation of China (NSFC) under Grant No. 51602213.

The inherent dynamics of a molecular liquid: geodesic pathways through the potential energy landscape of a liquid of linear molecules.

PubMed

Jacobson, Daniel; Stratt, Richard M

2014-05-07

Because the geodesic pathways that a liquid follows through its potential energy landscape govern its slow, diffusive motion, we suggest that these pathways are logical candidates for the title of a liquid's "inherent dynamics." Like their namesake "inherent structures," these objects are simply features of the system's potential energy surface and thus provide views of the system's structural evolution unobstructed by thermal kinetic energy. This paper shows how these geodesic pathways can be computed for a liquid of linear molecules, allowing us to see precisely how such molecular liquids mix rotational and translational degrees of freedom into their dynamics. The ratio of translational to rotational components of the geodesic path lengths, for example, is significantly larger than would be expected on equipartition grounds, with a value that scales with the molecular aspect ratio. These and other features of the geodesics are consistent with a picture in which molecular reorientation adiabatically follows translation-molecules largely thread their way through narrow channels available in the potential energy landscape.

The inherent dynamics of a molecular liquid: Geodesic pathways through the potential energy landscape of a liquid of linear molecules

NASA Astrophysics Data System (ADS)

Jacobson, Daniel; Stratt, Richard M.

2014-05-01

Because the geodesic pathways that a liquid follows through its potential energy landscape govern its slow, diffusive motion, we suggest that these pathways are logical candidates for the title of a liquid's "inherent dynamics." Like their namesake "inherent structures," these objects are simply features of the system's potential energy surface and thus provide views of the system's structural evolution unobstructed by thermal kinetic energy. This paper shows how these geodesic pathways can be computed for a liquid of linear molecules, allowing us to see precisely how such molecular liquids mix rotational and translational degrees of freedom into their dynamics. The ratio of translational to rotational components of the geodesic path lengths, for example, is significantly larger than would be expected on equipartition grounds, with a value that scales with the molecular aspect ratio. These and other features of the geodesics are consistent with a picture in which molecular reorientation adiabatically follows translation—molecules largely thread their way through narrow channels available in the potential energy landscape.

Discrete and continuous dynamics modeling of a mass moving on a flexible structure

NASA Technical Reports Server (NTRS)

Herman, Deborah Ann

1992-01-01

A general discrete methodology for modeling the dynamics of a mass that moves on the surface of a flexible structure is developed. This problem was motivated by the Space Station/Mobile Transporter system. A model reduction approach is developed to make the methodology applicable to large structural systems. To validate the discrete methodology, continuous formulations are also developed. Three different systems are examined: (1) simply-supported beam, (2) free-free beam, and (3) free-free beam with two points of contact between the mass and the flexible beam. In addition to validating the methodology, parametric studies were performed to examine how the system's physical properties affect its dynamics.

A multi-criteria decision aid methodology to design electric vehicles public charging networks

NASA Astrophysics Data System (ADS)

Raposo, João; Rodrigues, Ana; Silva, Carlos; Dentinho, Tomaz

2015-05-01

This article presents a new multi-criteria decision aid methodology, dynamic-PROMETHEE, here used to design electric vehicle charging networks. In applying this methodology to a Portuguese city, results suggest that it is effective in designing electric vehicle charging networks, generating time and policy based scenarios, considering offer and demand and the city's urban structure. Dynamic-PROMETHE adds to the already known PROMETHEE's characteristics other useful features, such as decision memory over time, versatility and adaptability. The case study, used here to present the dynamic-PROMETHEE, served as inspiration and base to create this new methodology. It can be used to model different problems and scenarios that may present similar requirement characteristics.

Comparison of Laminar and Linear Eddy Model Closures for Combustion Instability Simulations

DTIC Science & Technology

2015-07-01

14. ABSTRACT Unstable liquid rocket engines can produce highly complex dynamic flowfields with features such as rapid changes in temperature and...applicability. In the present study, the linear eddy model (LEM) is applied to an unstable single element liquid rocket engine to assess its performance and to...Sankaran‡ Air Force Research Laboratory, Edwards AFB, CA, 93524 Unstable liquid rocket engines can produce highly complex dynamic flowfields with features

Molecular Dynamics Simulations of Simple Liquids

ERIC Educational Resources Information Center

Speer, Owner F.; Wengerter, Brian C.; Taylor, Ramona S.

2004-01-01

An experiment, in which students were given the opportunity to perform molecular dynamics simulations on a series of molecular liquids using the Amber suite of programs, is presented. They were introduced to both physical theories underlying classical mechanics simulations and to the atom-atom pair distribution function.

How are soap bubbles blown? Fluid dynamics of soap bubble blowing

NASA Astrophysics Data System (ADS)

Davidson, John; Lambert, Lori; Sherman, Erica; Wei, Timothy; Ryu, Sangjin

2013-11-01

Soap bubbles are a common interfacial fluid dynamics phenomenon having a long history of delighting not only children and artists but also scientists. In contrast to the dynamics of liquid droplets in gas and gas bubbles in liquid, the dynamics of soap bubbles has not been well documented. This is possibly because studying soap bubbles is more challenging due to there existing two gas-liquid interfaces. Having the thin-film interface seems to alter the characteristics of the bubble/drop creation process since the interface has limiting factors such as thickness. Thus, the main objective of this study is to determine how the thin-film interface differentiates soap bubbles from gas bubbles and liquid drops. To investigate the creation process of soap bubbles, we constructed an experimental model consisting of air jet flow and a soap film, which consistently replicates the conditions that a human produces when blowing soap bubbles, and examined the interaction between the jet and the soap film using the high-speed videography and the particle image velocimetry.

Experimental Methodology for Measuring Combustion and Injection-Coupled Responses

NASA Technical Reports Server (NTRS)

Cavitt, Ryan C.; Frederick, Robert A.; Bazarov, Vladimir G.

2006-01-01

A Russian scaling methodology for liquid rocket engines utilizing a single, full scale element is reviewed. The scaling methodology exploits the supercritical phase of the full scale propellants to simplify scaling requirements. Many assumptions are utilized in the derivation of the scaling criteria. A test apparatus design is presented to implement the Russian methodology and consequently verify the assumptions. This test apparatus will allow researchers to assess the usefulness of the scaling procedures and possibly enhance the methodology. A matrix of the apparatus capabilities for a RD-170 injector is also presented. Several methods to enhance the methodology have been generated through the design process.

Methodologies for launcher-payload coupled dynamic analysis

NASA Astrophysics Data System (ADS)

Fransen, S. H. J. A.

2012-06-01

An important step in the design and verification process of spacecraft structures is the coupled dynamic analysis with the launch vehicle in the low-frequency domain, also referred to as coupled loads analysis (CLA). The objective of such analyses is the computation of the dynamic environment of the spacecraft (payload) in terms of interface accelerations, interface forces, center of gravity (CoG) accelerations as well as the internal state of stress. In order to perform an efficient, fast and accurate launcher-payload coupled dynamic analysis, various methodologies have been applied and developed. The methods are related to substructuring techniques, data recovery techniques, the effects of prestress and fluids and time integration problems. The aim of this paper was to give an overview of these methodologies and to show why, how and where these techniques can be used in the process of launcher-payload coupled dynamic analysis. In addition, it will be shown how these methodologies fit together in a library of procedures which can be used with the MSC.Nastran™ solution sequences.

Simulation and Theory of Ions at Atmospherically Relevant Aqueous Liquid-Air Interfaces

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

Tobias, Douglas J.; Stern, Abraham C.; Baer, Marcel D.

2013-04-01

Chemistry occurring at or near the surfaces of aqueous droplets and thin films in the atmosphere influences air quality and climate. Molecular dynamics simulations are becoming increasingly useful for gaining atomic-scale insight into the structure and reactivity of aqueous interfaces in the atmosphere. Here we review simulation studies of atmospherically relevant aqueous liquid-air interfaces, with an emphasis on ions that play important roles in the chemistry of atmospheric aerosols. In addition to surveying results from simulation studies, we discuss challenges to the refinement and experimental validation of the methodology for simulating ion adsorption to the air-water interface, and recent advancesmore » in elucidating the driving forces for adsorption. We also review the recent development of a dielectric continuum theory that is capable of reproducing simulation and experimental data on ion behavior at aqueous interfaces. MDB and CJM acknowledge support from the US Department of Energy's Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. Pacific Northwest National Laboratory (PNNL) is operated for the Department of Energy by Battelle. MDB is supported by the Linus Pauling Distinguished Postdoctoral Fellowship Program at PNNL.« less

Incorporating contact angles in the surface tension force with the ACES interface curvature scheme

NASA Astrophysics Data System (ADS)

Owkes, Mark

2017-11-01

In simulations of gas-liquid flows interacting with solid boundaries, the contact line dynamics effect the interface motion and flow field through the surface tension force. The surface tension force is directly proportional to the interface curvature and the problem of accurately imposing a contact angle must be incorporated into the interface curvature calculation. Many commonly used algorithms to compute interface curvatures (e.g., height function method) require extrapolating the interface, with defined contact angle, into the solid to allow for the calculation of a curvature near a wall. Extrapolating can be an ill-posed problem, especially in three-dimensions or when multiple contact lines are near each other. We have developed an accurate methodology to compute interface curvatures that allows for contact angles to be easily incorporated while avoiding extrapolation and the associated challenges. The method, known as Adjustable Curvature Evaluation Scale (ACES), leverages a least squares fit of a polynomial to points computed on the volume-of-fluid (VOF) representation of the gas-liquid interface. The method is tested by simulating canonical test cases and then applied to simulate the injection and motion of water droplets in a channel (relevant to PEM fuel cells).

A possible structural signature of the onset of cooperativity in metallic liquids

NASA Astrophysics Data System (ADS)

Dai, R.; Ashcraft, R.; Kelton, K. F.

2018-05-01

It is widely, although not universally, believed that there must be a connection between liquid dynamics and the structure. Previous supporting studies, for example, have demonstrated a link between the structural evolution in the liquid and kinetic fragility. Here, new results are presented that strengthen the evidence for a connection. By combining the results from high-energy synchrotron X-ray scattering studies of containerlessly processed supercooled liquids with viscosity measurements, an accelerated rate of structural ordering beyond the nearest neighbors in the liquid is demonstrated to correlate with the temperature at which the viscosity transitions from Arrhenius to super-Arrhenius behavior. This is the first confirmation of predictions from several recent molecular dynamics studies.

Molecular dynamics simulation of the ionic liquid N-ethyl-N,N-dimethyl-N-(2-methoxyethyl)ammonium bis(trifluoromethanesulfonyl)imide.

PubMed

Siqueira, Leonardo J A; Ribeiro, Mauro C C

2007-10-11

Thermodynamics, structure, and dynamics of an ionic liquid based on a quaternary ammonium salt with ether side chain, namely, N-ethyl-N,N-dimethyl-N-(2-methoxyethyl)ammonium bis(trifluoromethanesulfonyl)imide, MOENM2E TFSI, are investigated by molecular dynamics (MD) simulations. Average density and configurational energy of simulated MOENM2E TFSI are interpreted with models that take into account empirical ionic volumes. A throughout comparison of the equilibrium structure of MOENM2E TFSI with previous results for the more common ionic liquids based on imidazolium cations is provided. Several time correlation functions are used to reveal the microscopic dynamics of MOENM2E TFSI. Structural relaxation is discussed by the calculation of simultaneous space-time correlation functions. Temperature effects on transport coefficients (diffusion, conductivity, and viscosity) are investigated. The ratio between the actual conductivity and the estimate from ionic diffusion by the Nernst-Einstein equation indicates that correlated motion of neighboring ions in MOENM2E TFSI is similar to imidazolium ionic liquids. In line with experiment, Walden plot of conductivity and viscosity indicates that simulated MOENM2E TFSI should be classified as a poor ionic liquid.

A Simple and Universal Gel Permeation Chromatography Technique for Precise Molecular Weight Characterization of Well-Defined Poly(ionic liquid)s

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

He, Hongkun; Zhong, Mingjiang; Adzima, Brian

2013-03-20

Poly(ionic liquid)s (PILs) are an important class of technologically relevant materials. However, characterization of well-defined polyionic materials remains a challenge. Herein, we have developed a simple and versatile gel permeation chromatography (GPC) methodology for molecular weight (MW) characterization of PILs with a variety of anions. PILs with narrow MW distributions were synthesized via atom transfer radical polymerization, and the MWs obtained from GPC were further confirmed via nuclear magnetic resonance end group analysis.

Numerical parametric studies of spray combustion instability

NASA Technical Reports Server (NTRS)

Pindera, M. Z.

1993-01-01

A coupled numerical algorithm has been developed for studies of combustion instabilities in spray-driven liquid rocket engines. The model couples gas and liquid phase physics using the method of fractional steps. Also introduced is a novel, efficient methodology for accounting for spray formation through direct solution of liquid phase equations. Preliminary parametric studies show marked sensitivity of spray penetration and geometry to droplet diameter, considerations of liquid core, and acoustic interactions. Less sensitivity was shown to the combustion model type although more rigorous (multi-step) formulations may be needed for the differences to become apparent.

Electronic properties of liquid Hg-In alloys : Ab-initio molecular dynamics study

NASA Astrophysics Data System (ADS)

Sharma, Nalini; Thakur, Anil; Ahluwalia, P. K.

2016-05-01

Ab-initio molecular dynamics simulations are performed to study the structural properties of liquid Hg-In alloys. The interatomic interactions are described by ab-initio pseudopotentials given by Troullier and Martins. Three liquid Hg-In alloys (Hg10In90, Hg30In70,. Hg50In50, Hg70In30, and Hg90Pb10) at 299 K are considered. The calculated results for liquid Hg (l-Hg) and lead (l-In) are also drawn. Along with the calculated results of considered five liquid alloys of Hg-In alloy. The results obtained from electronic properties namely total density of state and partial density of states help to find the local arrangement of Hg and In atoms and the presence of liquid state in the considered five alloys.

On the mode-coupling treatment of collective density fluctuations for quantum liquids: para-hydrogen and normal liquid helium.

PubMed

Kletenik-Edelman, Orly; Reichman, David R; Rabani, Eran

2011-01-28

A novel quantum mode coupling theory combined with a kinetic approach is developed for the description of collective density fluctuations in quantum liquids characterized by Boltzmann statistics. Three mode-coupling approximations are presented and applied to study the dynamic response of para-hydrogen near the triple point and normal liquid helium above the λ-transition. The theory is compared with experimental results and to the exact imaginary time data generated by path integral Monte Carlo simulations. While for liquid para-hydrogen the combination of kinetic and quantum mode-coupling theory provides semi-quantitative results for both short and long time dynamics, it fails for normal liquid helium. A discussion of this failure based on the ideal gas limit is presented.

Mechanisms of the Diffusion of Nonpolar Substances in a Hydrophilic Ionic Liquid

NASA Astrophysics Data System (ADS)

Atamas', N. A.

2018-01-01

The structural-dynamic features of ionic liquid-nonpolar substance systems are studied by means of molecular dynamics using Frenkel's fundamental theory of a liquid and the phonon theory of the thermodynamics of a liquid, in combination with the DL_POLY_4.05 software package. Argon, methane, and benzene molecules serve as the dissolved substances. Model concepts are proposed and analyzed to describe the diffusion of molecules of a dissolved substance in an ionic liquid. It is shown that an increase in the mass of the molecules of a dissolved nonpolar substance correlates with their mobility in a hydrophilic ionic liquid (IL). This determines the diffusion of the components of dmim+/Cl- IL solutions and is responsible for the anomalous behavior of the solubility of nonpolar substances in them.

Liquid li structure and dynamics: A comparison between OFDFT and second nearest-neighbor embedded-atom method

DOE PAGES

Chen, Mohan; Vella, Joseph R.; Panagiotopoulos, Athanassios Z.; ...

2015-04-08

The structure and dynamics of liquid lithium are studied using two simulation methods: orbital-free (OF) first-principles molecular dynamics (MD), which employs OF density functional theory (DFT), and classical MD utilizing a second nearest-neighbor embedded-atom method potential. The properties we studied include the dynamic structure factor, the self-diffusion coefficient, the dispersion relation, the viscosity, and the bond angle distribution function. Our simulation results were compared to available experimental data when possible. Each method has distinct advantages and disadvantages. For example, OFDFT gives better agreement with experimental dynamic structure factors, yet is more computationally demanding than classical simulations. Classical simulations can accessmore » a broader temperature range and longer time scales. The combination of first-principles and classical simulations is a powerful tool for studying properties of liquid lithium.« less

Seeing real-space dynamics of liquid water through inelastic x-ray scattering

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

Iwashita, Takuya; Wu, Bin; Chen, Wei-Ren

Water is ubiquitous on earth, but we know little about the real-space motion of molecules in liquid water. We demonstrate that high-resolution inelastic x-ray scattering measurement over a wide range of momentum and energy transfer makes it possible to probe real-space, real-time dynamics of water molecules through the so-called Van Hove function. Water molecules are found to be strongly correlated in space and time with coupling between the first and second nearest-neighbor molecules. The local dynamic correlation of molecules observed here is crucial to a fundamental understanding of the origin of the physical properties of water, including viscosity. The resultsmore » also suggest that the quantum-mechanical nature of hydrogen bonds could influence its dynamics. Finally, the approach used here offers a powerful experimental method for investigating real-space dynamics of liquids.« less

Seeing real-space dynamics of liquid water through inelastic x-ray scattering

DOE PAGES

Iwashita, Takuya; Wu, Bin; Chen, Wei-Ren; ...

2017-12-22

Water is ubiquitous on earth, but we know little about the real-space motion of molecules in liquid water. We demonstrate that high-resolution inelastic x-ray scattering measurement over a wide range of momentum and energy transfer makes it possible to probe real-space, real-time dynamics of water molecules through the so-called Van Hove function. Water molecules are found to be strongly correlated in space and time with coupling between the first and second nearest-neighbor molecules. The local dynamic correlation of molecules observed here is crucial to a fundamental understanding of the origin of the physical properties of water, including viscosity. The resultsmore » also suggest that the quantum-mechanical nature of hydrogen bonds could influence its dynamics. Finally, the approach used here offers a powerful experimental method for investigating real-space dynamics of liquids.« less

Dynamic stabilization of the Rayleigh-Taylor instability of miscible liquids and the related "frozen waves"

NASA Astrophysics Data System (ADS)

Wolf, Gerd Gerhard H.

2018-02-01

Superimposed miscible liquids, the heavier one on top, when subjected to vibrations vertical to their interface (dynamic stabilization), can only be maintained for a certain period. A mechanism is presented explaining the resulting process of degradation and "anomalous diffusion" through that interface. Superimposed liquids, the lighter one on top, exposed to horizontal vibrations, develop a saw-tooth-like pattern called "frozen waves." These are subject to conditions similar to those of dynamic stabilization and, if miscible, thus can also only be maintained for a certain period. A further analysis of these processes would be desirable, also in view of their relation to analogue phenomena.

Microscopic Theory for the Role of Attractive Forces in the Dynamics of Supercooled Liquids.

PubMed

Dell, Zachary E; Schweizer, Kenneth S

2015-11-13

We formulate a microscopic, no adjustable parameter, theory of activated relaxation in supercooled liquids directly in terms of the repulsive and attractive forces within the framework of pair correlations. Under isochoric conditions, attractive forces can nonperturbatively modify slow dynamics, but at high enough density their influence vanishes. Under isobaric conditions, attractive forces play a minor role. High temperature apparent Arrhenius behavior and density-temperature scaling are predicted. Our results are consistent with recent isochoric simulations and isobaric experiments on a deeply supercooled molecular liquid. The approach can be generalized to treat colloidal gelation and glass melting, and other soft matter slow dynamics problems.

Dynamical Correlation In Some Liquid Alkaline Earth Metals Near Melting

NASA Astrophysics Data System (ADS)

Thakore, B. Y.; Suthar, P. H.; Khambholja, S. G.; Gajjar, P. N.; Jani, A. R.

2010-12-01

The study of dynamical variables: velocity autocorrelation function (VACF) and power spectrum of liquid alkaline earth metals (Ca, Sr, and Ba) have been presented based on the static harmonic well approximation. The effective interatomic potential for liquid metals is computed using our well recognized model potential with the exchange correlation functions due to Hartree, Taylor, Ichimaru and Utsumi, Farid et al. and Sarkar et al. It is observed that the VACF computed using Sarkar et al. gives the good agreement with available molecular dynamics simulation (MD) results [Phys Rev. B 62, 14818 (2000)]. The shoulder of the power spectrum depends upon the type of local field correlation function used.

The calculation of transport properties in quantum liquids using the maximum entropy numerical analytic continuation method: Application to liquid para-hydrogen

PubMed Central

Rabani, Eran; Reichman, David R.; Krilov, Goran; Berne, Bruce J.

2002-01-01

We present a method based on augmenting an exact relation between a frequency-dependent diffusion constant and the imaginary time velocity autocorrelation function, combined with the maximum entropy numerical analytic continuation approach to study transport properties in quantum liquids. The method is applied to the case of liquid para-hydrogen at two thermodynamic state points: a liquid near the triple point and a high-temperature liquid. Good agreement for the self-diffusion constant and for the real-time velocity autocorrelation function is obtained in comparison to experimental measurements and other theoretical predictions. Improvement of the methodology and future applications are discussed. PMID:11830656

Direct imaging of nanobubble Ostwald ripening using graphene liquid cell TEM

NASA Astrophysics Data System (ADS)

Xu, Cong; Chen, Qian; Granick, Steve

We directly image the growth, morphology evolution and interaction dynamics of gas nanobubbles in a thin liquid, which are relevant to many materials and electrochemical processes. Using the recently emergent liquid phase transmission electron microscopy (TEM), we resolve the dynamics of nanobubbles in situ at nm resolution in real time. We find that nanobubbles grow through an Ostwald ripening-like process, where adjacent bubbles stochastically fluctuate to disappear or enlarge. Capability of feature tracking enables us to characterize the motions and shape fluctuations of nanobubbles, providing insights into the gas-liquid interfacial fluctuations explored at the nanoscale.

Hole growth dynamics in a two dimensional Leidenfrost droplet

NASA Astrophysics Data System (ADS)

Raufaste, Christophe; Celestini, Franck; Barzyk, Alexandre; Frisch, Thomas

2015-03-01

We studied the behaviors of Leidenfrost droplets confined in a Hele-Shaw cell. These droplets are unstable above a critical size and a hole grows at their center. We experimentally investigate two different systems for which the hole growth dynamics exhibits peculiar features that are driven by capillarity and inertia. We report a first regime characterized by the liquid reorganization from a liquid sheet to a liquid torus with similarities to the burst of micron-thick soap films. In the second regime, the liquid torus expands and thins before fragmentation. Finally, we propose models to account for the experimental results.

Electric-field triggered controlled release of bioactive volatiles from imine-based liquid crystalline phases.

PubMed

Herrmann, Andreas; Giuseppone, Nicolas; Lehn, Jean-Marie

2009-01-01

Application of an electric field to liquid crystalline film forming imines with negative dielectric anisotropy, such as N-(4-methoxybenzylidene)-4-butylaniline (MBBA, 1), results in the expulsion of compounds that do not participate in the formation of the liquid crystalline phase. Furthermore, amines and aromatic aldehydes undergo component exchange with the imine by generating constitutional dynamic libraries. The strength of the electric field and the duration of its application to the liquid crystalline film influence the release rate of the expelled compounds and, at the same time, modulate the equilibration of the dynamic libraries. The controlled release of volatile organic molecules with different chemical functionalities from the film was quantified by dynamic headspace analysis. In all cases, higher headspace concentrations were detected in the presence of an electric field. These results point to the possibility of using imine-based liquid crystalline films to build devices for the controlled release of a broad variety of bioactive volatiles as a direct response to an external electric signal.

Rock-salt structure lithium deuteride formation in liquid lithium with high-concentrations of deuterium: a first-principles molecular dynamics study

DOE PAGES

Chen, Mohan; Abrams, T.; Jaworski, M. A.; ...

2015-12-17

Because of lithium's possible use as a first wall material in a fusion reactor, a fundamental understanding of the interactions between liquid lithium (Li) and deuterium (D) is important. Here, we predict structural and dynamical properties of liquid Li samples with high concentrations of D, as derived from first-principles molecular dynamics simulations. Liquid Li samples with four concentrations of inserted D atoms (LiDmore » $$_{\\beta}$$ , $$\\beta =0.25$$ , 0.50, 0.75, and 1.00) are studied at temperatures ranging from 470 to 1143 K. Densities, diffusivities, pair distribution functions, bond angle distribution functions, geometries, and charge transfer between Li and D atoms are calculated and analyzed. The analysis suggests liquid–solid phase transitions can occur at some concentrations and temperatures, forming rock-salt LiD within liquid Li. Finally, we observed the formation of some D 2 molecules at high D concentrations.« less

Brownian dynamics and dynamic Monte Carlo simulations of isotropic and liquid crystal phases of anisotropic colloidal particles: a comparative study.

PubMed

Patti, Alessandro; Cuetos, Alejandro

2012-07-01

We report on the diffusion of purely repulsive and freely rotating colloidal rods in the isotropic, nematic, and smectic liquid crystal phases to probe the agreement between Brownian and Monte Carlo dynamics under the most general conditions. By properly rescaling the Monte Carlo time step, being related to any elementary move via the corresponding self-diffusion coefficient, with the acceptance rate of simultaneous trial displacements and rotations, we demonstrate the existence of a unique Monte Carlo time scale that allows for a direct comparison between Monte Carlo and Brownian dynamics simulations. To estimate the validity of our theoretical approach, we compare the mean square displacement of rods, their orientational autocorrelation function, and the self-intermediate scattering function, as obtained from Brownian dynamics and Monte Carlo simulations. The agreement between the results of these two approaches, even under the condition of heterogeneous dynamics generally observed in liquid crystalline phases, is excellent.

Dynamic Charge Storage in Ionic Liquids-Filled Nanopores: Insight from a Computational Cyclic Voltammetry Study.

PubMed

He, Yadong; Huang, Jingsong; Sumpter, Bobby G; Kornyshev, Alexei A; Qiao, Rui

2015-01-02

Understanding the dynamic charge storage in nanoporous electrodes with room-temperature ionic liquid electrolytes is essential for optimizing them to achieve supercapacitors with high energy and power densities. Herein, we report coarse-grained molecular dynamics simulations of the cyclic voltammetry of supercapacitors featuring subnanometer pores and model ionic liquids. We show that the cyclic charging and discharging of nanopores are governed by the interplay between the external field-driven ion transport and the sloshing dynamics of ions inside of the pore. The ion occupancy along the pore length depends strongly on the scan rate and varies cyclically during charging/discharging. Unlike that at equilibrium conditions or low scan rates, charge storage at high scan rates is dominated by counterions while the contribution by co-ions is marginal or negative. These observations help explain the perm-selective charge storage observed experimentally. We clarify the mechanisms underlying these dynamic phenomena and quantify their effects on the efficiency of the dynamic charge storage in nanopores.

Two reference time scales for studying the dynamic cavitation of liquid films

NASA Technical Reports Server (NTRS)

Sun, D. C.; Brewe, D. E.

1992-01-01

Two formulas, one for the characteristic time of filling a void with the vapor of the surrounding liquid, and one of filling the void by diffusion of the dissolved gas in the liquid, are derived. By comparing these time scales with that of the dynamic operation of oil film bearings, it is concluded that the evaporation process is usually fast enough to fill the cavitation bubble with oil vapor; whereas the diffusion process is much too slow for the dissolved air to liberate itself and enter the cavitation bubble. These results imply that the formation of a two phase fluid in dynamically loaded bearings, as often reported in the literature, is caused by air entrainment. They further indicate a way to simplify the treatment of the dynamic problem of bubble evolution.

Structure and lifetimes in ionic liquids and their mixtures.

PubMed

Gehrke, Sascha; von Domaros, Michael; Clark, Ryan; Hollóczki, Oldamur; Brehm, Martin; Welton, Tom; Luzar, Alenka; Kirchner, Barbara

2018-01-01

With the aid of molecular dynamics simulations, we study the structure and dynamics of different ionic liquid systems, with focus on hydrogen bond, ion pair and ion cage formation. To do so, we report radial distribution functions, their number integrals, and various time-correlation functions, from which we extract well-defined lifetimes by means of the reactive flux formalism. We explore the influence of polarizable force fields vs. non-polarizable ones with downscaled charges (±0.8) for the example of 1-butyl-3-methylimidazolium bromide. Furthermore, we use 1-butyl-3-methylimidazolium trifluoromethanesulfonate to investigate the impact of temperature and mixing with water as well as with the chloride ionic liquid. Smaller coordination numbers, larger distances, and tremendously accelerated dynamics are observed when the polarizable force field is applied. The same trends are found with increasing temperature. Adding water decreases the ion-ion coordination numbers whereas the water-ion and water-water coordination is enhanced. A domain analysis reveals that the nonpolar parts of the ions are dispersed and when more water is added the water clusters increase in size. The dynamics accelerate in general upon addition of water. In the ionic liquid mixture, the coordination number around the cation changes between the two anions, but the number integrals of the cation around the anions remain constant and the dynamics slow down with increasing content of the chloride ionic liquid.

Intermolecular dynamics of substitued benzene and cyclohexane liquids, studied by femtosecond nonlinear-optical polarization spectroscopy

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

Chang, Y.J.; Castner, E.W. Jr.

Femtosecond time-resolved optical-heterodyne detected Raman-induced Kerr effect spectroscopy (OHD-RIKES) is shown to be a powerful and comprehensive tool for studying the intermolecular dynamics occurring in liquids. The observed dynamics include both the underdamped or coherent inertial motions, and the longer time scale diffusive relaxation. The inertial dynamics include phonon-like intermolecular vibrations, intermolecular collisions, and librational caging motions. Data are presented and analyzed for a series of five liquids: cyclohexane, methylcyclohexane, toluene, benzyl alcohol, and benzonitrile, listed in order of increasing polarity. We explore the effects of aromaticity (e.g., methylcyclohexane vs toluene), symmetry reduction (cyclohexane vs methylcyclohexane), and substitution effects (e.g.,more » substituted benzene series) on the ultrafast intermolecular dynamics, for a group of molecular liquids of similar size and volume. We analyze the intermolecular dynamics in both the time and frequency domains by means of Fourier transformations. When Fourier-transformed into the frequency domain, the OHD-RIKES ultrafast transients of the intermolecular dynamics can be directly compared with the frequency domain spectra obtained from the far-infrared absorption and depolarized Raman techniques. This is done using the Gaussian librational caging model of Lynden-Bell and Steele, which results in a power-law scaling relation between dipole and polarizability time correlation functions. 122 refs., 7 figs., 7 tabs.« less

Structure and dynamics of single hydrophobic/ionic heteropolymers at the vapor-liquid interface of water.

PubMed

Vembanur, Srivathsan; Venkateshwaran, Vasudevan; Garde, Shekhar

2014-04-29

We focus on the conformational stability, structure, and dynamics of hydrophobic/charged homopolymers and heteropolymers at the vapor-liquid interface of water using extensive molecular dynamics simulations. Hydrophobic polymers collapse into globular structures in bulk water but unfold and sample a broad range of conformations at the vapor-liquid interface of water. We show that adding a pair of charges to a hydrophobic polymer at the interface can dramatically change its conformations, stabilizing hairpinlike structures, with molecular details depending on the location of the charged pair in the sequence. The translational dynamics of homopolymers and heteropolymers are also different, whereas the homopolymers skate on the interface with low drag, the tendency of charged groups to remain hydrated pulls the heteropolymers toward the liquid side of the interface, thus pinning them, increasing drag, and slowing the translational dynamics. The conformational dynamics of heteropolymers are also slower than that of the homopolymer and depend on the location of the charged groups in the sequence. Conformational dynamics are most restricted for the end-charged heteropolymer and speed up as the charge pair is moved toward the center of the sequence. We rationalize these trends using the fundamental understanding of the effects of the interface on primitive pair-level interactions between two hydrophobic groups and between oppositely charged ions in its vicinity.

Photoresponsive liquid crystalline epoxy networks with shape memory behavior and dynamic ester bonds

DOE PAGES

Rios, Orlando; Chen, Jihua; Li, Yuzhan; ...

2016-06-01

Functional polymers are intelligent materials that can respond to a variety of external stimuli. However, these materials have not yet found widespread real world applications because of the difficulties in fabrication and the limited number of functional building blocks that can be incorporated into a material. Here, we demonstrate a simple route to incorporate three functional building blocks (azobenzene chromophores, liquid crystals, and dynamic covalent bonds) into an epoxy-based liquid crystalline network (LCN), in which an azobenzene-based epoxy monomer is polymerized with an aliphatic dicarboxylic acid to create exchangeable ester bonds that can be thermally activated. Lastly, all three functionalmore » building blocks exhibited good compatibility, and the resulting materials exhibits various photomechanical, shape memory, and self-healing properties because of the azobenzene molecules, liquid crystals, and dynamic ester bonds, respectively.« less

Communication: Quantum molecular dynamics simulation of liquid para-hydrogen by nuclear and electron wave packet approach.

PubMed

Hyeon-Deuk, Kim; Ando, Koji

2014-05-07

Liquid para-hydrogen (p-H2) is a typical quantum liquid which exhibits strong nuclear quantum effects (NQEs) and thus anomalous static and dynamic properties. We propose a real-time simulation method of wave packet (WP) molecular dynamics (MD) based on non-empirical intra- and inter-molecular interactions of non-spherical hydrogen molecules, and apply it to condensed-phase p-H2. The NQEs, such as WP delocalization and zero-point energy, are taken into account without perturbative expansion of prepared model potential functions but with explicit interactions between nuclear and electron WPs. The developed MD simulation for 100 ps with 1200 hydrogen molecules is realized at feasible computational cost, by which basic experimental properties of p-H2 liquid such as radial distribution functions, self-diffusion coefficients, and shear viscosities are all well reproduced.

A dynamic gain equalizer based on holographic polymer dispersed liquid crystal gratings

NASA Astrophysics Data System (ADS)

Xin, Zhaohui; Cai, Jiguang; Shen, Guotu; Yang, Baocheng; Zheng, Jihong; Gu, Lingjuan; Zhuang, Songlin

2006-12-01

The dynamic gain equalizer consisting of gratings made of holographic polymer dispersed liquid crystal is explored and the structure and principle presented. The properties of the holographic polymer dispersed liquid crystal grating are analyzed in light of the rigorous coupled-wave theory. Experimental study is also conducted in which a beam of infrared laser was incident to the grating sample and an alternating current electric field applied. The electro-optical properties of the grating and the influence of the applied field were observed. The results of the experiment agree with that of the theory quite well. The design method of the dynamic gain equalizer with the help of numerical simulation is presented too. The study shows that holographic polymer dispersed liquid crystal gratings have great potential to play a role in fiber optics communication.

Molecular dynamics study of congruent melting of the equimolar ionic liquid-benzene inclusion crystal [emim][NTf2]•C6H6

NASA Astrophysics Data System (ADS)

Kowsari, M. H.; Alavi, Saman; Ashrafizaadeh, Mahmud; Najafi, Bijan

2010-01-01

We use molecular dynamics simulations to study the structure, dynamics, and details of the mechanism of congruent melting of the equimolar mixture of 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl) imide with benzene, [emim][NTf2]•C6H6. Changes in the molecular arrangement, radial distribution functions, and the dynamic behavior of species are used to detect the solid to liquid transition, show an indication of the formation of polar islands by aggregating of the ions in the liquid phase, and characterize the melting process. The predicted enthalpy of melting ΔHm=38±2 kJ mol-1 for the equimolar inclusion mixture at 290 K is in good agreement with the differential scanning calorimetry experimental results of 42±2 kJ mol-1. The dynamics of the ions and benzene molecules were studied in the solid and liquid states by calculating the mean-square displacement (MSD) and the orientational autocorrelation function. The MSD plots show strong association between ion pairs of the ionic liquid in the inclusion mixture. Indeed, the presence of a stoichiometric number of benzene molecules does not affect the nearest neighbor ionic association between [emim]+ and [NTf2]-, but increases the MSDs of both cations and anions compared to pure liquid [emim][NTf2], showing that second shell ionic associations are weakened. We monitored the rotational motion of the alkyl chain sides of imidazolium cations and also calculated the activation energy for rotation of benzene molecules about their C6 symmetry axes in their lattice sites prior to melting.

Exosome separation using microfluidic systems: size-based, immunoaffinity-based and dynamic methodologies.

PubMed

Yang, Fang; Liao, Xiangzhi; Tian, Yuan; Li, Guiying

2017-04-01

Exosomes, nanovesicles secreted by most types of cells, exist in virtually all bodily fluids. Their rich nucleic acid and protein content make them potentially valuable biomarkers for noninvasive molecular diagnostics. They also show promise, after further development, to serve as a drug delivery system. Unfortunately, existing exosome separation technologies, such as ultracentrifugation and methods incorporating magnetic beads, are time-consuming, laborious and separate only exosomes of low purity. Thus, a more effective separation method is highly desirable. Microfluidic platforms are ideal tools for exosome separation, since they enable fast, cost-efficient, portable and precise processing of nanoparticles and small volumes of liquid samples. Recently, several microfluidic-based exosome separation technologies have been studied. In this article, the advantages of the most recent technologies, as well as their limitations, challenges and potential uses in novel microfluidic exosome separation and collection applications is reviewed. This review outlines the uses of new powerful microfluidic exosome detection tools for biologists and clinicians, as well as exosome separation tools for microfluidic engineers. Current challenges of exosome separation methodologies are also described, in order to highlight areas for future research and development. Copyright © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Transient Two-Dimensional Analysis of Side Load in Liquid Rocket Engine Nozzles

NASA Technical Reports Server (NTRS)

Wang, Ten-See

2004-01-01

Two-dimensional planar and axisymmetric numerical investigations on the nozzle start-up side load physics were performed. The objective of this study is to develop a computational methodology to identify nozzle side load physics using simplified two-dimensional geometries, in order to come up with a computational strategy to eventually predict the three-dimensional side loads. The computational methodology is based on a multidimensional, finite-volume, viscous, chemically reacting, unstructured-grid, and pressure-based computational fluid dynamics formulation, and a transient inlet condition based on an engine system modeling. The side load physics captured in the low aspect-ratio, two-dimensional planar nozzle include the Coanda effect, afterburning wave, and the associated lip free-shock oscillation. Results of parametric studies indicate that equivalence ratio, combustion and ramp rate affect the side load physics. The side load physics inferred in the high aspect-ratio, axisymmetric nozzle study include the afterburning wave; transition from free-shock to restricted-shock separation, reverting back to free-shock separation, and transforming to restricted-shock separation again; and lip restricted-shock oscillation. The Mach disk loci and wall pressure history studies reconfirm that combustion and the associated thermodynamic properties affect the formation and duration of the asymmetric flow.

Transient Three-Dimensional Analysis of Side Load in Liquid Rocket Engine Nozzles

NASA Technical Reports Server (NTRS)

Wang, Ten-See

2004-01-01

Three-dimensional numerical investigations on the nozzle start-up side load physics were performed. The objective of this study is to identify the three-dimensional side load physics and to compute the associated aerodynamic side load using an anchored computational methodology. The computational methodology is based on an unstructured-grid, and pressure-based computational fluid dynamics formulation, and a simulated inlet condition based on a system calculation. Finite-rate chemistry was used throughout the study so that combustion effect is always included, and the effect of wall cooling on side load physics is studied. The side load physics captured include the afterburning wave, transition from free- shock to restricted-shock separation, and lip Lambda shock oscillation. With the adiabatic nozzle, free-shock separation reappears after the transition from free-shock separation to restricted-shock separation, and the subsequent flow pattern of the simultaneous free-shock and restricted-shock separations creates a very asymmetric Mach disk flow. With the cooled nozzle, the more symmetric restricted-shock separation persisted throughout the start-up transient after the transition, leading to an overall lower side load than that of the adiabatic nozzle. The tepee structures corresponding to the maximum side load were addressed.

Rating of Dynamic Coefficient for Simple Beam Bridge Design on High-Speed Railways

NASA Astrophysics Data System (ADS)

Diachenko, Leonid; Benin, Andrey; Smirnov, Vladimir; Diachenko, Anastasia

2018-06-01

The aim of the work is to improve the methodology for the dynamic computation of simple beam spans during the impact of high-speed trains. Mathematical simulation utilizing numerical and analytical methods of structural mechanics is used in the research. The article analyses parameters of the effect of high-speed trains on simple beam spanning bridge structures and suggests a technique of determining of the dynamic index to the live load. Reliability of the proposed methodology is confirmed by results of numerical simulation of high-speed train passage over spans with different speeds. The proposed algorithm of dynamic computation is based on a connection between maximum acceleration of the span in the resonance mode of vibrations and the main factors of stress-strain state. The methodology allows determining maximum and also minimum values of the main efforts in the construction that makes possible to perform endurance tests. It is noted that dynamic additions for the components of the stress-strain state (bending moments, transverse force and vertical deflections) are different. This condition determines the necessity for differentiated approach to evaluation of dynamic coefficients performing design verification of I and II groups of limiting state. The practical importance: the methodology of determining the dynamic coefficients allows making dynamic calculation and determining the main efforts in split beam spans without numerical simulation and direct dynamic analysis that significantly reduces the labour costs for design.

Molecular dynamics simulations of bubble formation and cavitation in liquid metals.

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

Insepov, Z.; Hassanein, A.; Bazhirov, T. T.

2007-11-01

Thermodynamics and kinetics of nano-scale bubble formation in liquid metals such as Li and Pb were studied by molecular dynamics (MD) simulations at pressures typical for magnetic and inertial fusion. Two different approaches to bubble formation were developed. In one method, radial densities, pressures, surface tensions, and work functions of the cavities in supercooled liquid lithium were calculated and compared with the surface tension experimental data. The critical radius of a stable cavity in liquid lithium was found for the first time. In the second method, the cavities were created in the highly stretched region of the liquid phase diagram;more » and then the stability boundary and the cavitation rates were calculated in liquid lead. The pressure dependences of cavitation frequencies were obtained over the temperature range 700-2700 K in liquid Pb. The results of MD calculations for cavitation rate were compared with estimates of classical nucleation theory (CNT).« less

Mechatronics by Analogy and Application to Legged Locomotion

NASA Astrophysics Data System (ADS)

Ragusila, Victor

A new design methodology for mechatronic systems, dubbed as Mechatronics by Analogy (MbA), is introduced and applied to designing a leg mechanism. The new methodology argues that by establishing a similarity relation between a complex system and a number of simpler models it is possible to design the former using the analysis and synthesis means developed for the latter. The methodology provides a framework for concurrent engineering of complex systems while maintaining the transparency of the system behaviour through making formal analogies between the system and those with more tractable dynamics. The application of the MbA methodology to the design of a monopod robot leg, called the Linkage Leg, is also studied. A series of simulations show that the dynamic behaviour of the Linkage Leg is similar to that of a combination of a double pendulum and a spring-loaded inverted pendulum, based on which the system kinematic, dynamic, and control parameters can be designed concurrently. The first stage of Mechatronics by Analogy is a method of extracting significant features of system dynamics through simpler models. The goal is to determine a set of simpler mechanisms with similar dynamic behaviour to that of the original system in various phases of its motion. A modular bond-graph representation of the system is determined, and subsequently simplified using two simplification algorithms. The first algorithm determines the relevant dynamic elements of the system for each phase of motion, and the second algorithm finds the simple mechanism described by the remaining dynamic elements. In addition to greatly simplifying the controller for the system, using simpler mechanisms with similar behaviour provides a greater insight into the dynamics of the system. This is seen in the second stage of the new methodology, which concurrently optimizes the simpler mechanisms together with a control system based on their dynamics. Once the optimal configuration of the simpler system is determined, the original mechanism is optimized such that its dynamic behaviour is analogous. It is shown that, if this analogy is achieved, the control system designed based on the simpler mechanisms can be directly implemented to the more complex system, and their dynamic behaviours are close enough for the system performance to be effectively the same. Finally it is shown that, for the employed objective of fast legged locomotion, the proposed methodology achieves a better design than Reduction-by-Feedback, a competing methodology that uses control layers to simplify the dynamics of the system.

Two reference time scales for studying the dynamic cavitation of liquid films

NASA Technical Reports Server (NTRS)

Sun, D. C.; Brewe, David E.

1991-01-01

Two formulas, one for characteristic time of filling a void with a vapor of the surrounding liquid, and one of filling the void by diffusion of the dissolved gas in the liquid, are derived. Based on this analysis, it is seen that in an oil film bearing operating under dynamic loads, the content of cavitation region should be oil vapor rather than the air liberated from solution, if the oil is free of entrained air.

Theoretical approaches for dynamical ordering of biomolecular systems.

PubMed

Okumura, Hisashi; Higashi, Masahiro; Yoshida, Yuichiro; Sato, Hirofumi; Akiyama, Ryo

2018-02-01

Living systems are characterized by the dynamic assembly and disassembly of biomolecules. The dynamical ordering mechanism of these biomolecules has been investigated both experimentally and theoretically. The main theoretical approaches include quantum mechanical (QM) calculation, all-atom (AA) modeling, and coarse-grained (CG) modeling. The selected approach depends on the size of the target system (which differs among electrons, atoms, molecules, and molecular assemblies). These hierarchal approaches can be combined with molecular dynamics (MD) simulation and/or integral equation theories for liquids, which cover all size hierarchies. We review the framework of quantum mechanical/molecular mechanical (QM/MM) calculations, AA MD simulations, CG modeling, and integral equation theories. Applications of these methods to the dynamical ordering of biomolecular systems are also exemplified. The QM/MM calculation enables the study of chemical reactions. The AA MD simulation, which omits the QM calculation, can follow longer time-scale phenomena. By reducing the number of degrees of freedom and the computational cost, CG modeling can follow much longer time-scale phenomena than AA modeling. Integral equation theories for liquids elucidate the liquid structure, for example, whether the liquid follows a radial distribution function. These theoretical approaches can analyze the dynamic behaviors of biomolecular systems. They also provide useful tools for exploring the dynamic ordering systems of biomolecules, such as self-assembly. This article is part of a Special Issue entitled "Biophysical Exploration of Dynamical Ordering of Biomolecular Systems" edited by Dr. Koichi Kato. Copyright © 2017 Elsevier B.V. All rights reserved.

Time scale of dynamic heterogeneity in model ionic liquids and its relation to static length scale and charge distribution.

PubMed

Park, Sang-Won; Kim, Soree; Jung, YounJoon

2015-11-21

We study how dynamic heterogeneity in ionic liquids is affected by the length scale of structural relaxation and the ionic charge distribution by the molecular dynamics simulations performed on two differently charged models of ionic liquid and their uncharged counterpart. In one model of ionic liquid, the charge distribution in the cation is asymmetric, and in the other it is symmetric, while their neutral counterpart has no charge with the ions. It is found that all the models display heterogeneous dynamics, exhibiting subdiffusive dynamics and a nonexponential decay of structural relaxation. We investigate the lifetime of dynamic heterogeneity, τ(dh), in these systems by calculating the three-time correlation functions to find that τ(dh) has in general a power-law behavior with respect to the structural relaxation time, τ(α), i.e., τ(dh) ∝ τ(α)(ζ(dh)). Although the dynamics of the asymmetric-charge model is seemingly more heterogeneous than that of the symmetric-charge model, the exponent is found to be similar, ζ(dh) ≈ 1.2, for all the models studied in this work. The same scaling relation is found regardless of interactions, i.e., with or without Coulomb interaction, and it holds even when the length scale of structural relaxation is long enough to become the Fickian diffusion. This fact indicates that τ(dh) is a distinctive time scale from τ(α), and the dynamic heterogeneity is mainly affected by the short-range interaction and the molecular structure.

Hamiltonian approach to continuum dynamics

NASA Astrophysics Data System (ADS)

Isaev, A. A.; Kovalevskii, M. Yu.; Peletminskii, S. V.

1995-02-01

A study is made of the problem of obtaining the Poisson-bracket algebra of the dynamical variables of continuous media on the basis of specification of the kinematic part of the Lagrangian in terms of generalized coordinates and momenta. Within this algebra, subalgebras of variables corresponding to the description of elastic media, the hydrodynamics of ordinary liquids, and the dynamics of some phases of liquid crystals are identified. The differential conservation laws associated with the symmetries of the Hamiltonian of the system are studied. The dynamics of nematics is considered, and features of the dynamics of the cholesteric, smectic, and discotic phases are noted.

Particle-based optical pressure sensors for 3D pressure mapping.

PubMed

Banerjee, Niladri; Xie, Yan; Chalaseni, Sandeep; Mastrangelo, Carlos H

2015-10-01

This paper presents particle-based optical pressure sensors for in-flow pressure sensing, especially for microfluidic environments. Three generations of pressure sensitive particles have been developed- flat planar particles, particles with integrated retroreflectors and spherical microballoon particles. The first two versions suffer from pressure measurement dependence on particles orientation in 3D space and angle of interrogation. The third generation of microspherical particles with spherical symmetry solves these problems making particle-based manometry in microfluidic environment a viable and efficient methodology. Static and dynamic pressure measurements have been performed in liquid medium for long periods of time in a pressure range of atmospheric to 40 psi. Spherical particles with radius of 12 μm and balloon-wall thickness of 0.5 μm are effective for more than 5 h in this pressure range with an error of less than 5%.

Numerical simulation of liquid jet impact on a rigid wall

NASA Astrophysics Data System (ADS)

Aganin, A. A.; Guseva, T. S.

2016-11-01

Basic points of a numerical technique for computing high-speed liquid jet impact on a rigid wall are presented. In the technique the flows of the liquid and the surrounding gas are governed by the equations of gas dynamics in the density, velocity, and pressure, which are integrated by the CIP-CUP method on dynamically adaptive grids without explicitly tracking the gas-liquid interface. The efficiency of the technique is demonstrated by the results of computing the problems of impact of the liquid cone and the liquid wedge on a wall in the mode with the shockwave touching the wall by its edge. Numerical solutions of these problems are compared with the analytical solution of the problem of impact of the plane liquid flow on a wall. Applicability of the technique to the problems of the high-speed liquid jet impact on a wall is illustrated by the results of computing a problem of impact of a cylindrical liquid jet with the hemispherical end on a wall covered by a layer of the same liquid.

Dynamic analysis of growth of Salmonella Enteritidis in liquid egg whites

USDA-ARS?s Scientific Manuscript database

Salmonella Enteritidis (SE) is a common foodborne pathogen associated with eggs and egg products. This research was conducted to study the kinetics of growth and survival of SE in liquid egg whites (LEW). A dynamic temperature profile that exposed SE to suboptimal temperatures and below the minimu...

Liquid gating elastomeric porous system with dynamically controllable gas/liquid transport.

PubMed

Sheng, Zhizhi; Wang, Honglong; Tang, Yongliang; Wang, Miao; Huang, Lizhi; Min, Lingli; Meng, Haiqiang; Chen, Songyue; Jiang, Lei; Hou, Xu

2018-02-01

The development of membrane technology is central to fields ranging from resource harvesting to medicine, but the existing designs are unable to handle the complex sorting of multiphase substances required for many systems. Especially, the dynamic multiphase transport and separation under a steady-state applied pressure have great benefits for membrane science, but have not been realized at present. Moreover, the incorporation of precisely dynamic control with avoidance of contamination of membranes remains elusive. We show a versatile strategy for creating elastomeric microporous membrane-based systems that can finely control and dynamically modulate the sorting of a wide range of gases and liquids under a steady-state applied pressure, nearly eliminate fouling, and can be easily applied over many size scales, pressures, and environments. Experiments and theoretical calculation demonstrate the stability of our system and the tunability of the critical pressure. Dynamic transport of gas and liquid can be achieved through our gating interfacial design and the controllable pores' deformation without changing the applied pressure. Therefore, we believe that this system will bring new opportunities for many applications, such as gas-involved chemical reactions, fuel cells, multiphase separation, multiphase flow, multiphase microreactors, colloidal particle synthesis, and sizing nano/microparticles.

Liquid gating elastomeric porous system with dynamically controllable gas/liquid transport

PubMed Central

Sheng, Zhizhi; Wang, Honglong; Tang, Yongliang; Wang, Miao; Huang, Lizhi; Min, Lingli; Meng, Haiqiang; Chen, Songyue; Jiang, Lei; Hou, Xu

2018-01-01

The development of membrane technology is central to fields ranging from resource harvesting to medicine, but the existing designs are unable to handle the complex sorting of multiphase substances required for many systems. Especially, the dynamic multiphase transport and separation under a steady-state applied pressure have great benefits for membrane science, but have not been realized at present. Moreover, the incorporation of precisely dynamic control with avoidance of contamination of membranes remains elusive. We show a versatile strategy for creating elastomeric microporous membrane-based systems that can finely control and dynamically modulate the sorting of a wide range of gases and liquids under a steady-state applied pressure, nearly eliminate fouling, and can be easily applied over many size scales, pressures, and environments. Experiments and theoretical calculation demonstrate the stability of our system and the tunability of the critical pressure. Dynamic transport of gas and liquid can be achieved through our gating interfacial design and the controllable pores’ deformation without changing the applied pressure. Therefore, we believe that this system will bring new opportunities for many applications, such as gas-involved chemical reactions, fuel cells, multiphase separation, multiphase flow, multiphase microreactors, colloidal particle synthesis, and sizing nano/microparticles. PMID:29487906

75 FR 14154 - Notice of Receipt of Several Pesticide Petitions Filed for Residues of Pesticide Chemicals in or...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-03-24

... for plant commodities) are both gas liquid chromatography (GLC) methods with electron capture... analytical methodology using liquid chromatography/mass spectrometry/mass spectrometry (LC/MS/MS) detection...-aminopropane]) using gas chromatography (GC) have been submitted to the EPA. In addition, a new validated...

Bottom-up derivation of conservative and dissipative interactions for coarse-grained molecular liquids with the conditional reversible work method

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

Deichmann, Gregor; Marcon, Valentina; Vegt, Nico F. A. van der, E-mail: vandervegt@csi.tu-darmstadt.de

Molecular simulations of soft matter systems have been performed in recent years using a variety of systematically coarse-grained models. With these models, structural or thermodynamic properties can be quite accurately represented while the prediction of dynamic properties remains difficult, especially for multi-component systems. In this work, we use constraint molecular dynamics simulations for calculating dissipative pair forces which are used together with conditional reversible work (CRW) conservative forces in dissipative particle dynamics (DPD) simulations. The combined CRW-DPD approach aims to extend the representability of CRW models to dynamic properties and uses a bottom-up approach. Dissipative pair forces are derived frommore » fluctuations of the direct atomistic forces between mapped groups. The conservative CRW potential is obtained from a similar series of constraint dynamics simulations and represents the reversible work performed to couple the direct atomistic interactions between the mapped atom groups. Neopentane, tetrachloromethane, cyclohexane, and n-hexane have been considered as model systems. These molecular liquids are simulated with atomistic molecular dynamics, coarse-grained molecular dynamics, and DPD. We find that the CRW-DPD models reproduce the liquid structure and diffusive dynamics of the liquid systems in reasonable agreement with the atomistic models when using single-site mapping schemes with beads containing five or six heavy atoms. For a two-site representation of n-hexane (3 carbons per bead), time scale separation can no longer be assumed and the DPD approach consequently fails to reproduce the atomistic dynamics.« less

Moving alcohol prevention research forward-Part II: new directions grounded in community-based system dynamics modeling.

PubMed

Apostolopoulos, Yorghos; Lemke, Michael K; Barry, Adam E; Lich, Kristen Hassmiller

2018-02-01

Given the complexity of factors contributing to alcohol misuse, appropriate epistemologies and methodologies are needed to understand and intervene meaningfully. We aimed to (1) provide an overview of computational modeling methodologies, with an emphasis on system dynamics modeling; (2) explain how community-based system dynamics modeling can forge new directions in alcohol prevention research; and (3) present a primer on how to build alcohol misuse simulation models using system dynamics modeling, with an emphasis on stakeholder involvement, data sources and model validation. Throughout, we use alcohol misuse among college students in the United States as a heuristic example for demonstrating these methodologies. System dynamics modeling employs a top-down aggregate approach to understanding dynamically complex problems. Its three foundational properties-stocks, flows and feedbacks-capture non-linearity, time-delayed effects and other system characteristics. As a methodological choice, system dynamics modeling is amenable to participatory approaches; in particular, community-based system dynamics modeling has been used to build impactful models for addressing dynamically complex problems. The process of community-based system dynamics modeling consists of numerous stages: (1) creating model boundary charts, behavior-over-time-graphs and preliminary system dynamics models using group model-building techniques; (2) model formulation; (3) model calibration; (4) model testing and validation; and (5) model simulation using learning-laboratory techniques. Community-based system dynamics modeling can provide powerful tools for policy and intervention decisions that can result ultimately in sustainable changes in research and action in alcohol misuse prevention. © 2017 Society for the Study of Addiction.

Pyrolysis of low density polyethylene waste in subcritical water optimized by response surface methodology.

PubMed

Wong, S L; Ngadi, N; Amin, N A S; Abdullah, T A T; Inuwa, I M

2016-01-01

Pyrolysis of low density polyethylene (LDPE) waste from local waste separation company in subcritical water was conducted to investigate the effect of reaction time, temperature, as well as the mass ratio of water to polymer on the liquid yield. The data obtained from the study were used to optimize the liquid yield using response surface methodology. The range of reaction temperature used was 162-338°C, while the reaction time ranged from 37 min to 143 min, and the ratio of water to polymer ranged from 1.9 to 7.1. It was found that pyrolysis of LDPE waste in subcritical water produced hydrogen, methane, carbon monoxide and carbon dioxide, while the liquid product contained alkanes and alkenes with 10-50 carbons atoms, as well as heptadecanone, dichloroacetic acid and heptadecyl ester. The optimized conditions were 152.3°C, reaction time of 1.2 min and ratio of water solution to polymer of 32.7, with the optimum liquid yield of 13.6 wt% and gases yield of 2.6 wt%.

Development of garlic bioactive compounds analytical methodology based on liquid phase microextraction using response surface design. Implications for dual analysis: Cooked and biological fluids samples.

PubMed

Ramirez, Daniela Andrea; Locatelli, Daniela Ana; Torres-Palazzolo, Carolina Andrea; Altamirano, Jorgelina Cecilia; Camargo, Alejandra Beatriz

2017-01-15

Organosulphur compounds (OSCs) present in garlic (Allium sativum L.) are responsible of several biological properties. Functional foods researches indicate the importance of quantifying these compounds in food matrices and biological fluids. For this purpose, this paper introduces a novel methodology based on dispersive liquid-liquid microextraction (DLLME) coupled to high performance liquid chromatography with ultraviolet detector (HPLC-UV) for the extraction and determination of organosulphur compounds in different matrices. The target analytes were allicin, (E)- and (Z)-ajoene, 2-vinyl-4H-1,2-dithiin (2-VD), diallyl sulphide (DAS) and diallyl disulphide (DADS). The microextraction technique was optimized using an experimental design, and the analytical performance was evaluated under optimum conditions. The desirability function presented an optimal value for 600μL of chloroform as extraction solvent using acetonitrile as dispersant. The method proved to be reliable, precise and accurate. It was successfully applied to determine OSCs in cooked garlic samples as well as blood plasma and digestive fluids. Copyright © 2016 Elsevier Ltd. All rights reserved.

Dry-Surface Simulation Method for the Determination of the Work of Adhesion of Solid-Liquid Interfaces.

PubMed

Leroy, Frédéric; Müller-Plathe, Florian

2015-08-04

We introduce a methodology, referred to as the dry-surface method, to calculate the work of adhesion of heterogeneous solid-liquid interfaces by molecular simulation. This method employs a straightforward thermodynamic integration approach to calculate the work of adhesion as the reversible work to turn off the attractive part of the actual solid-liquid interaction potential. It is formulated in such a way that it may be used either to evaluate the ability of force fields to reproduce reference values of the work of adhesion or to optimize force-field parameters with reference values of the work of adhesion as target quantities. The methodology is tested in the case of water on a generic model of nonpolar substrates with the structure of gold. It is validated through a quantitative comparison to phantom-wall calculations and against a previous characterization of the thermodynamics of the gold-water interface. It is found that the work of adhesion of water on nonpolar substrates is a nonlinear function of the microscopic solid-liquid interaction energy parameter. We also comment on the ability of mean-field approaches to predict the work of adhesion of water on nonpolar substrates. In addition, we discuss in detail the information on the solid-liquid interfacial thermodynamics delivered by the phantom-wall approach. We show that phantom-wall calculations yield the solid-liquid interfacial tension relative to the solid surface tension rather than the absolute solid-liquid interfacial tension as previously believed.

Transverse excitations in liquid metals

NASA Astrophysics Data System (ADS)

Hosokawa, S.; Munejiri, S.; Inui, M.; Kajihara, Y.; Pilgrim, W.-C.; Baron, A. Q. R.; Shimojo, F.; Hoshino, K.

2013-02-01

The transverse acoustic excitation modes were detected by inelastic x-ray scattering in liquid Ga, Cu and Fe in the Q range around 10 nm-1 using a third-generation synchrotron radiation facility, SPring-8, although these liquid metals are mostly described by a simple hard-sphere liquid. Ab initio molecular dynamics simulations clearly support this finding for liquid Ga. From the detailed analyses for the S(Q,ω) spectra with good statistic qualities, the lifetime of less than 1 ps and the propagating length of less than 1 nm can be estimated for the transverse acoustic phonon modes, which correspond to the lifetime and size of cages formed instantaneously in these liquid metals. The microscopic Poisson's ratio estimated from the dynamic velocities of sound is 0.42 for liquid Ga and about -0.2 for liquid transition metals, indicating a rubber-like soft and extremely hard elastic properties of the cage clusters, respectively. The origin of these microscopic elastic properties is discussed in detail.

Ab initio calculation of the electronic absorption spectrum of liquid water

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

Martiniano, Hugo F. M. C.; Galamba, Nuno; Cabral, Benedito J. Costa, E-mail: ben@cii.fc.ul.pt

2014-04-28

The electronic absorption spectrum of liquid water was investigated by coupling a one-body energy decomposition scheme to configurations generated by classical and Born-Oppenheimer Molecular Dynamics (BOMD). A Frenkel exciton Hamiltonian formalism was adopted and the excitation energies in the liquid phase were calculated with the equation of motion coupled cluster with single and double excitations method. Molecular dynamics configurations were generated by different approaches. Classical MD were carried out with the TIP4P-Ew and AMOEBA force fields. The BLYP and BLYP-D3 exchange-correlation functionals were used in BOMD. Theoretical and experimental results for the electronic absorption spectrum of liquid water are inmore » good agreement. Emphasis is placed on the relationship between the structure of liquid water predicted by the different models and the electronic absorption spectrum. The theoretical gas to liquid phase blue-shift of the peak positions of the electronic absorption spectrum is in good agreement with experiment. The overall shift is determined by a competition between the O–H stretching of the water monomer in liquid water that leads to a red-shift and polarization effects that induce a blue-shift. The results illustrate the importance of coupling many-body energy decomposition schemes to molecular dynamics configurations to carry out ab initio calculations of the electronic properties in liquid phase.« less

Experimental and ab initio molecular dynamics simulation studies of liquid Al60Cu40 alloy

NASA Astrophysics Data System (ADS)

Wang, S. Y.; Kramer, M. J.; Xu, M.; Wu, S.; Hao, S. G.; Sordelet, D. J.; Ho, K. M.; Wang, C. Z.

2009-04-01

X-ray diffraction and ab initio molecular dynamics simulation studies of molten Al60Cu40 have been carried out between 973 and 1323 K. The structures obtained from our simulated atomic models are fully consistent with the experimental results. The local structures of the models analyzed using Honeycutt-Andersen and Voronoi tessellation methods clearly demonstrate that as the temperatures of the liquid is lowered it becomes more ordered. While no one cluster-type dominates the local structure of this liquid, the most prevalent polyhedra in the liquid structure can be described as distorted icosahedra. No obvious correlations between the clusters observed in the liquid and known stable crystalline phases in this system were observed.

Evaluation of mercury in the liquid waste processing facilities

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

Jain, Vijay; Shah, Hasmukh; Occhipinti, John E.

2015-08-13

This report provides a summary of Phase I activities conducted to support an Integrated Evaluation of Mercury in Liquid Waste System (LWS) Processing Facilities. Phase I activities included a review and assessment of the liquid waste inventory and chemical processing behavior of mercury using a system by system review methodology approach. Gaps in understanding mercury behavior as well as action items from the structured reviews are being tracked. 64% of the gaps and actions have been resolved.

Effect of the alkyl chain length on the rotational dynamics of nonpolar and dipolar solutes in a series of N-alkyl-N-methylmorpholinium ionic liquids.

PubMed

Khara, Dinesh Chandra; Kumar, Jaini Praveen; Mondal, Navendu; Samanta, Anunay

2013-05-02

Rotational dynamics of two dipolar solutes, 4-aminophthalimide (AP) and 6-propionyl-2-dimethylaminonaphthalene (PRODAN), and a nonpolar solute, anthracene, have been studied in N-alkyl-N-methylmorpholinium (alkyl = ethyl, butyl, hexyl, and octyl) bis(trifluoromethansulfonyl)imide (Tf2N) ionic liquids as a function of temperature and excitation wavelength to probe the microheterogeneous nature of these ionic liquids, which are recently reported to be more structured than the imidazolium ionic liquids (Khara and Samanta, J. Phys. Chem. B2012, 116, 13430-13438). Analysis of the measured rotational time constants of the solutes in terms of the Stokes-Einstein-Debye (SED) hydrodynamic theory reveals that with increase in the alkyl chain length attached to the cationic component of the ionic liquids, AP shows stick to superstick behavior, PRODAN rotation lies between stick and slip boundary conditions, whereas anthracene exhibits slip to sub slip behavior. The contrasting rotational dynamics of these probe molecules is a reflection of their location in distinct environments of the ionic liquids thus demonstrating the heterogeneity of these ionic liquids. The microheterogeneity of these media, in particular, those with the long alkyl chain, is further evidence from the excitation wavelength dependence study of the rotational diffusion of the dipolar probe molecules.

An assessment of the liquid-gas partitioning behavior of major wastewater odorants using two comparative experimental approaches: liquid sample-based vaporization vs. impinger-based dynamic headspace extraction into sorbent tubes.

PubMed

Iqbal, Mohammad Asif; Kim, Ki-Hyun; Szulejko, Jan E; Cho, Jinwoo

2014-01-01

The gas-liquid partitioning behavior of major odorants (acetic acid, propionic acid, isobutyric acid, n-butyric acid, i-valeric acid, n-valeric acid, hexanoic acid, phenol, p-cresol, indole, skatole, and toluene (as a reference)) commonly found in microbially digested wastewaters was investigated by two experimental approaches. Firstly, a simple vaporization method was applied to measure the target odorants dissolved in liquid samples with the aid of sorbent tube/thermal desorption/gas chromatography/mass spectrometry. As an alternative method, an impinger-based dynamic headspace sampling method was also explored to measure the partitioning of target odorants between the gas and liquid phases with the same detection system. The relative extraction efficiency (in percent) of the odorants by dynamic headspace sampling was estimated against the calibration results derived by the vaporization method. Finally, the concentrations of the major odorants in real digested wastewater samples were also analyzed using both analytical approaches. Through a parallel application of the two experimental methods, we intended to develop an experimental approach to be able to assess the liquid-to-gas phase partitioning behavior of major odorants in a complex wastewater system. The relative sensitivity of the two methods expressed in terms of response factor ratios (RFvap/RFimp) of liquid standard calibration between vaporization and impinger-based calibrations varied widely from 981 (skatole) to 6,022 (acetic acid). Comparison of this relative sensitivity thus highlights the rather low extraction efficiency of the highly soluble and more acidic odorants from wastewater samples in dynamic headspace sampling.

Density functional theory calculation of refractive indices of liquid-forming silicon oil compounds

NASA Astrophysics Data System (ADS)

Lee, Sanghun; Park, Sung Soo; Hagelberg, Frank

2012-02-01

A combination of quantum chemical calculation and molecular dynamics simulation is applied to compute refractive indices of liquid-forming silicon oils. The densities of these species are obtained from molecular dynamics simulations based on the NPT ensemble while the molecular polarizabilities are evaluated by density functional theory. This procedure is shown to yield results well compatible with available experimental data, suggesting that it represents a robust and economic route for determining the refractive indices of liquid-forming organic complexes containing silicon.

Passenger rail vehicle safety assessment methodology. Volume II, Detailed analyses and simulation results.

DOT National Transportation Integrated Search

2000-04-01

This report presents detailed analytic tools and results on dynamic response which are used to develop the safe dynamic performance limits of commuter passenger vehicles. The methodology consists of determining the critical parameters and characteris...

Numerical simulation of turbulent forced convection in liquid metals

NASA Astrophysics Data System (ADS)

Vodret, S.; Vitale Di Maio, D.; Caruso, G.

2014-11-01

In the frame of the future generation of nuclear reactors, liquid metals are foreseen to be used as a primary coolant. Liquid metals are characterized by a very low Prandtl number due to their very high heat diffusivity. As such, they do not meet the so-called Reynolds analogy which assumes a complete similarity between the momentum and the thermal boundary layers via the use of the turbulent Prandtl number. Particularly, in the case of industrial fluid-dynamic calculations where a resolved computation near walls could be extremely time consuming and could need very large computational resources, the use of the classical wall function approach could lead to an inaccurate description of the temperature profile close to the wall. The first aim of the present study is to investigate the ability of a well- established commercial code (ANSYS FLUENT v.14) to deal with this issue, validating a suitable expression for the turbulent Prandtl number. Moreover, a thermal wall-function developed at Universite Catholique de Louvain has been implemented in FLUENT and validated, overcoming the limits of the solver to define it directly. Both the resolved and unresolved approaches have been carried out for a channel flow case and assessed against available direct numerical and large eddy simulations. A comparison between the numerically evaluated Nusselt number and the main correlations available in the literature has been also carried out. Finally, an application of the proposed methodology to a typical sub-channel case has been performed, comparing the results with literature correlations for tube banks.

Isomerization reaction dynamics and equilibrium at the liquid-vapor interface of water. A molecular-dynamics study

NASA Technical Reports Server (NTRS)

Benjamin, Ilan; Pohorille, Andrew

1993-01-01

The gauche-trans isomerization reaction of 1,2-dichloroethane at the liquid-vapor interface of water is studied using molecular-dynamics computer simulations. The solvent bulk and surface effects on the torsional potential of mean force and on barrier recrossing dynamics are computed. The isomerization reaction involves a large change in the electric dipole moment, and as a result the trans/gauche ratio is considerably affected by the transition from the bulk solvent to the surface. Reactive flux correlation function calculations of the reaction rate reveal that deviation from the transition-state theory due to barrier recrossing is greater at the surface than in the bulk water. This suggests that the system exhibits non-Rice-Ramsperger-Kassel-Marcus behavior due to the weak solvent-solute coupling at the water liquid-vapor interface.

AB INITIO Molecular Dynamics Simulations on Local Structure and Electronic Properties in Liquid MgxBi1-x Alloys

NASA Astrophysics Data System (ADS)

Hao, Qing-Hai; You, Yu-Wei; Kong, Xiang-Shan; Liu, C. S.

2013-03-01

The microscopic structure and dynamics of liquid MgxBi1-x(x = 0.5, 0.6, 0.7) alloys together with pure liquid Mg and Bi metals were investigated by means of ab initio molecular dynamics simulations. We present results of structure properties including pair correlation function, structural factor, bond-angle distribution function and bond order parameter, and their composition dependence. The dynamical and electronic properties have also been studied. The structure factor and pair correlation function are in agreement with the available experimental data. The calculated bond-angle distribution function and bond order parameter suggest that the stoichiometric composition Mg3Bi2 exhibits a different local structure order compared with other concentrations, which help us understand the appearance of the minimum electronic conductivity at this composition observed in previous experiments.

Assurance of reliability and safety in liquid hydrocarbons marine transportation and storing

NASA Astrophysics Data System (ADS)

Korshunov, G. I.; Polyakov, S. L.; Shunmin, Li

2017-10-01

The problems of assurance of safety and reliability in the liquid hydrocarbons marine transportation and storing are described. The requirements of standard IEC61511 have to be fulfilled for the load/unload in tanker’s system under dynamic loads on the pipeline system. The safety zones for fires of the type “fireball” and the spillage have to be determined when storing the liquid hydrocarbons. An example of the achieved necessary safety level of the duplicated load system, the conditions of the pipelines reliable operation under dynamic loads, the principles of the method of the liquid hydrocarbons storage safety zones under possible accident conditions are represented.

Hydrogen-bond rich ionic liquids with hydroxyl cationic tails

NASA Astrophysics Data System (ADS)

Deng, Li; Shi, Rui; Wang, Yanting; Ou-Yang, Zhong-Can

2013-02-01

To investigate if the amphiphilic feature exhibited in ionic liquids (ILs) with nonpolar cationic tails still exists in ILs with polar tails, by performing molecular dynamics simulations for 1-(8-hydroxyoctyl)-3-methyl-imidazolium nitrate (COH) and 1-octyl-3-methyl-imidazolium nitrate (C8), we found that, in COH, cationic tail groups can no longer aggregate to form separated nonpolar tail domains, instead hydroxyl groups form a rich number of hydrogen bonds with other groups, indicating that the hydroxyl substituent changes the IL system from an amphiphilic liquid to a polar liquid. Due to the large amount of hydrogen bonds, COH has slower dynamics than C8.

Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions

NASA Astrophysics Data System (ADS)

Miceli, Giacomo; de Gironcoli, Stefano; Pasquarello, Alfredo

2015-01-01

We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The adopted scheme offers the advantage of simulating liquid water at essentially the same computational cost of standard semilocal functionals. Applied to the water dimer and to ice Ih, we find that the hydrogen-bond energy is only slightly enhanced compared to a standard semilocal functional. We simulate liquid water through molecular dynamics in the NpH statistical ensemble allowing for fluctuations of the system density. The structure of the liquid departs from that found with a semilocal functional leading to more compact structural arrangements. This indicates that the directionality of the hydrogen-bond interaction has a diminished role as compared to the overall attractions, as expected when dispersion interactions are accounted for. This is substantiated through a detailed analysis comprising the study of the partial radial distribution functions, various local order indices, the hydrogen-bond network, and the selfdiffusion coefficient. The explicit treatment of the van der Waals interactions leads to an overall improved description of liquid water.

Atomic structure and transport properties of Cu50Zr45Al5 metallic liquids and glasses: Molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Zhang, Y.; Mattern, N.; Eckert, J.

2011-11-01

We have simulated the atomic structure and the transport properties of Cu50Zr45Al5 metallic liquids and glasses within a wide cooling temperature range from 2000 to 300 K, using molecular dynamics simulations. High fractions of Cu- and Al-centered full icosahedra and Zr-centered icosahedra-like clusters have been detected in both supercooled liquids and glasses. The heat capacity and linear thermal expansion coefficients of both liquids and glasses are also calculated, which have not been reported for this off-eutectic composition previously. The critical temperature (Tc) of Cu50Zr45Al5 liquids is determined to be 874.7 K by investigating the self-diffusivity using the mode coupling theory. A dynamics cross-over is detected in the vicinity of Tc, which can be reflected by different diffusion mechanisms and a remarkable deviation from the Einstein-Stokes relation. The results further suggest a fragile to strong transition of Cu50Zr45Al5 liquids between 1500 K and 1300 K upon cooling, which may result from a drastic increase of stable clusters within this temperature range.

Oscillatory vapour shielding of liquid metal walls in nuclear fusion devices.

PubMed

van Eden, G G; Kvon, V; van de Sanden, M C M; Morgan, T W

2017-08-04

Providing an efficacious plasma facing surface between the extreme plasma heat exhaust and the structural materials of nuclear fusion devices is a major challenge on the road to electricity production by fusion power plants. The performance of solid plasma facing surfaces may become critically reduced over time due to progressing damage accumulation. Liquid metals, however, are now gaining interest in solving the challenge of extreme heat flux hitting the reactor walls. A key advantage of liquid metals is the use of vapour shielding to reduce the plasma exhaust. Here we demonstrate that this phenomenon is oscillatory by nature. The dynamics of a Sn vapour cloud are investigated by exposing liquid Sn targets to H and He plasmas at heat fluxes greater than 5 MW m -2 . The observations indicate the presence of a dynamic equilibrium between the plasma and liquid target ruled by recombinatory processes in the plasma, leading to an approximately stable surface temperature.Vapour shielding is one of the interesting mechanisms for reducing the heat load to plasma facing components in fusion reactors. Here the authors report on the observation of a dynamic equilibrium between the plasma and the divertor liquid Sn surface leading to an overall stable surface temperature.

Miscibility at the immiscible liquid/liquid interface: A molecular dynamics study of thermodynamics and mechanism

NASA Astrophysics Data System (ADS)

Karnes, John J.; Benjamin, Ilan

2018-01-01

Molecular dynamics simulations are used to study the dissolution of water into an adjacent, immiscible organic liquid phase. Equilibrium thermodynamic and structural properties are calculated during the transfer of water molecule(s) across the interface using umbrella sampling. The net free energy of transfer agrees reasonably well with experimental solubility values. We find that water molecules "prefer" to transfer into the adjacent phase one-at-a-time, without co-transfer of the hydration shell, as in the case of evaporation. To study the dynamics and mechanism of transfer of water to liquid nitrobenzene, we collected over 400 independent dissolution events. Analysis of these trajectories suggests that the transfer of water is facilitated by interfacial protrusions of the water phase into the organic phase, where one water molecule at the tip of the protrusion enters the organic phase by the breakup of a single hydrogen bond.

Interface mobility and the liquid-glass transition in a one-component system described by an embedded atom method potential

NASA Astrophysics Data System (ADS)

Mendelev, M. I.; Schmalian, J.; Wang, C. Z.; Morris, J. R.; Ho, K. M.

2006-09-01

We present molecular dynamics (MD) studies of the liquid structure, thermodynamics, and dynamics in a one-component system described by the Ercolessi-Adams embedded atom method potential for Al. We find two distinct noncrystalline phases in this system. One of them is a liquid phase and the second phase has similar structure but different equation of state. Moreover, this phase has qualitatively different dynamics than that in the liquid phase. The transitions between these two noncrystalline phases can be seen during MD simulation. The hysteresis in this transition suggests that this is a first-order transition. This conclusion is strongly supported by simulations of the two phases that demonstrate that these phases may coexist with a well-defined interface. We find the coexistent temperature and the interface mobility. Finally, we discuss how these results can be explained using modern models of vitrification.

The coffee-drop phenomenon and its time fluctuations: Self-sustained oscillations in colloidal liquids

NASA Astrophysics Data System (ADS)

Yakhno, T. A.; Yakhno, V. G.

2017-03-01

The instant coffee model has been taken to study self-sustained oscillations in liquid dispersive media using dynamic self-organization processes in drying droplets that stay sessile on a solid wetted substrate. The width of the formed ring and the dynamics of mechanical properties of the drying sediment and the way they fluctuated over 11 h of the experiment have been measured. Analysis has shown a high degree of correlation between these indicators. This dynamics reflects processes that develop in the examined liquid medium. The possible mechanism of self-sustained oscillations, which is related to the aggregation-disaggregation of the colloidal phase and fluctuations of the interphase tension, has been discussed. The practical significance of this work is that fluctuation processes in liquid dispersive media need to be taken into account as a natural source of systematic measurement error.

A Langevin model for fluctuating contact angle behaviour parametrised using molecular dynamics.

PubMed

Smith, E R; Müller, E A; Craster, R V; Matar, O K

2016-12-06

Molecular dynamics simulations are employed to develop a theoretical model to predict the fluid-solid contact angle as a function of wall-sliding speed incorporating thermal fluctuations. A liquid bridge between counter-sliding walls is studied, with liquid-vapour interface-tracking, to explore the impact of wall-sliding speed on contact angle. The behaviour of the macroscopic contact angle varies linearly over a range of capillary numbers beyond which the liquid bridge pinches off, a behaviour supported by experimental results. Nonetheless, the liquid bridge provides an ideal test case to study molecular scale thermal fluctuations, which are shown to be well described by Gaussian distributions. A Langevin model for contact angle is parametrised to incorporate the mean, fluctuation and auto-correlations over a range of sliding speeds and temperatures. The resulting equations can be used as a proxy for the fully-detailed molecular dynamics simulation allowing them to be integrated within a continuum-scale solver.

Dynamic anomalies in a supercooled liquid: a molecular dynamics study

NASA Astrophysics Data System (ADS)

Wahnström, Göran

1991-07-01

Molecular-dynamics simulations have been carried out on a two-component Lennard-Jones system, quenched into supercooled and amorphous states. Careful attention is paid to proper equilibration of the system in the supercooled liquid regime and long production runs are performed in order to reveal slow structural relaxation processes. The results for the time-dependence of the self-part of the density autocorrelation function Fqs(t) show two different slow relaxation processes, where the slowest (α relaxation) can be represented by a stretched exponential, A exp[- (t/τrel)ß]. In frequency domain this gives rise to a quasi-elastic peak and it is found that its area, the nonergodicity parameter fqs, shows an anomalous decrease when increasing the temperature towards a critical value Tc. This happens in the supercooled liquid regime and it is one of the basic predictions of the recent mode-coupling theory for the liquid-glass transition problem.

Communication: Quantum molecular dynamics simulation of liquid para-hydrogen by nuclear and electron wave packet approach

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

Hyeon-Deuk, Kim, E-mail: kim@kuchem.kyoto-u.ac.jp; Japan Science and Technology Agency, PRESTO, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012; Ando, Koji

2014-05-07

Liquid para-hydrogen (p-H{sub 2}) is a typical quantum liquid which exhibits strong nuclear quantum effects (NQEs) and thus anomalous static and dynamic properties. We propose a real-time simulation method of wave packet (WP) molecular dynamics (MD) based on non-empirical intra- and inter-molecular interactions of non-spherical hydrogen molecules, and apply it to condensed-phase p-H{sub 2}. The NQEs, such as WP delocalization and zero-point energy, are taken into account without perturbative expansion of prepared model potential functions but with explicit interactions between nuclear and electron WPs. The developed MD simulation for 100 ps with 1200 hydrogen molecules is realized at feasible computationalmore » cost, by which basic experimental properties of p-H{sub 2} liquid such as radial distribution functions, self-diffusion coefficients, and shear viscosities are all well reproduced.« less

Structure and Dynamics of Hydroxyl-Functionalized Protic Ammonium Carboxylate Ionic Liquids.

PubMed

Thummuru, Dhileep Nagi Reddy; Mallik, Bhabani S

2017-10-26

We performed classical molecular dynamics simulations to investigate the structure and dynamics of protic ionic liquids, 2-hydroxy ethylammonium acetate, ethylammonium hydroxyacetate, and 2-hydroxyethylammonium hydroxyacetate at ambient conditions. Structural properties such as density, radial distribution functions, spatial distribution functions, and structure factors have been calculated. Dynamic properties such as mean square displacements, as well as residence and hydrogen bond dynamics have also been calculated. Hydrogen bond lifetimes and residence times change with the addition of hydroxyl groups. We observe that when a hydroxyl group is present on the cation, dynamics become very slow and it forms a strong hydrogen bond with carboxylate oxygen atoms of the anion. The hydroxyl functionalized ILs show more dynamic diversity than structurally similar ILs.

Extended cooperative control synthesis

NASA Technical Reports Server (NTRS)

Davidson, John B.; Schmidt, David K.

1994-01-01

This paper reports on research for extending the Cooperative Control Synthesis methodology to include a more accurate modeling of the pilot's controller dynamics. Cooperative Control Synthesis (CCS) is a methodology that addresses the problem of how to design control laws for piloted, high-order, multivariate systems and/or non-conventional dynamic configurations in the absence of flying qualities specifications. This is accomplished by emphasizing the parallel structure inherent in any pilot-controlled, augmented vehicle. The original CCS methodology is extended to include the Modified Optimal Control Model (MOCM), which is based upon the optimal control model of the human operator developed by Kleinman, Baron, and Levison in 1970. This model provides a modeling of the pilot's compensation dynamics that is more accurate than the simplified pilot dynamic representation currently in the CCS methodology. Inclusion of the MOCM into the CCS also enables the modeling of pilot-observation perception thresholds and pilot-observation attention allocation affects. This Extended Cooperative Control Synthesis (ECCS) allows for the direct calculation of pilot and system open- and closed-loop transfer functions in pole/zero form and is readily implemented in current software capable of analysis and design for dynamic systems. Example results based upon synthesizing an augmentation control law for an acceleration command system in a compensatory tracking task using the ECCS are compared with a similar synthesis performed by using the original CCS methodology. The ECCS is shown to provide augmentation control laws that yield more favorable, predicted closed-loop flying qualities and tracking performance than those synthesized using the original CCS methodology.

Effects of flow on the dynamics of a ferromagnetic nematic liquid crystal

NASA Astrophysics Data System (ADS)

Potisk, Tilen; Pleiner, Harald; Svenšek, Daniel; Brand, Helmut R.

2018-04-01

We investigate the effects of flow on the dynamics of ferromagnetic nematic liquid crystals. As a model, we study the coupled dynamics of the magnetization, M , the director field, n , associated with the liquid crystalline orientational order, and the velocity field, v . We evaluate how simple shear flow in a ferromagnetic nematic is modified in the presence of small external magnetic fields, and we make experimentally testable predictions for the resulting effective shear viscosity: an increase by a factor of 2 in a magnetic field of about 20 mT. Flow alignment, a characteristic feature of classical uniaxial nematic liquid crystals, is analyzed for ferromagnetic nematics for the two cases of magnetization in or perpendicular to the shear plane. In the former case, we find that small in-plane magnetic fields are sufficient to suppress tumbling and thus that the boundary between flow alignment and tumbling can be controlled easily. In the latter case, we furthermore find a possibility of flow alignment in a regime for which one obtains tumbling for the pure nematic component. We derive the analogs of the three Miesowicz viscosities well-known from usual nematic liquid crystals, corresponding to nine different configurations. Combinations of these can be used to determine several dynamic coefficients experimentally.

Dynamic microscopy of nanoscale cluster growth at the solid-liquid interface.

PubMed

Williamson, M J; Tromp, R M; Vereecken, P M; Hull, R; Ross, F M

2003-08-01

Dynamic processes at the solid-liquid interface are of key importance across broad areas of science and technology. Electrochemical deposition of copper, for example, is used for metallization in integrated circuits, and a detailed understanding of nucleation, growth and coalescence is essential in optimizing the final microstructure. Our understanding of processes at the solid-vapour interface has advanced tremendously over the past decade due to the routine availability of real-time, high-resolution imaging techniques yielding data that can be compared quantitatively with theory. However, the difficulty of studying the solid-liquid interface leaves our understanding of processes there less complete. Here we analyse dynamic observations--recorded in situ using a novel transmission electron microscopy technique--of the nucleation and growth of nanoscale copper clusters during electrodeposition. We follow in real time the evolution of individual clusters, and compare their development with simulations incorporating the basic physics of electrodeposition during the early stages of growth. The experimental technique developed here is applicable to a broad range of dynamic phenomena at the solid-liquid interface.

Vented Chill / No-Vent Fill of Cryogenic Propellant Tanks

NASA Technical Reports Server (NTRS)

Rhys, Noah O.; Foster, Lee W.; Martin, Adam K.; Stephens, Jonathan R.

2016-01-01

Architectures for extended duration missions often include an on-orbit replenishment of the space vehicle's cryogenic liquid propellants. Such a replenishment could be accomplished via a tank-to-tank transfer from a dedicated tanker or a more permanent propellant depot storage tank. Minimizing the propellant loss associated with transfer line and receiver propellant tank thermal conditioning is essential for mass savings. A new methodology for conducting tank-to-tank transfer while minimizing such losses has been demonstrated. Charge-Hold-Vent is the traditional methodology for conducting a tank-to-tank propellant transfer. A small amount of cryogenic liquid is introduced to chill the transfer line and propellant tank. As the propellant absorbs heat and undergoes a phase change, the tank internal pressure increases. The tank is then vented to relieve pressure prior to another charge of cryogenic liquid being introduced. This cycle is repeated until the transfer lines and tank are sufficiently chilled and the replenishment of the propellant tank is complete. This method suffers inefficiencies due to multiple chill and vent cycles within the transfer lines and associated feed system components. Additionally, this system requires precise measuring of cryogenic fluid delivery for each transfer, multiple valve cycling events, and other complexities associated with cycled operations. To minimize propellant loss and greatly simplify on-orbit operations, an alternate methodology has been designed and demonstrated. The Vented Chill / No Vent Fill method is a simpler, constant flow approach in which the propellant tank and transfer lines are only chilled once. The receiver tank is continuously vented as cryogenic liquid chills the transfer lines, tank mass and ullage space. Once chilled sufficiently, the receiver tank valve is closed and the tank is completely filled. Interestingly, the vent valve can be closed prior to receiver tank components reaching liquid saturation temperature. An incomplete fill results if insufficient energy is removed from the tank's thermal mass and ullage space. The key to successfully conducting the no vent fill is to assure that sufficient energy is removed from the system prior to closing the receiver tank vent valve. This paper will provide a description of the transfer methodology and test article, and will provide a discussion of test results.

A novel method for flow pattern identification in unstable operational conditions using gamma ray and radial basis function.

PubMed

Roshani, G H; Nazemi, E; Roshani, M M

2017-05-01

Changes of fluid properties (especially density) strongly affect the performance of radiation-based multiphase flow meter and could cause error in recognizing the flow pattern and determining void fraction. In this work, we proposed a methodology based on combination of multi-beam gamma ray attenuation and dual modality densitometry techniques using RBF neural network in order to recognize the flow regime and determine the void fraction in gas-liquid two phase flows independent of the liquid phase changes. The proposed system is consisted of one 137 Cs source, two transmission detectors and one scattering detector. The registered counts in two transmission detectors were used as the inputs of one primary Radial Basis Function (RBF) neural network for recognizing the flow regime independent of liquid phase density. Then, after flow regime identification, three RBF neural networks were utilized for determining the void fraction independent of liquid phase density. Registered count in scattering detector and first transmission detector were used as the inputs of these three RBF neural networks. Using this simple methodology, all the flow patterns were correctly recognized and the void fraction was predicted independent of liquid phase density with mean relative error (MRE) of less than 3.28%. Copyright © 2017 Elsevier Ltd. All rights reserved.

Molecular dynamics simulations on the local order of liquid and amorphous ZnTe

NASA Astrophysics Data System (ADS)

Rino, José Pedro; Borges, Denilson; Mota, Rita C.; Silva, Maurício A. P.

2008-05-01

Molecular dynamics studies of structural and dynamical correlations of molten and vitreous states under several conditions of density and temperature were performed. We use an effective recently proposed interatomic potential, consisting of two- and three-body covalent interactions which has successfully described the structural, dynamical, and structural phase transformation induced by pressure in ZnTe [D. S. Borges and J. P. Rino, Phys. Rev. B 72, 014107 (2005)]. The two-body term of the interaction potential consists of Coulomb interaction resulting from charge transfer, steric repulsion due to atomic sizes, charge-dipole interaction to include the effect of electronic polarizability of anions, and dipole-dipole (van der Waals) interactions. The three-body covalent term is a modification of the Stillinger-Weber potential. Molecular dynamics simulations in isobaric-isenthalpic ensemble have been performed for systems amounting to 4096 and 64 000 particles. Starting from a crystalline zinc-blende (ZB) structure, the system is initially heated until a very homogeneous liquid is obtained. The vitreous zinc telluride phase is attained by cooling the liquid at sufficiently fast cooling rates, while slower cooling rates lead to a disordered ZB crystalline structure. Two- and three-body correlations for the liquid and vitreous phases are analyzed through pair distribution functions, static structure factors, and bond angle distributions. In particular, the neutron static structure factor for the liquid phase is in very good agreement with both the reported experimental data and first-principles simulations.

Molecular dynamics investigation of dynamical heterogeneity and local structure in the supercooled liquid and glass states of Al

NASA Astrophysics Data System (ADS)

Li, Maozhi; Wang, Cai-Zhuang; Mendelev, Mikhail I.; Ho, Kai-Ming

2008-05-01

Molecular dynamics simulations are performed to study the structure and dynamical heterogeneity in the liquid and glass states of Al using a frequently employed embedded atom potential. While the pair correlation function of the glass and liquid states displays only minor differences, the icosahedral short-range order (ISRO) and the dynamics of the two states are very different. The ISRO is much stronger in the glass than in the liquid. It is also found that both the most mobile and the most immobile atoms in the glass state tend to form clusters, and the clusters formed by the immobile atoms are more compact. In order to investigate the local environment of each atom in the liquid and glass states, a local density is defined to characterize the local atomic packing. There is a strong correlation between the local packing density and the mobility of the atoms. These results indicate that dynamical heterogeneity in glasses is directly correlated to the local structure. We also analyze the diffusion mechanisms of atoms in the liquid and glass states. It is found that for the mobile atoms in the glass state, initially they are confined in the cages formed by their nearest neighbors and vibrating. On the time scale of β relaxation, the mobile atoms try to break up the cage confinement and hop into new cages. In the supercooled liquid states, however, atoms continuously diffuse. Furthermore, it is found that on the time scale of β relaxation, some of the mobile atoms in the glass state cooperatively hop, which is facilitated by the stringlike cluster structures. On the longer time scale, it is found that a certain fraction of atoms can simultaneously hop, although they are not nearest neighbors. Further analysis shows that these hopping atoms form big and more compact clusters than the characterized most mobile atoms. The cooperative rearrangement of these big compact clusters might facilitate the simultaneous hopping of atoms in the glass states on the long time scale.

The road not taken: Applications of fluorescence spectroscopy and electronic structure theory to systems of materials and biological relevance

NASA Astrophysics Data System (ADS)

Carlson, Philip Joseph

Applications of Fluorescence Spectroscopy and Electronic Structure Theory to Systems of Materials and Biological Relevance. The photophysics of curcumin was studied in micelles and the solvation dynamics were probed. The high-energy ionic liquid HEATN was also studied using the fragment molecular orbital method. The solvation dynamics of the HEATN system were determined. This marks the first study of the solvation dynamics in a triazolium ionic liquid system.

Structural behavior and dynamics of an anomalous fluid between attractive and repulsive walls: Templating, molding, and superdiffusion

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

Leoni, Fabio; Franzese, Giancarlo

2014-11-07

Confinement can modify the dynamics, the thermodynamics, and the structural properties of liquid water, the prototypical anomalous liquid. By considering a generic model for anomalous liquids, suitable for describing solutions of globular proteins, colloids, or liquid metals, we study by molecular dynamics simulations the effect that an attractive wall with structure and a repulsive wall without structure have on the phases, the crystal nucleation, and the dynamics of the fluid. We find that at low temperatures the large density of the attractive wall induces a high-density, high-energy structure in the first layer (“templating” effect). In turn, the first layer inducesmore » a “molding” effect on the second layer determining a structure with reduced energy and density, closer to the average density of the system. This low-density, low-energy structure propagates further through the layers by templating effect and can involve all the existing layers at the lowest temperatures investigated. Therefore, although the high-density, high-energy structure does not self-reproduce further than the first layer, the structured wall can have a long-range influence thanks to a sequence of templating, molding, and templating effects through the layers. We find that the walls also have an influence on the dynamics of the liquid, with a stronger effect near the attractive wall. In particular, we observe that the dynamics is largely heterogeneous (i) among the layers, as a consequence of the sequence of structures caused by the walls presence, and (ii) within the same layer, due to superdiffusive liquid veins within a frozen matrix of particles near the walls at low temperature and high density. Hence, the partial freezing of the first layer does not correspond necessarily to an effective reduction of the channel's section in terms of transport properties, as suggested by other authors.« less

Structural behavior and dynamics of an anomalous fluid between attractive and repulsive walls: templating, molding, and superdiffusion.

PubMed

Leoni, Fabio; Franzese, Giancarlo

2014-11-07

Confinement can modify the dynamics, the thermodynamics, and the structural properties of liquid water, the prototypical anomalous liquid. By considering a generic model for anomalous liquids, suitable for describing solutions of globular proteins, colloids, or liquid metals, we study by molecular dynamics simulations the effect that an attractive wall with structure and a repulsive wall without structure have on the phases, the crystal nucleation, and the dynamics of the fluid. We find that at low temperatures the large density of the attractive wall induces a high-density, high-energy structure in the first layer ("templating" effect). In turn, the first layer induces a "molding" effect on the second layer determining a structure with reduced energy and density, closer to the average density of the system. This low-density, low-energy structure propagates further through the layers by templating effect and can involve all the existing layers at the lowest temperatures investigated. Therefore, although the high-density, high-energy structure does not self-reproduce further than the first layer, the structured wall can have a long-range influence thanks to a sequence of templating, molding, and templating effects through the layers. We find that the walls also have an influence on the dynamics of the liquid, with a stronger effect near the attractive wall. In particular, we observe that the dynamics is largely heterogeneous (i) among the layers, as a consequence of the sequence of structures caused by the walls presence, and (ii) within the same layer, due to superdiffusive liquid veins within a frozen matrix of particles near the walls at low temperature and high density. Hence, the partial freezing of the first layer does not correspond necessarily to an effective reduction of the channel's section in terms of transport properties, as suggested by other authors.

Smooth perfluorinated surfaces with different chemical and physical natures: their unusual dynamic dewetting behavior toward polar and nonpolar liquids.

PubMed

Cheng, Dalton F; Masheder, Benjamin; Urata, Chihiro; Hozumi, Atsushi

2013-09-10

The effects of surface chemistry and the mobility of surface-tethered functional groups of various perfluorinated surfaces on their dewetting behavior toward polar (water) and nonpolar (n-hexadecane, n-dodecane, and n-decane) liquids were investigated. In this study, three types of common smooth perfluorinated surfaces, that is, a perfluoroalkylsilane (heptadecafluoro-1,1,2,2-tetrahydrooctyl-dimethylchlorosilane, FAS17) monomeric layer, an amorphous fluoropolymer film (Teflon AF 1600), and a perfluorinated polyether (PFPE)-terminated polymer brush film (Optool DSX), were prepared and their static/dynamic dewetting characteristics were compared. Although the apparent static contact angles (CAs) of these surfaces with all probe liquids were almost identical to each other, the ease of movement of liquid drops critically depended on the physical (solidlike or liquidlike) natures of the substrate surface. CA hysteresis and substrate tilt angles (TAs) of all probe liquids on the Optool DSX surface were found to be much lower than those of Teflon AF1600 and FAS17 surfaces due to its physical polymer chain mobility at room temperature and the resulting liquidlike nature. Only 6.0° of substrate incline was required to initiate movement for a small drop (5 μL) of n-decane, which was comparable to the reported substrate TA value (5.3°) for a superoleophobic surface (θ(S) > 160°, textured perfluorinated surface). Such unusual dynamic dewetting behavior of the Optool DSX surface was also markedly enhanced due to the significant increase in the chain mobility of PFPE by moderate heating (70 °C) of the surface, with substrate TA reducing to 3.0°. CA hysteresis and substrate TAs rather than static CAs were therefore determined to be of greater consequence for the estimation of the actual dynamic dewetting behavior of alkane probe liquids on these smooth perfluorinated surfaces. Their dynamic dewettability toward alkane liquids is in the order of Optool DSX > Teflon AF1600 ≈ FAS17.

Methodology for Assessing a Boiling Liquid Expanding Vapor Explosion (BLEVE) Blast Potential

NASA Technical Reports Server (NTRS)

Keddy, Chris P.

2012-01-01

Composite Vessels are now used to store a variety of fluids or gases including cryogenic fluids under pressure. Sudden failure of these vessels under certain conditions can lead to a potentially catastrophic vapor expansion if thermal control is not maintained prior to failure. This can lead to a "Boiling Liquid Expanding Vapor Explosion" or BLEVE.

78 FR 20160 - Self-Regulatory Organizations; Chicago Mercantile Exchange Inc.; Notice of Withdrawal of Proposed...

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2013-04-03

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2013-02-21

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Evaluation of Mercury in Liquid Waste Processing Facilities - Phase I Report

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

Jain, V.; Occhipinti, J.; Shah, H.

2015-07-01

This report provides a summary of Phase I activities conducted to support an Integrated Evaluation of Mercury in Liquid Waste System (LWS) Processing Facilities. Phase I activities included a review and assessment of the liquid waste inventory and chemical processing behavior of mercury using a system by system review methodology approach. Gaps in understanding mercury behavior as well as action items from the structured reviews are being tracked. 64% of the gaps and actions have been resolved.

Evaluation of mercury in liquid waste processing facilities - Phase I report

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

Jain, V.; Occhipinti, J. E.; Shah, H.

2015-07-01

This report provides a summary of Phase I activities conducted to support an Integrated Evaluation of Mercury in Liquid Waste System (LWS) Processing Facilities. Phase I activities included a review and assessment of the liquid waste inventory and chemical processing behavior of mercury using a system by system review methodology approach. Gaps in understanding mercury behavior as well as action items from the structured reviews are being tracked. 64% of the gaps and actions have been resolved.

Dependence of image flicker on dielectric anisotropy of liquid crystal in a fringe field switching liquid crystal cell

NASA Astrophysics Data System (ADS)

Oh, Seung-Won; Baek, Jong-Min; Kim, Jung-Wook; Yoon, Tae-Hoon

2016-09-01

Two types of image flicker, which are caused by the flexoelectric effect of liquid crystals (LCs), are observed when a fringe-field switching (FFS) LC cell is driven by a low frequency electric field. Static image flicker, observed because of the transmittance difference between neighboring frames, has been reported previously. On the other hand, research on dynamic image flicker has been minimal until now. Dynamic image flicker is noticeable because of the brief transmittance drop when the sign of the applied voltage is reversed. We investigated the dependence of the image flicker in an FFS LC cell on dielectric anisotropy of the LCs in terms of both the static and dynamic flicker. Experimental results show that small dielectric anisotropy of the LC can help suppress not only the static but also dynamic flicker for positive LCs. We found that both the static and dynamic flicker in negative LCs is less evident than in positive LCs.

Coupled dynamics of translation and collapse of acoustically driven microbubbles.

PubMed

Reddy, Anil J; Szeri, Andrew J

2002-10-01

Pressure gradients drive the motion of microbubbles relative to liquids in which they are suspended. Examples include the hydrostatic pressure due to a gravitational field, and the pressure gradients in a sound field, useful for acoustic levitation. In this paper, the equations describing the coupled dynamics of radial oscillation and translation of a microbubble are given. The formulation is based on a recently derived expression for the hydrodynamic force on a bubble of changing size in an incompressible liquid [J. Magnaudet and D. Legendre, Phys. Fluids 10, 550-556 (1998)]. The complex interaction between radial and translation dynamics is best understood by examination of the added momentum associated with the liquid motion caused by the moving bubble. Translation is maximized when the bubble collapses violently. The new theory for coupled collapse and translation dynamics is compared to past experiments and to previous theories for decoupled translation dynamics. Special attention is paid to bubbles of relevance in biomedical applications.

Understanding the impact of nanoscale aggregation on charge transport and structural dynamics in room temperature ionic liquids

NASA Astrophysics Data System (ADS)

Griffin, Philip; Holt, Adam; Wang, Yangyang; Sokolov, Alexei

2015-03-01

Amphiphilic room temperature ionic liquids (ILs) segregate on the nanoscale, forming intricate networks of charge-rich ionic domains intercalated with charge-poor aliphatic domains. While this structural phenomenon has been well established through x-ray diffraction studies and atomistic MD simulations, the precise effects of nanophase segregation on ion transport and structural dynamics in ILs remains poorly understood. Using a combination of broadband dielectric spectroscopy, light scattering spectroscopy, and rheology, we have characterized the ionic conductivity, structural dynamics, and shear viscosity of a homologous series of quaternary ammonium ionic liquids over a wide temperature range. Upon increasing the length and volume fraction of the alkyl side chains of these quaternary ammonium ILs, ionic conductivity decreases precipitously, although no corresponding slowing of the structural dynamics is observed. Instead, we identify the dynamical signature of supramolecular aggregates. Our results directly demonstrate the role that chemical structure and ionic aggregation plays in determining the charge transport properties of amphiphilic ILs.

Recovery of steroidal alkaloids from potato peels using pressurized liquid extraction.

PubMed

Hossain, Mohammad B; Rawson, Ashish; Aguiló-Aguayo, Ingrid; Brunton, Nigel P; Rai, Dilip K

2015-05-13

A higher yield of glycoalkaloids was recovered from potato peels using pressurized liquid extraction (1.92 mg/g dried potato peels) compared to conventional solid-liquid extraction (0.981 mg/g dried potato peels). Response surface methodology deduced the optimal temperature and extracting solvent (methanol) for the pressurized liquid extraction (PLE) of glycoalkaloids as 80 °C in 89% methanol. Using these two optimum PLE conditions, levels of individual steroidal alkaloids obtained were of 597, 873, 374 and 75 µg/g dried potato peel for α-solanine, α-chaconine, solanidine and demissidine respectively. Corresponding values for solid liquid extraction were 59%, 46%, 40% and 52% lower for α-solanine, α-chaconine, solanidine and demissidine respectively.

Electronic properties of liquid Hg-In alloys : Ab-initio molecular dynamics study

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

Sharma, Nalini, E-mail: nalini-2808@yahoo.co.in; Ahluwalia, P. K.; Thakur, Anil

2016-05-23

Ab-initio molecular dynamics simulations are performed to study the structural properties of liquid Hg-In alloys. The interatomic interactions are described by ab-initio pseudopotentials given by Troullier and Martins. Three liquid Hg-In alloys (Hg{sub 10}In{sub 90}, Hg{sub 30}In{sub 70,.} Hg{sub 50}In{sub 50}, Hg{sub 70}In{sub 30}, and Hg{sub 90}Pb{sub 10}) at 299 K are considered. The calculated results for liquid Hg (l-Hg) and lead (l-In) are also drawn. Along with the calculated results of considered five liquid alloys of Hg-In alloy. The results obtained from electronic properties namely total density of state and partial density of states help to find the localmore » arrangement of Hg and In atoms and the presence of liquid state in the considered five alloys.« less

Liquid-to-liquid crossover in the GaIn eutectic alloy

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

Yu, Q.; Wang, X. D.; Su, Y.

Liquid-liquid crossover is promising and closely related to the atomic dynamics during heating and cooling processes. Here we reveal a reversible structural crossover in the liquid Ga85.8In14.2 eutectic alloys by using in situ synchrotron x-ray diffraction and ab initio molecular dynamics simulation. A kink always appears on the temperature dependent behaviors of density, ratio of the second peak position to the first in the pair correlation function, coordination number, heat capacity, free energy, and atomic diffusivity in the temperature range of about 400–550 K. It is likely ascribed to atomic rearrangements of Ga and In atoms from a relative randommore » packing at high temperatures to a relative nonuniform packing at low temperatures, in which In atoms prefer to have more In neighbors. This observation will promote more understanding of the liquid structure of eutectic alloys« less

Ab initio study of the structure and dynamics of bulk liquid Fe

NASA Astrophysics Data System (ADS)

Marqués, M.; González, L. E.; González, D. J.

2015-10-01

Several static and dynamic properties of bulk liquid Fe at a thermodynamic state near its triple point have been evaluated by ab initio molecular dynamics simulations. The calculated static structure shows very good agreement with the available experimental data, including an asymmetric second peak in the structure factor which underlines a substantial local icosahedral short-range order in the liquid. The dynamical structure reveals propagating density fluctuations, with an associated dispersion relation which closely follows the experimental data. The dynamic structure factors S (q ,ω ) show a good agreement with their experimental counterparts which have been recently measured by an inelastic x-ray scattering experiment. The dynamical processes behind the S (q ,ω ) have been analyzed by using a model with two decay channels (a fast and a slow) associated with the relaxations of the collective excitations. The recent finding of transverselike excitation modes in the IXS data is analyzed by using the present ab initio simulation results. Several transport coefficients have been evaluated and the results are compared with the available experimental data.

Active polar two-fluid macroscopic dynamics.

PubMed

Pleiner, H; Svenšek, D; Brand, H R

2013-11-01

We study the dynamics of systems with a polar dynamic preferred direction. Examples include the pattern-forming growth of bacteria as well as shoals of fish, flocks of birds and migrating insects. Due to the fact that the preferred direction only exists dynamically, but not statically, the macroscopic variable of choice is the macroscopic velocity associated with the motion of the active units, which are typically biological in nature. We derive the macroscopic equations for such a system and discuss novel static, reversible and irreversible cross-couplings connected to a second velocity as a variable. We analyze in detail how the macroscopic behavior of an active system with a polar dynamic preferred direction compares to other systems with two velocities including immiscible liquids and electrically neutral quantum liquids such as superfluid (4)He and (3)He . We critically discuss changes in the normal mode spectrum when comparing uncharged superfluids, immiscible liquids and active system with a polar dynamic preferred direction. We investigate the influence of a macroscopic hand (collective effects of chirality) on the macroscopic behavior of such active media.

Dynamic and thermodynamic crossover scenarios in the Kob-Andersen mixture: Insights from multi-CPU and multi-GPU simulations.

PubMed

Coslovich, Daniele; Ozawa, Misaki; Kob, Walter

2018-05-17

The physical behavior of glass-forming liquids presents complex features of both dynamic and thermodynamic nature. Some studies indicate the presence of thermodynamic anomalies and of crossovers in the dynamic properties, but their origin and degree of universality is difficult to assess. Moreover, conventional simulations are barely able to cover the range of temperatures at which these crossovers usually occur. To address these issues, we simulate the Kob-Andersen Lennard-Jones mixture using efficient protocols based on multi-CPU and multi-GPU parallel tempering. Our setup enables us to probe the thermodynamics and dynamics of the liquid at equilibrium well below the critical temperature of the mode-coupling theory, [Formula: see text]. We find that below [Formula: see text] the analysis is hampered by partial crystallization of the metastable liquid, which nucleates extended regions populated by large particles arranged in an fcc structure. By filtering out crystalline samples, we reveal that the specific heat grows in a regular manner down to [Formula: see text] . Possible thermodynamic anomalies suggested by previous studies can thus occur only in a region of the phase diagram where the system is highly metastable. Using the equilibrium configurations obtained from the parallel tempering simulations, we perform molecular dynamics and Monte Carlo simulations to probe the equilibrium dynamics down to [Formula: see text]. A temperature-derivative analysis of the relaxation time and diffusion data allows us to assess different dynamic scenarios around [Formula: see text]. Hints of a dynamic crossover come from analysis of the four-point dynamic susceptibility. Finally, we discuss possible future numerical strategies to clarify the nature of crossover phenomena in glass-forming liquids.

Solid-Liquid Interface Thermal Resistance Affects the Evaporation Rate of Droplets from a Surface: A Study of Perfluorohexane on Chromium Using Molecular Dynamics and Continuum Theory.

PubMed

Han, Haoxue; Schlawitschek, Christiane; Katyal, Naman; Stephan, Peter; Gambaryan-Roisman, Tatiana; Leroy, Frédéric; Müller-Plathe, Florian

2017-05-30

We study the role of solid-liquid interface thermal resistance (Kapitza resistance) on the evaporation rate of droplets on a heated surface by using a multiscale combination of molecular dynamics (MD) simulations and analytical continuum theory. We parametrize the nonbonded interaction potential between perfluorohexane (C 6 F 14 ) and a face-centered-cubic solid surface to reproduce the experimental wetting behavior of C 6 F 14 on black chromium through the solid-liquid work of adhesion (quantity directly related to the wetting angle). The thermal conductances between C 6 F 14 and (100) and (111) solid substrates are evaluated by a nonequilibrium molecular dynamics approach for a liquid pressure lower than 2 MPa. Finally, we examine the influence of the Kapitza resistance on evaporation of droplets in the vicinity of a three-phase contact line with continuum theory, where the thermal resistance of liquid layer is comparable with the Kapitza resistance. We determine the thermodynamic conditions under which the Kapitza resistance plays an important role in correctly predicting the evaporation heat flux.

Nonlinear Dynamics of a Spring-Supported Piston in a Vibrated Liquid-Filled Housing: II. Experiments

NASA Astrophysics Data System (ADS)

O'Hern, T. J.; Torczynski, J. R.; Clausen, J. R.

2016-11-01

The nonlinear dynamics of a piston supported by a spring in a vibrated liquid-filled housing is investigated experimentally. The housing containing the piston and the liquid is subjected to vibrations along its axis. A post fixed to the housing penetrates a hole through the piston and produces a flow resistance that depends on piston position. Flexible bellows attached to the housing ends enable the piston, liquid, and bellows to execute a collective motion that forces little liquid through the flow resistance. The low damping of this motion leads to a resonance, at which the flow-resistance nonlinearity produces a net force on the piston that can cause it to compress its spring. Experiments are performed to investigate the nonlinear dynamics of this system, and these results are compared to theoretical and numerical results. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Analysis of holographic polymer-dispersed liquid crystals (HPDLCs) for tunable low frequency diffractive optical elements recording

NASA Astrophysics Data System (ADS)

Fernández, R.; Gallego, S.; Márquez, A.; Francés, J.; Martínez, F. J.; Pascual, I.; Beléndez, A.

2018-02-01

Holographic polymer dispersed liquid crystals (HPDLCs) are the result of the optimization of the photopolymer fabrication techniques. They are made by recording in a photopolymerization induced phase separation process (PIPS) in which the liquid crystal molecules diffuse to dark zones in the diffraction grating originated. Thanks to the addition of liquid crystal molecules to the composition, this material has a dynamic behavior by reorientation of the liquid crystal molecules applying an electrical field. In this sense, it is possible to use this material to make dynamic devices. In this work, we study the behavior of this material working in low frequencies with different spatial periods of blazed gratings, a sharp profile whose recording is possible thanks to the addition of a Holoeye LCoS-Pluto spatial light modulator with a resolution of 1920 × 1080 pixels (HD) and a pixel size of 8 × 8 μm2. This device allows us to have an accurate and dynamic control of the phase and amplitude of the recording beam.

Study of atomic structure of liquid Hg-In alloys using ab-initio molecular dynamics

NASA Astrophysics Data System (ADS)

Sharma, Nalini; Thakur, Anil; Ahluwalia, P. K.

2015-05-01

Ab-initio molecular dynamics simulations are performed to study the structural properties of liquid Hg-In alloys. The interatomic interactions are described by ab-initio pseudopotentials given by Troullier and Martins. Five liquid Hg-In mixtures (Hg10In90, Hg30In70, Hg50In50, Hg70In30 and Hg90In10) at 299K are considered. The radial distribution function g(r) and structure factor S(q) of considered alloys are compared with respective experimental results for liquid Hg (l-Hg) and (l-In). The radial distribution function g(r) shows the presence of short range order in the systems considered. Smooth curves of Bhatia-Thornton partial structure factors factor shows the presence of liquid state in the considered alloys.

Liquid behavior of cross-linked actin bundles.

PubMed

Weirich, Kimberly L; Banerjee, Shiladitya; Dasbiswas, Kinjal; Witten, Thomas A; Vaikuntanathan, Suriyanarayanan; Gardel, Margaret L

2017-02-28

The actin cytoskeleton is a critical regulator of cytoplasmic architecture and mechanics, essential in a myriad of physiological processes. Here we demonstrate a liquid phase of actin filaments in the presence of the physiological cross-linker, filamin. Filamin condenses short actin filaments into spindle-shaped droplets, or tactoids, with shape dynamics consistent with a continuum model of anisotropic liquids. We find that cross-linker density controls the droplet shape and deformation timescales, consistent with a variable interfacial tension and viscosity. Near the liquid-solid transition, cross-linked actin bundles show behaviors reminiscent of fluid threads, including capillary instabilities and contraction. These data reveal a liquid droplet phase of actin, demixed from the surrounding solution and dominated by interfacial tension. These results suggest a mechanism to control organization, morphology, and dynamics of the actin cytoskeleton.

Full data acquisition in Kelvin Probe Force Microscopy: Mapping dynamic electric phenomena in real space

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

Balke, Nina; Kalinin, Sergei V.; Jesse, Stephen

Kelvin probe force microscopy (KPFM) has provided deep insights into the role local electronic, ionic and electrochemical processes play on the global functionality of materials and devices, even down to the atomic scale. Conventional KPFM utilizes heterodyne detection and bias feedback to measure the contact potential difference (CPD) between tip and sample. This measurement paradigm, however, permits only partial recovery of the information encoded in bias- and time-dependent electrostatic interactions between the tip and sample and effectively down-samples the cantilever response to a single measurement of CPD per pixel. This level of detail is insufficient for electroactive materials, devices, ormore » solid-liquid interfaces, where non-linear dielectrics are present or spurious electrostatic events are possible. Here, we simulate and experimentally validate a novel approach for spatially resolved KPFM capable of a full information transfer of the dynamic electric processes occurring between tip and sample. General acquisition mode, or G-Mode, adopts a big data approach utilising high speed detection, compression, and storage of the raw cantilever deflection signal in its entirety at high sampling rates (> 4 MHz), providing a permanent record of the tip trajectory. We develop a range of methodologies for analysing the resultant large multidimensional datasets involving classical, physics-based and information-based approaches. Physics-based analysis of G-Mode KPFM data recovers the parabolic bias dependence of the electrostatic force for each cycle of the excitation voltage, leading to a multidimensional dataset containing spatial and temporal dependence of the CPD and capacitance channels. We use multivariate statistical methods to reduce data volume and separate the complex multidimensional data sets into statistically significant components that can then be mapped onto separate physical mechanisms. Overall, G-Mode KPFM offers a new paradigm to study dynamic electric phenomena in electroactive interfaces as well as offer a promising approach to extend KPFM to solid-liquid interfaces.« less

Full data acquisition in Kelvin Probe Force Microscopy: Mapping dynamic electric phenomena in real space

DOE PAGES

Balke, Nina; Kalinin, Sergei V.; Jesse, Stephen; ...

2016-08-12

Kelvin probe force microscopy (KPFM) has provided deep insights into the role local electronic, ionic and electrochemical processes play on the global functionality of materials and devices, even down to the atomic scale. Conventional KPFM utilizes heterodyne detection and bias feedback to measure the contact potential difference (CPD) between tip and sample. This measurement paradigm, however, permits only partial recovery of the information encoded in bias- and time-dependent electrostatic interactions between the tip and sample and effectively down-samples the cantilever response to a single measurement of CPD per pixel. This level of detail is insufficient for electroactive materials, devices, ormore » solid-liquid interfaces, where non-linear dielectrics are present or spurious electrostatic events are possible. Here, we simulate and experimentally validate a novel approach for spatially resolved KPFM capable of a full information transfer of the dynamic electric processes occurring between tip and sample. General acquisition mode, or G-Mode, adopts a big data approach utilising high speed detection, compression, and storage of the raw cantilever deflection signal in its entirety at high sampling rates (> 4 MHz), providing a permanent record of the tip trajectory. We develop a range of methodologies for analysing the resultant large multidimensional datasets involving classical, physics-based and information-based approaches. Physics-based analysis of G-Mode KPFM data recovers the parabolic bias dependence of the electrostatic force for each cycle of the excitation voltage, leading to a multidimensional dataset containing spatial and temporal dependence of the CPD and capacitance channels. We use multivariate statistical methods to reduce data volume and separate the complex multidimensional data sets into statistically significant components that can then be mapped onto separate physical mechanisms. Overall, G-Mode KPFM offers a new paradigm to study dynamic electric phenomena in electroactive interfaces as well as offer a promising approach to extend KPFM to solid-liquid interfaces.« less

Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field

NASA Astrophysics Data System (ADS)

Vella, Joseph R.; Chen, Mohan; Stillinger, Frank H.; Carter, Emily A.; Debenedetti, Pablo G.; Panagiotopoulos, Athanassios Z.

2017-02-01

A new modified embedded-atom method (MEAM) force field is developed for liquid tin. Starting from the Ravelo and Baskes force field [Phys. Rev. Lett. 79, 2482 (1997), 10.1103/PhysRevLett.79.2482], the parameters are adjusted using a simulated annealing optimization procedure in order to obtain better agreement with liquid-phase data. The predictive capabilities of the new model and the Ravelo and Baskes force field are evaluated using molecular dynamics by comparing to a wide range of first-principles and experimental data. The quantities studied include crystal properties (cohesive energy, bulk modulus, equilibrium density, and lattice constant of various crystal structures), melting temperature, liquid structure, liquid density, self-diffusivity, viscosity, and vapor-liquid surface tension. It is shown that although the Ravelo and Baskes force field generally gives better agreement with the properties related to the solid phases of tin, the new MEAM force field gives better agreement with liquid tin properties.

Structural ordering at solid-liquid interfaces in Al-Sm system: A molecular-dynamics study

DOE PAGES

Sun, Yang; Zhang, Feng; Ye, Zhuo; ...

2016-07-12

The structural ordering at solid-liquid interfaces far from equilibrium is studied with molecular dynamics simulations for the Al-Sm system. Using the van-Hove self-correlation function as the criterion to identify attachment/detachment events that occur at the interface, we are able to determine the time-dependent interface position, and characterize the detailed interfacial structure ordering surrounding the attached atoms. For the interface between an undercooled Al90Sm10 liquid and a metastable cubic structure, the solid induces the crystalline order of the cubic phase in the liquid layers, promoting the continuous growth of the crystal phase. When the same liquid is put in contact withmore » f.c.c. Al, Sm from the liquid can still attach to the solid interface despite its insolubility in the Al lattice. Non-f.c.c. order is revealed surrounding the attached Sm atoms. Lastly, we show that the local structure ordering at interface is highly correlated to solid packing and liquid ordering.« less

Nonlinear maneuver autopilot for the F-15 aircraft

NASA Technical Reports Server (NTRS)

Menon, P. K. A.; Badgett, M. E.; Walker, R. A.

1989-01-01

A methodology is described for the development of flight test trajectory control laws based on singular perturbation methodology and nonlinear dynamic modeling. The control design methodology is applied to a detailed nonlinear six degree-of-freedom simulation of the F-15 and results for a level accelerations, pushover/pullup maneuver, zoom and pushover maneuver, excess thrust windup turn, constant thrust windup turn, and a constant dynamic pressure/constant load factor trajectory are presented.

Switching off hydrogen-bond-driven excitation modes in liquid methanol

DOE PAGES

Bellissima, Stefano; González, Miguel A.; Bafile, Ubaldo; ...

2017-08-30

Hydrogen bonding plays an essential role on intermolecular forces, and consequently on the thermodynamics of materials defined by this elusive bonding character. It determines the property of a vital liquid as water as well as many processes crucial for life. The longstanding controversy on the nature of the hydrogen bond (HB) can be settled by looking at the effect of a vanishing HB interaction on the microscopic properties of a given hydrogen-bonded fluid. This task suits the capabilities of computer simulations techniques, which allow to easily switch off HB interactions. We then use molecular dynamics to study the microscopic propertiesmore » of methanol, a prototypical HB liquid. Fundamental aspects of the dynamics of methanol at room temperature were contextualised only very recently and its rich dynamics was found to have striking analogies with that of water. The lower temperature (200 K) considered in the present study led us to observe that the molecular centre-of-mass dynamics is dominated by four modes. Most importantly, the computational ability to switch on and off hydrogen bonds permitted us to identify which, among these modes, have a pure HB-origin. This clarifies the role of hydrogen bonds in liquid dynamics, disclosing new research opportunities and unexplored interpretation schemes.« less

Spontaneous formation and dynamics of half-skyrmions in a chiral liquid-crystal film

NASA Astrophysics Data System (ADS)

Nych, Andriy; Fukuda, Jun-Ichi; Ognysta, Uliana; Žumer, Slobodan; Muševič, Igor

2017-12-01

Skyrmions are coreless vortex-like excitations emerging in diverse condensed-matter systems, and real-time observation of their dynamics is still challenging. Here we report the first direct optical observation of the spontaneous formation of half-skyrmions. In a thin film of a chiral liquid crystal, depending on experimental conditions including film thickness, they form a hexagonal lattice whose lattice constant is a few hundred nanometres, or appear as isolated entities with topological defects compensating their charge. These half-skyrmions exhibit intriguing dynamical behaviour driven by thermal fluctuations. Numerical calculations of real-space images successfully corroborate the experimental observations despite the challenge because of the characteristic scale of the structures close to the optical resolution limit. A thin film of a chiral liquid crystal thus offers an intriguing platform that facilitates a direct investigation of the dynamics of topological excitations such as half-skyrmions and their manipulation with optical techniques.

Ab initio study on the dynamics of furfural at the liquid-solid interfaces

NASA Astrophysics Data System (ADS)

Dang, Hongli; Xue, Wenhua; Shields, Darwin; Liu, Yingdi; Jentoft, Friederike; Resasco, Daniel; Wang, Sanwu

2013-03-01

Catalytic biomass conversion sometimes occurs at the liquid-solid interfaces. We report ab initio molecular dynamics simulations at finite temperatures for the catalytic reactions involving furfural at the water-Pd and water-Cu interfaces. We found that, during the dynamic process, the furan ring of furfural prefers to be parallel to the Pd surface and the aldehyde group tends to be away from the Pd surface. On the other hand, at the water-Cu(111) interface, furfural prefers to be tilted to the Cu surface while the aldehyde group is bonded to the surface. In both cases, interaction of liquid water and furfural is identified. The difference of dynamic process of furfural at the two interfaces suggests different catalytic reaction mechanisms for the conversion of furfural, consistent with the experimental investigations. Supported by DOE (DE-SC0004600). Simulations and calculations were performed on XSED's and NERSC's supercomputers

Coarsening Dynamics of Inclusions and Thermocapillary Phenomena in Smectic Liquid Crystal Bubbles

NASA Astrophysics Data System (ADS)

Park, Cheol; Maclennan, Joseph; Glaser, Matthew; Clark, Noel; Trittel, Torsten; Eremin, Alexey; Stannarius, Ralf; Tin, Padetha; Hall, Nancy

The Observation and Analysis of Smectic Islands in Space (OASIS) project comprises a series of experiments that probe interfacial and hydrodynamic behavior of thin spherical-bubbles of smectic liquid crystal in microgravity. Smectic films are the thinnest known stable condensed phase structures, making them ideal for studies of two-dimensional (2D) coarsening dynamics and thermocapillary phenomena in microgravity. The OASIS flight hardware was launched on SpaceX-6 in April 2015 and experiments were carried out on the International Space Station using four different smectic A and C liquid crystal materials in separate sample chambers. We will describe the behavior of collective island dynamics on the bubbles, including temperature gradient-induced themomigration, and the diffusion and coalescence-driven coarsening dynamics of island emulsions in microgravity. This work was supported by NASA Grant No. NNX-13AQ81G, and NSF MRSEC Grants No. DMR-0820579 and DMR-1420736.

Dynamics of a Liquid Dielectric Attracted by a Cylindrical Capacitor

ERIC Educational Resources Information Center

Nardi, Rafael; Lemos, Nivaldo A.

2007-01-01

The dynamics of a liquid dielectric attracted by a vertical cylindrical capacitor are studied. Contrary to what might be expected from the standard calculation of the force exerted by the capacitor, the motion of the dielectric is different depending on whether the charge or the voltage of the capacitor is held constant. The problem turns out to…

The Dynamic Density Bottle: A Make-and-Take, Guided Inquiry Activity on Density

ERIC Educational Resources Information Center

Kuntzleman, Thomas S.

2015-01-01

An activity is described wherein students observe dynamic floating and sinking behavior of plastic pieces in various liquids. The liquids and solids are all contained within a plastic bottle; the entire assembly is called a "density bottle". After completing a series of experiments that guides students to think about the relative…

Self-diffusion and microscopic dynamics in a gold-silicon liquid investigated with quasielastic neutron scattering

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

Evenson, Zach, E-mail: Zachary.Evenson@frm2.tum.de; Institut für Materialphysik im Weltraum, Deutsches Zentrum für Luft- und Raumfahrt; Yang, Fan

2016-03-21

We use incoherent quasielastic neutron scattering to study the atomic dynamics of gold in a eutectic Au{sub 81}Si{sub 19} melt. Despite the glass-forming nature of this system, the gold self-diffusivity displays an Arrhenius behavior with a low activation energy characteristic of simple liquids. At high temperatures, long-range transport of gold atoms is well described by hydrodynamic theory with a simple exponential decay of the self-correlation function. On cooling towards the melting temperature, structural relaxation crosses over to a highly stretched exponential behavior. This suggests the onset of a heterogeneous dynamics, even in the equilibrium melt, and is indicative of amore » very fragile liquid.« less

First-principles quantum-mechanical investigations of biomass conversion at the liquid-solid interfaces

NASA Astrophysics Data System (ADS)

Dang, Hongli; Xue, Wenhua; Liu, Yingdi; Jentoft, Friederike; Resasco, Daniel; Wang, Sanwu

2014-03-01

We report first-principles density-functional calculations and ab initio molecular dynamics (MD) simulations for the reactions involving furfural, which is an important intermediate in biomass conversion, at the catalytic liquid-solid interfaces. The different dynamic processes of furfural at the water-Cu(111) and water-Pd(111) interfaces suggest different catalytic reaction mechanisms for the conversion of furfural. Simulations for the dynamic processes with and without hydrogen demonstrate the importance of the liquid-solid interface as well as the presence of hydrogen in possible catalytic reactions including hydrogenation and decarbonylation of furfural. Supported by DOE (DE-SC0004600). This research used the supercomputer resources of the XSEDE, the NERSC Center, and the Tandy Supercomputing Center.

Gelator-doped liquid-crystal phase grating with multistable and dynamic modes

NASA Astrophysics Data System (ADS)

Lin, Hui-Chi; Yang, Meng-Ru; Tsai, Sheng-Feng; Yan, Shih-Chiang

2014-01-01

We demonstrate a gelator-doped nematic liquid-crystal (LC) phase grating, which can be operated in both the multistable mode and the dynamic mode. Thermoreversible association and dissociation of the gelator molecules can vary and fix the multistable diffraction efficiencies of the gratings. A voltage (V) can also be applied to modulate dynamically the diffraction efficiencies of the grating, which behaves as a conventional LC grating. Experimental results show that the variations of the diffraction efficiencies in the multistable and dynamic modes are similar. The maximum diffraction efficiency is approximately 30% at V = 2 V.

Gelator-doped liquid-crystal phase grating with multistable and dynamic modes

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

Lin, Hui-Chi, E-mail: huichilin@nfu.edu.tw; Yang, Meng-Ru; Tsai, Sheng-Feng

2014-01-06

We demonstrate a gelator-doped nematic liquid-crystal (LC) phase grating, which can be operated in both the multistable mode and the dynamic mode. Thermoreversible association and dissociation of the gelator molecules can vary and fix the multistable diffraction efficiencies of the gratings. A voltage (V) can also be applied to modulate dynamically the diffraction efficiencies of the grating, which behaves as a conventional LC grating. Experimental results show that the variations of the diffraction efficiencies in the multistable and dynamic modes are similar. The maximum diffraction efficiency is approximately 30% at V = 2 V.

Dynamic integral imaging technology for 3D applications (Conference Presentation)

NASA Astrophysics Data System (ADS)

Huang, Yi-Pai; Javidi, Bahram; Martínez-Corral, Manuel; Shieh, Han-Ping D.; Jen, Tai-Hsiang; Hsieh, Po-Yuan; Hassanfiroozi, Amir

2017-05-01

Depth and resolution are always the trade-off in integral imaging technology. With the dynamic adjustable devices, the two factors of integral imaging can be fully compensated with time-multiplexed addressing. Those dynamic devices can be mechanical or electrical driven. In this presentation, we will mainly focused on discussing various Liquid Crystal devices which can change the focal length, scan and shift the image position, or switched in between 2D/3D mode. By using the Liquid Crystal devices, dynamic integral imaging have been successfully applied on 3D Display, capturing, and bio-imaging applications.

Quantum state-resolved energy transfer dynamics at gas-liquid interfaces: IR laser studies of CO2 scattering from perfluorinated liquids.

PubMed

Perkins, Bradford G; Häber, Thomas; Nesbitt, David J

2005-09-01

An apparatus for detailed study of quantum state-resolved inelastic energy transfer dynamics at the gas-liquid interface is described. The approach relies on supersonic jet-cooled molecular beams impinging on a continuously renewable liquid surface in a vacuum and exploits sub-Doppler high-resolution laser absorption methods to probe rotational, vibrational, and translational distributions in the scattered flux. First results are presented for skimmed beams of jet-cooled CO(2) (T(beam) approximately 15 K) colliding at normal incidence with a liquid perfluoropolyether (PFPE) surface at E(inc) = 10.6(8) kcal/mol. The experiment uses a tunable Pb-salt diode laser for direct absorption on the CO(2) nu(3) asymmetric stretch. Measured rotational distributions in both 00(0)0 and 01(1)0 vibrational manifolds indicate CO(2) inelastically scatters from the liquid surface into a clearly non-Boltzmann distribution, revealing nonequilibrium dynamics with average rotational energies in excess of the liquid (T(s) = 300 K). Furthermore, high-resolution analysis of the absorption profiles reveals that Doppler widths correspond to temperatures significantly warmer than T(s) and increase systematically with the J rotational state. These rotational and translational distributions are consistent with two distinct gas-liquid collision pathways: (i) a T approximately 300 K component due to trapping-desorption (TD) and (ii) a much hotter distribution (T approximately 750 K) due to "prompt" impulsive scattering (IS) from the gas-liquid interface. By way of contrast, vibrational populations in the CO(2) bending mode are inefficiently excited by scattering from the liquid, presumably reflecting much slower T-V collisional energy transfer rates.

Assessing Similarity Among Individual Tumor Size Lesion Dynamics: The CICIL Methodology

PubMed Central

Girard, Pascal; Ioannou, Konstantinos; Klinkhardt, Ute; Munafo, Alain

2018-01-01

Mathematical models of tumor dynamics generally omit information on individual target lesions (iTLs), and consider the most important variable to be the sum of tumor sizes (TS). However, differences in lesion dynamics might be predictive of tumor progression. To exploit this information, we have developed a novel and flexible approach for the non‐parametric analysis of iTLs, which integrates knowledge from signal processing and machine learning. We called this new methodology ClassIfication Clustering of Individual Lesions (CICIL). We used CICIL to assess similarities among the TS dynamics of 3,223 iTLs measured in 1,056 patients with metastatic colorectal cancer treated with cetuximab combined with irinotecan, in two phase II studies. We mainly observed similar dynamics among lesions within the same tumor site classification. In contrast, lesions in anatomic locations with different features showed different dynamics in about 35% of patients. The CICIL methodology has also been implemented in a user‐friendly and efficient Java‐based framework. PMID:29388396

Heat conduction in chain polymer liquids: molecular dynamics study on the contributions of inter- and intramolecular energy transfer.

PubMed

Ohara, Taku; Yuan, Tan Chia; Torii, Daichi; Kikugawa, Gota; Kosugi, Naohiro

2011-07-21

In this paper, the molecular mechanisms which determine the thermal conductivity of long chain polymer liquids are discussed, based on the results observed in molecular dynamics simulations. Linear n-alkanes, which are typical polymer molecules, were chosen as the target of our studies. Non-equilibrium molecular dynamics simulations of bulk liquid n-alkanes under a constant temperature gradient were performed. Saturated liquids of n-alkanes with six different chain lengths were examined at the same reduced temperature (0.7T(c)), and the contributions of inter- and intramolecular energy transfer to heat conduction flux, which were identified as components of heat flux by the authors' previous study [J. Chem. Phys. 128, 044504 (2008)], were observed. The present study compared n-alkane liquids with various molecular lengths at the same reduced temperature and corresponding saturated densities, and found that the contribution of intramolecular energy transfer to the total heat flux, relative to that of intermolecular energy transfer, increased with the molecular length. The study revealed that in long chain polymer liquids, thermal energy is mainly transferred in the space along the stiff intramolecular bonds. This finding implies a connection between anisotropic thermal conductivity and the orientation of molecules in various organized structures with long polymer molecules aligned in a certain direction, which includes confined polymer liquids and self-organized structures such as membranes of amphiphilic molecules in water.

Assessing the dispersive and electrostatic components of the cohesive energy of ionic liquids using molecular dynamics simulations and molar refraction data.

PubMed

Shimizu, Karina; Tariq, Mohammad; Costa Gomes, Margarida F; Rebelo, Luís P N; Canongia Lopes, José N

2010-05-06

Molecular dynamics simulations were used to calculate the density and the cohesive molar internal energy of seventeen different ionic liquids in the liquid phase. The results were correlated with previously reported experimental density and molar refraction data. The link between the dispersive component of the total cohesive energy of the fluid and the corresponding molar refraction was established in an unequivocal way. The results have shown that the two components of the total cohesive energy (dispersive and electrostatic) exhibit strikingly different trends and ratios along different families of ionic liquids, a notion that may help explain their diverse behavior toward different molecular solutes and solvents.

Intra- and intermolecular effects on the Compton profile of the ionic liquid 1,3-dimethylimidazolium chloride

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

Koskelo, J., E-mail: jaakko.koskelo@helsinki.fi; Juurinen, I.; Ruotsalainen, K. O.

2014-12-28

We present a comprehensive simulation study on the solid-liquid phase transition of the ionic liquid 1,3-dimethylimidazolium chloride in terms of the changes in the atomic structure and their effect on the Compton profile. The structures were obtained by using ab initio molecular dynamics simulations. Chosen radial distribution functions of the liquid structure are presented and found generally to be in good agreement with previous ab initio molecular dynamics and neutron scattering studies. The main contributions to the predicted difference Compton profile are found to arise from intermolecular changes in the phase transition. This prediction can be used for interpreting futuremore » experiments.« less

Ion Transport via Structural Relaxations in Polymerized Ionic Liquids

NASA Astrophysics Data System (ADS)

Ganesan, Venkat; Mogurampelly, Santosh

We study the mechanisms underlying ion transport in poly(1-butyl-3-vinylimidazolium-hexafluorophosphate) polymer electrolytes. We consider polymer electrolytes of varying polymerized ionic liquid to ionic liquid (polyIL:IL) ratios and use atomistic molecular dynamics (MD) simulations to probe the dynamical and structural characteristics of the electrolyte. Our results reveal that anion diffusion along polymer backbone occurs primarily viathe formation and breaking of ion-pairs involving threepolymerized cationic monomers of twodifferent polymer chains. Moreover, we observe that the ionic diffusivities exhibit a direct correlation with the structural relaxation times of the ion-pairs and hydrogen bonds (H-bonds). These results provide new insights into the mechanisms underlying ion transport in polymerized ionic liquid electrolytes.

Elucidating the correlation between morphology and ion dynamics in polymerized ionic liquids.

NASA Astrophysics Data System (ADS)

Heres, Maximilian; Cosby, Tyler; Iacob, Ciprian; Runt, James; Benson, Roberto; Liu, Hongjun; Paddison, Stephen; Sangoro, Joshua

Charge transport and dynamics are investigated for a series of poly-ammonium and poly-imidazolium-based polymerized ionic liquids (polyIL) with a common bis(trifluoromethylsulfonyl)imide anion using broadband dielectric spectroscopy and temperature modulated differential scanning calorimetry. A significant enhancement of the Tg independent ionic conductivity is observed for ammonium based polyIL with shorter pendant groups, in comparison to imidazolium based systems. These results emphasize the importance of polymer backbone spacing as well as counter-ion size on ionic conductivity in polymerized ionic liquids. NSF DMR 1508394.

Atomization of liquids in a Pease-Anthony Venturi scrubber. Part I. Jet dynamics.

PubMed

Gonçalves, J A S; Costa, M A M; Henrique, P R; Coury, J R

2003-02-28

Jet dynamics, in particular jet penetration, is an important design parameter affecting the collection efficiency of Venturi scrubbers. A mathematical description of the trajectory, break-up and penetration of liquid jets initially transversal to a subsonic gas stream is presented. Experimental data obtained from a laboratory scale Venturi scrubber, operated with liquid injected into the throat through a single orifice, jet velocities between 6.07 and 15.9 m/s, and throat gas velocities between 58.3 and 74.9 m/s, is presented and used to validate the model.

Fluid Dynamic and Stability Analysis of a Thin Liquid Sheet

NASA Technical Reports Server (NTRS)

McMaster, Matthew S.

1992-01-01

Interest in thin sheet flows has recently been renewed due to their potential application in space radiators. Theoretical and experimental studies of the fluid dynamics and stability of thin liquid sheet flows have been carried out in this thesis. A computer program was developed to determine the cross-sectional shape of the edge cylinder given the cross-sectional area of the edge cylinder. A stability analysis was performed on a non-planer liquid sheet. A study was conducted to determine the effects of air resistance on the sheet.

Dynamic characteristics of electric discharge in liquid under ultrasonic cavitation

NASA Astrophysics Data System (ADS)

Bulychev, N. A.; Kazaryan, M. A.; Averyushkin, A. S.; Kirichenko, M. N.; Zakharyan, Robert; Chernov, A. A.

2018-04-01

The characteristics of electrical discharges in liquid media under the influence of intense ultrasonic vibrations are investigated and the difference in dynamic characteristics of discharges before cavitation and after cavitation begins. The experiments carried out during this work made it possible to establish that in a liquid in an intense ultrasonic field above the cavitation threshold there exists a special form of an electric discharge characterized by volumetric luminescence in the entire space between the electrodes and the current-voltage characteristic inherent in an anomalous glow discharge in a gas.

Thermohydrodynamic analysis of cryogenic liquid turbulent flow fluid film bearings

NASA Technical Reports Server (NTRS)

Andres, Luis San

1993-01-01

A thermohydrodynamic analysis is presented and a computer code developed for prediction of the static and dynamic force response of hydrostatic journal bearings (HJB's), annular seals or damper bearing seals, and fixed arc pad bearings for cryogenic liquid applications. The study includes the most important flow characteristics found in cryogenic fluid film bearings such as flow turbulence, fluid inertia, liquid compressibility and thermal effects. The analysis and computational model devised allow the determination of the flow field in cryogenic fluid film bearings along with the dynamic force coefficients for rotor-bearing stability analysis.

Progression of 3D Protein Structure and Dynamics Measurements

NASA Astrophysics Data System (ADS)

Sato-Tomita, Ayana; Sekiguchi, Hiroshi; Sasaki, Yuji C.

2018-06-01

New measurement methodologies have begun to be proposed with the recent progress in the life sciences. Here, we introduce two new methodologies, X-ray fluorescence holography for protein structural analysis and diffracted X-ray tracking (DXT), to observe the dynamic behaviors of individual single molecules.

A Classical Phase Space Framework For the Description of Supercooled Liquids and an Apparent Universal Viscosity Collapse

NASA Astrophysics Data System (ADS)

Weingartner, Nicholas; Pueblo, Chris; Nogueira, Flavio; Kelton, Kenneth; Nussinov, Zohar

A fundamental understanding of the phenomenology of the metastable supercooled liquid state remains elusive. Two of the most pressing questions in this field are how to describe the temperature dependence of the viscosity, and determine whether or not the dynamical behaviors are universal. To address these questions, we have devised a simple first-principles classical phase space description of supercooled liquids that (along with a complementary quantum approach) predicts a unique functional form for the viscosity which relies on only a single parameter. We tested this form for 45 liquids of all types and fragilities, and have demonstrated that it provides a statistically significant fit to all liquids. Additionally, by scaling the viscosity of all studied liquids using the single parameter, we have observed a complete collapse of the data of all 45 liquids to a single scaling curve over 16 decades, suggesting an underlying universality in the dynamics of supercooled liquids. In this talk I will outline the basic approach of our model, as well as demonstrate the quality of the model performance and collapse of the data.

Studying Dynamic Processes of Nano-sized Objects in Liquid using Scanning Transmission Electron Microscopy.

PubMed

Hermannsdörfer, Justus; de Jonge, Niels

2017-02-05

Samples fully embedded in liquid can be studied at a nanoscale spatial resolution with Scanning Transmission Electron Microscopy (STEM) using a microfluidic chamber assembled in the specimen holder for Transmission Electron Microscopy (TEM) and STEM. The microfluidic system consists of two silicon microchips supporting thin Silicon Nitride (SiN) membrane windows. This article describes the basic steps of sample loading and data acquisition. Most important of all is to ensure that the liquid compartment is correctly assembled, thus providing a thin liquid layer and a vacuum seal. This protocol also includes a number of tests necessary to perform during sample loading in order to ensure correct assembly. Once the sample is loaded in the electron microscope, the liquid thickness needs to be measured. Incorrect assembly may result in a too-thick liquid, while a too-thin liquid may indicate the absence of liquid, such as when a bubble is formed. Finally, the protocol explains how images are taken and how dynamic processes can be studied. A sample containing AuNPs is imaged both in pure water and in saline.

Studying Dynamic Processes of Nano-sized Objects in Liquid using Scanning Transmission Electron Microscopy

PubMed Central

Hermannsdörfer, Justus; de Jonge, Niels

2017-01-01

Samples fully embedded in liquid can be studied at a nanoscale spatial resolution with Scanning Transmission Electron Microscopy (STEM) using a microfluidic chamber assembled in the specimen holder for Transmission Electron Microscopy (TEM) and STEM. The microfluidic system consists of two silicon microchips supporting thin Silicon Nitride (SiN) membrane windows. This article describes the basic steps of sample loading and data acquisition. Most important of all is to ensure that the liquid compartment is correctly assembled, thus providing a thin liquid layer and a vacuum seal. This protocol also includes a number of tests necessary to perform during sample loading in order to ensure correct assembly. Once the sample is loaded in the electron microscope, the liquid thickness needs to be measured. Incorrect assembly may result in a too-thick liquid, while a too-thin liquid may indicate the absence of liquid, such as when a bubble is formed. Finally, the protocol explains how images are taken and how dynamic processes can be studied. A sample containing AuNPs is imaged both in pure water and in saline. PMID:28190028

The dynamical simulation of transient three-dimensional cryogenic liquid sloshing oscillations under low-gravity and microgravity

NASA Astrophysics Data System (ADS)

Chi, Yong Mann

A numerical simulation model has been developed for the dynamical behavior of spacecraft propellant, both during the draining and the closing of the tank outlet at the onset of suction dip affected by the asymmetric combined gravity gradient and gravity jitter accelerations. In particular the effect of the surface tension of the fluids in the partially filled dewar (applicable to the Gravity Probe-B spacecraft dewar tank and fuel tanks for a liquid rocket) with rotation has been simulated and investigated. Two different cases of accelerations, one with gravity jitter dominated and the other equally weighted between gravity gradient and gravity jitter accelerations, are studied. In the development of this numerical simulation model, the NASA-VOF3D has been used as a supplement to the numerical program of this dissertation. The NASA-VOF3D code has been used for performing the three-dimensional incompressible flows with free surface. This is also used for controlling liquid sloshing inside the tank when the spacecraft is orbiting. To keep track of the location of the liquid, the fractional volume of fluid (VOF) technique was used. The VOF is based on the indicator function of the region occupied by the liquid with an Eulerian approach to solve the free surface phenomena between liquid and gas phases. For the calculation of surface tension force, the VOF model is also used. The newly developed simulation model is used to investigate the characteristics of liquid hydrogen draining in terms of the residual amount of trapped liquid at the onset of the suction dip and residual liquid volume at the time the dip of the liquid-vapor interface formed. This investigation simulates the characteristics of liquid oscillations due to liquid container outlet shut-off at the onset of suction dip. These phenomena checked how these mechanisms affected the excitation of slosh waves during the course of liquid draining and after shut-off tank outlet. In the present study, the dynamical evolution of sloshing dynamics excited by fluid stress forces, fluid stress moments, and the arm of fluid moment exerted on the dewar container, is considered. This excitation was driven by the combined gravity gradient and gravity jitter acceleration inside the tank during the draining process and closing the tank outlet. The time evolution of the liquid-vapor interface profiles and the bubble mass center fluctuation, as well as liquid mass center and fluctuations of angular momentum caused by slosh wave excitations with 0.1 rpm in a reduced gravity, are also investigated and simulated. Force, angular momentum, and torque vector time histories and Power Spectral Density (PSD) are also plotted and discussed. The results of this investigation may be applied to determine the magnitude and nature of control forces and torques needed to minimize influence of slosh on the dynamics of liquid fueled vehicles in near earth orbit. Results show that induced fluid forces (or angular momentum) exerted on the container wall along x and y-axes, which are non-existent at the beginning, are introduced by the slosh waves excited by asymmetric gravity gradient and the gravity jitter acceleration.

Practical approaches to the ESI-MS analysis of catalytic reactions.

PubMed

Yunker, Lars P E; Stoddard, Rhonda L; McIndoe, J Scott

2014-01-01

Electrospray ionization mass spectrometry (ESI-MS) is a soft ionization technique commonly coupled with liquid or gas chromatography for the identification of compounds in a one-time view of a mixture (for example, the resulting mixture generated by a synthesis). Over the past decade, Scott McIndoe and his research group at the University of Victoria have developed various methodologies to enhance the ability of ESI-MS to continuously monitor catalytic reactions as they proceed. The power, sensitivity and large dynamic range of ESI-MS have allowed for the refinement of several homogenous catalytic mechanisms and could potentially be applied to a wide range of reactions (catalytic or otherwise) for the determination of their mechanistic pathways. In this special feature article, some of the key challenges encountered and the adaptations employed to counter them are briefly reviewed. Copyright © 2014 John Wiley & Sons, Ltd.

Numerical Investigation of Vertical Plunging Jet Using a Hybrid Multifluid–VOF Multiphase CFD Solver

DOE PAGES

Shonibare, Olabanji Y.; Wardle, Kent E.

2015-06-28

A novel hybrid multiphase flow solver has been used to conduct simulations of a vertical plunging liquid jet. This solver combines a multifluid methodology with selective interface sharpening to enable simulation of both the initial jet impingement and the long-time entrained bubble plume phenomena. Models are implemented for variable bubble size capturing and dynamic switching of interface sharpened regions to capture transitions between the initially fully segregated flow types into the dispersed bubbly flow regime. It was found that the solver was able to capture the salient features of the flow phenomena under study and areas for quantitative improvement havemore » been explored and identified. In particular, a population balance approach is employed and detailed calibration of the underlying models with experimental data is required to enable quantitative prediction of bubble size and distribution to capture the transition between segregated and dispersed flow types with greater fidelity.« less

Process optimization for microcystin-LR degradation by Response Surface Methodology and mechanism analysis in gas-liquid hybrid discharge system.

PubMed

Zhang, Yi; Wei, Hanyu; Xin, Qing; Wang, Mingang; Wang, Qi; Wang, Qiang; Cong, Yanqing

2016-12-01

A gas-liquid hybrid discharge system was applied to microcystin-LR (MC-LR) degradation. MC-LR degradation was completed after 1 min under a pulsed high voltage of 16 kV, gas-liquid interface gap of 10 mm and oxygen flow rate of 160 L/h. The Box-Behnken Design was proposed in Response Surface Methodology to evaluate the influence of pulsed high voltage, electrode distance and oxygen flow rate on MC-LR removal efficiency. Multiple regression analysis, focused on multivariable factors, was employed and a reduced cubic model was developed. The ANOVA analysis shows that the model is significant and the model prediction on MC-LR removal was also validated with experimental data. The optimum conditions for the process are obtained at pulsed voltage of 16 kV, gas-liquid interface gap of 10 mm and oxygen flow rate of 120 L/h with ta removal efficiency of MC-LR of 96.6%. The addition of catalysts (TiO 2 or Fe 2+ ) in the gas-liquid hybrid discharge system was found to enhance the removal of MC-LR. The intermediates of MC-LR degradation were analyzed by liquid chromatography/mass spectrometry. The degradation pathway proposed envisaged the oxidation of hydroxyl radicals and ozone, and attack of high-energy electrons on the unsaturated double bonds of Adda and Mdha, with MC-LR finally decomposing into small molecular products. Copyright © 2016 Elsevier Ltd. All rights reserved.

Monitoring the contents of six steroidal and phenolic endocrine disrupting chemicals in chicken, fish and aquaculture pond water samples using pre-column derivatization and dispersive liquid-liquid microextraction with the aid of experimental design methodology.

PubMed

Wu, Hongliang; Li, Guoliang; Liu, Shucheng; Hu, Na; Geng, Dandan; Chen, Guang; Sun, Zhiwei; Zhao, Xianen; Xia, Lian; You, Jinmao

2016-02-01

This research established a sensitive and efficient pre-column derivatization HPLC method based on dispersive liquid-liquid microextraction (DLLME) for the simultaneous determination of six steroidal and phenolic endocrine disrupting chemicals (EDCs). In this study, EDCs were firstly labeled by the derivatization reagent 2-(11H-benzo[a]carbazol-11-yl) ethyl carbonochloridate (BCEC-Cl) and then extracted by DLLME. The response surface methodology was employed to investigate the key parameters of pre-column derivatization and DLLME. Under the optimal conditions, a good linear relationship between the peak area and the concentration of analytes was observed with correlation coefficients of >0.9991. Limits of detection for all EDCs derivatives were achieved within the range of 0.02-0.07 μg L(-1). The proposed method has the advantages of simple operation, low consumption of organic solvent, saving time, low output limit and good selectivity. When applied to several food and water samples analysis, it demonstrated good applicability for the determination of EDCs. Copyright © 2015 Elsevier Ltd. All rights reserved.

Replica-exchange molecular dynamics simulations of cellulose solvated in water and in the ionic liquid 1-butyl-3-methylimidazolium chloride

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

Mostofian, Barmak; Cheng, Xiaolin; Smith, Jeremy C.

2014-09-02

Ionic liquids have become a popular solvent for cellulose pretreatment in biorefineries due to their efficiency in dissolution and their reusability. Understanding the interactions between cations, anions, and cellulose is key to the development of better solvents and the improvement of pretreatment conditions. While previous studies described the interactions between ionic liquids and cellulose fibers, shedding light on the initial stages of the cellulose dissolution process, we study the end state of that process by exploring the structure and dynamics of a single cellulose decamer solvated in 1-butyl-3-methyl-imidazolium chloride (BmimCl) and in water using replica-exchange molecular dynamics. In both solvents,more » global structural features of the cellulose chain are similar. However, analyses of local structural properties show that cellulose explores greater conformational variability in the ionic liquid than in water. For instance, in BmimCl the cellulose intramolecular hydrogen bond O3H'••• O5 is disrupted more often resulting in greater flexibility of the solute. Our results indicate that the cellulose chain is more dynamic in BmimCl than in water, which may play a role in the favorable dissolution of cellulose in the ionic liquid. Here, the calculation of the configurational entropy of the cellulose decamer confirms its higher conformational flexibility in BmimCl than in water at elevated temperatures.« less

NMR Study of Ion Dynamics and Charge Storage in Ionic Liquid Supercapacitors

PubMed Central

2015-01-01

Ionic liquids are emerging as promising new electrolytes for supercapacitors. While their higher operating voltages allow the storage of more energy than organic electrolytes, they cannot currently compete in terms of power performance. More fundamental studies of the mechanism and dynamics of charge storage are required to facilitate the development and application of these materials. Here we demonstrate the application of nuclear magnetic resonance spectroscopy to study the structure and dynamics of ionic liquids confined in porous carbon electrodes. The measurements reveal that ionic liquids spontaneously wet the carbon micropores in the absence of any applied potential and that on application of a potential supercapacitor charging takes place by adsorption of counterions and desorption of co-ions from the pores. We find that adsorption and desorption of anions surprisingly plays a more dominant role than that of the cations. Having elucidated the charging mechanism, we go on to study the factors that affect the rate of ionic diffusion in the carbon micropores in an effort to understand supercapacitor charging dynamics. We show that the line shape of the resonance arising from adsorbed ions is a sensitive probe of their effective diffusion rate, which is found to depend on the ionic liquid studied, as well as the presence of any solvent additives. Taken as whole, our NMR measurements allow us to rationalize the power performances of different electrolytes in supercapacitors. PMID:25973552

Ab-initio molecular dynamics simulations of liquid Hg-Pb alloys

NASA Astrophysics Data System (ADS)

Sharma, Nalini; Thakur, Anil; Ahluwalia, P. K.

2014-04-01

Ab-initio molecular dynamics simulations are performed to study the structural properties of liquid Hg-Pb alloys. The interatomic interactions are described by ab-initio pseudopotentials given by Troullier and Martins. Three liquid Hg-Pb mixtures (Hg30Pb70, Hg50Pb50 and Hg90Pb10) at 600K are considered. The radial distribution function g(r) and structure factor S(q) of considered alloys are compared with respective experimental results for liquid Hg (l-Hg) and lead (l-Pb). The radial distribution function g(r) shows the presence of short range order in the systems considered. Smooth curves of Bhatia-Thornton partial structure factors factor shows the presence of liquid state in the considered three alloys. Among the all considered alloys, Hg50Pb50 alloy shows presence of more chemical ordering and presence of hetero-coordination.

Terraced spreading of simple liquids on solid surfaces

NASA Technical Reports Server (NTRS)

Yang, Ju-Xing; Koplik, Joel; Banavar, Jayanth R.

1992-01-01

We have studied the spreading of liquid drops on a solid surface by molecular-dynamics simulations of coexisting three-phase Lennard-Jones systems of liquid, vapor, and solid. We consider both spherically symmetric atoms and diatomic molecules, and a range of interaction strengths. As the attraction between liquid and solid increases we observe a smooth transition in spreading regimes, from partial to complete to terraced wetting. In the terraced case, where distinct monomolecular layers spread with different velocities, the layers are ordered but not solid, with substantial molecular diffusion both within and between layers. The quantitative behavior resembles recent experimental findings, but the detailed dynamics differ. In particular, the layers exhibit an unusual spreading law, where their radii vary in time as R-squared approximately equal to log10t, which disagrees with experiments on polymeric liquids as well as recent calculations.

Lagrangian formulation and symmetrical description of liquid dynamics.

PubMed

Trachenko, K

2017-12-01

Theoretical description of liquids has been primarily based on the hydrodynamic approach and its generalization to the solid-like regime. We show that the same liquid properties can be derived starting from solid-like equations and generalizing them to account for the hydrodynamic flow. Both approaches predict propagating shear waves with the notable gap in k-space. This gives an important symmetry of liquids regarding their description. We subsequently construct a two-field Lagrangian of liquid dynamics where the dissipative hydrodynamic and solid-like terms are treated on equal footing. The Lagrangian predicts two gapped waves propagating in opposite space-time directions. The dissipative and mass terms compete by promoting gaps in k-space and energy, respectively. When bare mass is close to the field hopping frequency, both gaps close and the dissipative term annihilates the bare mass.

Organization out of disorder: liquid-liquid phase separation in plants.

PubMed

Cuevas-Velazquez, Cesar L; Dinneny, José R

2018-05-30

Membraneless compartments are formed from the dynamic physical association of proteins and RNAs through liquid-liquid phase separation, and have recently emerged as an exciting new mechanism to explain the dynamic organization of biochemical processes in the cell. In this review, we provide an overview of the current knowledge of the process of phase separation in plants and other eukaryotes. We discuss specific examples of liquid-like membraneless compartments found in green plants, their composition, and the intriguing prevalence of proteins with intrinsically disordered domains. Finally, we speculate on the function of disordered proteins in regulating the formation of membraneless compartments and how their conformational flexibility may be important for molecular memory and for sensing perturbations in the physicochemical environment of the cell, particularly important processes in sessile organisms. Copyright © 2018 The Authors. Published by Elsevier Ltd.. All rights reserved.

Lagrangian formulation and symmetrical description of liquid dynamics

NASA Astrophysics Data System (ADS)

Trachenko, K.

2017-12-01

Theoretical description of liquids has been primarily based on the hydrodynamic approach and its generalization to the solid-like regime. We show that the same liquid properties can be derived starting from solid-like equations and generalizing them to account for the hydrodynamic flow. Both approaches predict propagating shear waves with the notable gap in k -space. This gives an important symmetry of liquids regarding their description. We subsequently construct a two-field Lagrangian of liquid dynamics where the dissipative hydrodynamic and solid-like terms are treated on equal footing. The Lagrangian predicts two gapped waves propagating in opposite space-time directions. The dissipative and mass terms compete by promoting gaps in k -space and energy, respectively. When bare mass is close to the field hopping frequency, both gaps close and the dissipative term annihilates the bare mass.

Bio-inspired multistructured conical copper wires for highly efficient liquid manipulation.

PubMed

Wang, Qianbin; Meng, Qingan; Chen, Ming; Liu, Huan; Jiang, Lei

2014-09-23

Animal hairs are typical structured conical fibers ubiquitous in natural system that enable the manipulation of low viscosity liquid in a well-controlled manner, which serves as the fundamental structure in Chinese brush for ink delivery in a controllable manner. Here, drawing inspiration from these structure, we developed a dynamic electrochemical method that enables fabricating the anisotropic multiscale structured conical copper wire (SCCW) with controllable conicity and surface morphology. The as-prepared SCCW exhibits a unique ability for manipulating liquid with significantly high efficiency, and over 428 times greater than its own volume of liquid could be therefore operated. We propose that the boundary condition of the dynamic liquid balance behavior on conical fibers, namely, steady holding of liquid droplet at the tip region of the SCCW, makes it an excellent fibrous medium to manipulate liquid. Moreover, we demonstrate that the titling angle of the SCCW can also affect its efficiency of liquid manipulation by virtue of its mechanical rigidity, which is hardly realized by flexible natural hairs. We envision that the bio-inspired SCCW could give inspiration in designing materials and devices to manipulate liquid in a more controllable way and with high efficiency.

Designing Liquid Rocket Engine Injectors for Performance, Stability, and Cost

NASA Technical Reports Server (NTRS)

Westra, Douglas G.; West, Jeffrey S.

2014-01-01

NASA is developing the Space Launch System (SLS) for crewed exploration missions beyond low Earth orbit. Marshall Space Flight Center (MSFC) is designing rocket engines for the SLS Advanced Booster (AB) concepts being developed to replace the Shuttle-derived solid rocket boosters. One AB concept uses large, Rocket-Propellant (RP)-fueled engines that pose significant design challenges. The injectors for these engines require high performance and stable operation while still meeting aggressive cost reduction goals for access to space. Historically, combustion stability problems have been a critical issue for such injector designs. Traditional, empirical injector design tools and methodologies, however, lack the ability to reliably predict complex injector dynamics that often lead to combustion stability. Reliance on these tools alone would likely result in an unaffordable test-fail-fix cycle for injector development. Recently at MSFC, a massively parallel computational fluid dynamics (CFD) program was successfully applied in the SLS AB injector design process. High-fidelity reacting flow simulations were conducted for both single-element and seven-element representations of the full-scale injector. Data from the CFD simulations was then used to significantly augment and improve the empirical design tools, resulting in a high-performance, stable injector design.

Extension of Miles Equation for Ring Baffle Damping Predictions to Small Slosh Amplitudes and Large Baffle Widths

NASA Technical Reports Server (NTRS)

West, Jeff; Yang, H. Q.; Brodnick, Jacob; Sansone, Marco; Westra, Douglas

2016-01-01

The Miles equation has long been used to predict slosh damping in liquid propellant tanks due to ring baffles. The original work by Miles identifies defined limits to its range of application. Recent evaluations of the Space Launch System identified that the Core Stage baffle designs resulted in violating the limits of the application of the Miles equation. This paper describes the work conducted by NASA/MSFC to develop methods to predict slosh damping from ring baffles for conditions for which Miles equation is not applicable. For asymptotically small slosh amplitudes or conversely large baffle widths, an asymptotic expression for slosh damping was developed and calibrated using historical experimental sub-scale slosh damping data. For the parameter space that lies between region of applicability of the asymptotic expression and the Miles equation, Computational Fluid Dynamics simulations of slosh damping were used to develop an expression for slosh damping. The combined multi-regime slosh prediction methodology is shown to be smooth at regime boundaries and consistent with both sub-scale experimental slosh damping data and the results of validated Computational Fluid Dynamics predictions of slosh damping due to ring baffles.

Microphysics of liquid complex plasmas in equilibrium and non-equilibrium systems

NASA Astrophysics Data System (ADS)

Piel, Alexander; Block, Dietmar; Melzer, André; Mulsow, Matthias; Schablinski, Jan; Schella, André; Wieben, Frank; Wilms, Jochen

2018-05-01

The dynamic evolution of the microscopic structure of solid and liquid phases of complex plasmas is studied experimentally and by means of molecular dynamics (MD) simulations. In small finite systems, the cooperative motion can be described in terms of discrete modes. These modes are studied with different experimental approaches. Using diffuse scattered laser light, applying laser tweezer forces to individual particles, and periodic laser pulses, the excitation of modes is investigated. The instantaneous normal mode analysis of experimental data from two-dimensional liquid clusters gives access to the local dynamics of the liquid phase. Our investigations shed light on the role of compressional and shear modes as well as the determination of diffusion constants and melting temperatures in finite systems. Special attention is paid to hydrodynamic situations with a stationary inhomogeneous dust flow. MD simulations allow to study the collective motion in the shell of nearest neighbors, which can be linked to smooth and sudden changes of the macroscopic flow. Finally, the observed micro-motion in all situations above allows to shed light on the preference of shear-like over compressional motion in terms of a minimized potential energy and a dynamic incompressibility.

Quantum-state-resolved CO2 scattering dynamics at the gas-liquid interface: dependence on incident angle.

PubMed

Perkins, Bradford G; Nesbitt, David J

2007-08-09

Energy transfer dynamics at the gas-liquid interface have been probed with a supersonic molecular beam of CO2 and a clean perfluorinated-liquid surface in vacuum. High-resolution infrared spectroscopy measures both the rovibrational state populations and the translational distributions for the scattered CO2 flux. The present study investigates collision dynamics as a function of incident angle (thetainc = 0 degrees, 30 degrees, 45 degrees, and 60 degrees), where column-integrated quantum state populations are detected along the specular-scattering direction (i.e., thetascat approximately thetainc). Internal state rovibrational and Doppler translational distributions in the scattered CO2 yield clear evidence for nonstatistical behavior, providing quantum-state-resolved support for microscopic branching of the gas-liquid collision dynamics into multiple channels. Specifically, the data are remarkably well described by a two-temperature model, which can be associated with both a trapping desorption (TD) component emerging at the surface temperature (Trot approximately TS) and an impulsive scattering (IS) component appearing at hyperthermal energies (Trot > TS). The branching ratio between the TD and IS channels is found to depend strongly on thetainc, with the IS component growing dramatically with increasingly steeper angle of incidence.

Efficient measurement of point-to-set correlations and overlap fluctuations in glass-forming liquids

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

Berthier, Ludovic; Charbonneau, Patrick; Department of Physics, Duke University, Durham, North Carolina 27708

Cavity point-to-set correlations are real-space tools to detect the roughening of the free-energy landscape that accompanies the dynamical slowdown of glass-forming liquids. Measuring these correlations in model glass formers remains, however, a major computational challenge. Here, we develop a general parallel-tempering method that provides orders-of-magnitude improvement for sampling and equilibrating configurations within cavities. We apply this improved scheme to the canonical Kob-Andersen binary Lennard-Jones model for temperatures down to the mode-coupling theory crossover. Most significant improvements are noted for small cavities, which have thus far been the most difficult to study. This methodological advance also enables us to study amore » broader range of physical observables associated with thermodynamic fluctuations. We measure the probability distribution of overlap fluctuations in cavities, which displays a non-trivial temperature evolution. The corresponding overlap susceptibility is found to provide a robust quantitative estimate of the point-to-set length scale requiring no fitting. By resolving spatial fluctuations of the overlap in the cavity, we also obtain quantitative information about the geometry of overlap fluctuations. We can thus examine in detail how the penetration length as well as its fluctuations evolve with temperature and cavity size.« less

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

Sena, Elisa T.; McComiskey, Allison; Feingold, Graham

Empirical estimates of the microphysical response of cloud droplet size distribution to aerosol perturbations are commonly used to constrain aerosol–cloud interactions in climate models. Instead of empirical microphysical estimates, here macroscopic variables are analyzed to address the influence of aerosol particles and meteorological descriptors on instantaneous cloud albedo and the radiative effect of shallow liquid water clouds. Long-term ground-based measurements from the Atmospheric Radiation Measurement (ARM) program over the Southern Great Plains are used. A broad statistical analysis was performed on 14 years of coincident measurements of low clouds, aerosol, and meteorological properties. Here two cases representing conflicting results regardingmore » the relationship between the aerosol and the cloud radiative effect were selected and studied in greater detail. Microphysical estimates are shown to be very uncertain and to depend strongly on the methodology, retrieval technique and averaging scale. For this continental site, the results indicate that the influence of the aerosol on the shallow cloud radiative effect and albedo is weak and that macroscopic cloud properties and dynamics play a much larger role in determining the instantaneous cloud radiative effect compared to microphysical effects. On a daily basis, aerosol shows no correlation with cloud radiative properties (correlation = -0.01 ± 0.03), whereas the liquid water path shows a clear signal (correlation = 0.56 ± 0.02).« less

Molecular dynamics study of response of liquid N,N-dimethylformamide to externally applied electric field using a polarizable force field

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

Gao, Weimin; Niu, Haitao; Lin, Tong

2014-01-28

The behavior of Liquid N,N-dimethylformamide subjected to a wide range of externally applied electric fields (from 0.001 V/nm to 1 V/nm) has been investigated through molecular dynamics simulation. To approach the objective the AMOEBA polarizable force field was extended to include the interaction of the external electric field with atomic partial charges and the contribution to the atomic polarization. The simulation results were evaluated with quantum mechanical calculations. The results from the present force field for the liquid at normal conditions were compared with the experimental and molecular dynamics results with non-polarizable and other polarizable force fields. The uniform externalmore » electric fields of higher than 0.01 V/nm have a significant effect on the structure of the liquid, which exhibits a variation in numerous properties, including molecular polarization, local cluster structure, rotation, alignment, energetics, and bulk thermodynamic and structural properties.« less

Translational, rotational and vibrational relaxation dynamics of a solute molecule in a non-interacting solvent.

PubMed

Grubb, Michael P; Coulter, Philip M; Marroux, Hugo J B; Hornung, Balazs; McMullen, Ryan S; Orr-Ewing, Andrew J; Ashfold, Michael N R

2016-11-01

Spectroscopically observing the translational and rotational motion of solute molecules in liquid solutions is typically impeded by their interactions with the solvent, which conceal spectral detail through linewidth broadening. Here we show that unique insights into solute dynamics can be made with perfluorinated solvents, which interact weakly with solutes and provide a simplified liquid environment that helps to bridge the gap in our understanding of gas- and liquid-phase dynamics. Specifically, we show that in such solvents, the translational and rotational cooling of an energetic CN radical can be observed directly using ultrafast transient absorption spectroscopy. We observe that translational-energy dissipation within these liquids can be modelled through a series of classic collisions, whereas classically simulated rotational-energy dissipation is shown to be distinctly faster than experimentally measured. We also observe the onset of rotational hindering from nearby solvent molecules, which arises as the average rotational energy of the solute falls below the effective barrier to rotation induced by the solvent.

Coalescence of a Drop inside another Drop

NASA Astrophysics Data System (ADS)

Mugundhan, Vivek; Jian, Zhen; Yang, Fan; Li, Erqiang; Thoroddsen, Sigurdur

2016-11-01

Coalescence dynamics of a pendent drop sitting inside another drop, has been studied experimentally and in numerical simulations. Using an in-house fabricated composite micro-nozzle, a smaller salt-water drop is introduced inside a larger oil drop which is pendent in a tank containing the same liquid as the inner drop. On touching the surface of outer drop, the inner drop coalesces with the surrounding liquid forming a vortex ring, which grows in time to form a mushroom-like structure. The initial dynamics at the first bridge opening up is quantified using Particle Image Velocimetry (PIV), while matching the refractive index of the two liquids. The phenomenon is also numerically simulated using the open-source code Gerris. The problem is fully governed by two non-dimensional parameters: the Ohnesorge number and the diameter ratios of the two drops. The validated numerical model is used to better understand the dynamics of the phenomenon. In some cases a coalescence cascade is observed with liquid draining intermittently and the inner drop reducing in size.

A novel high-throughput method for supported liquid extraction of retinol and alpha-tocopherol from human serum and simultaneous quantitation by liquid chromatography tandem mass spectrometry.

PubMed

Hinchliffe, Edward; Rudge, James; Reed, Paul

2016-07-01

Measurement of vitamin A (retinol) and E (alpha-tocopherol) in UK clinical laboratories is currently performed exclusively by high-performance liquid chromatography with ultraviolet detection. We investigated whether retinol and alpha-tocopherol could be measured simultaneously by liquid chromatography tandem mass spectrometry. Serum samples (100 μL) were extracted using Isolute + Supported Liquid Extraction plates. Chromatography was performed on a Phenomenex Kinetex Biphenyl 2.6 μm, 50 × 2.1 mm column, and liquid chromatography tandem mass spectrometry on a Waters Acquity TQD. Injection-to-injection time was 4.3 min. The assay was validated according to published guidelines. Patient samples were used to compare liquid chromatography tandem mass spectrometry and high-performance liquid chromatography with ultraviolet detection methods. For retinol and alpha-tocopherol, respectively, the assay was linear up to 6.0 and 80.0 μmol/L, and lower limit of quantification was 0.07 and 0.26 μmol/L. Intra and interassay imprecision were within desirable analytical specifications. Analysis of quality control material aligned to NIST SRM 968e, and relative spiked recovery from human serum, both yielded results within 15% of target values. Method comparison with high-performance liquid chromatography with ultraviolet detection methodology demonstrated a negative bias for retinol and alpha-tocopherol by the liquid chromatography tandem mass spectrometry method. Analysis of United Kingdom National External Quality Assurance Scheme samples yielded mean bias from the target value of +3.0% for retinol and -11.2% for alpha-tocopherol. We have developed a novel, high-throughput method for extraction of retinol and alpha-tocopherol from human serum followed by simultaneous quantitation by liquid chromatography tandem mass spectrometry. The method offers a rapid, sensitive, specific and cost-effective alternative to high-performance liquid chromatography with ultraviolet detection methodology, and is suitable for routine clinical monitoring of patients predisposed to fat-soluble vitamin malabsorption. © The Author(s) 2015.

Design of Energetic Ionic Liquids (Preprint)

DTIC Science & Technology

2008-05-07

mesoscale-level simulations of bulk ionic liquids based upon multiscale coarse graining techniques. 15. SUBJECT TERMS 16. SECURITY...simulations utilizing polarizable force fields, and mesoscale-level simulations of bulk ionic liquids based upon multiscale coarse graining...Simulations of the Energetic Ionic Liquid 1-hydroxyethyl-4-amino-1, 2, 4- triazolium Nitrate (HEATN): Molecular dynamics (MD) simulations have been

Effects of surface wettability and liquid viscosity on the dynamic wetting of individual drops.

PubMed

Chen, Longquan; Bonaccurso, Elmar

2014-08-01

In this paper, we experimentally investigated the dynamic spreading of liquid drops on solid surfaces. Drop of glycerol water mixtures and pure water that have comparable surface tensions (62.3-72.8 mN/m) but different viscosities (1.0-60.1 cP) were used. The size of the drops was 0.5-1.2 mm. Solid surfaces with different lyophilic and lyophobic coatings (equilibrium contact angle θ(eq) of 0°-112°) were used to study the effect of surface wettability. We show that surface wettability and liquid viscosity influence wetting dynamics and affect either the coefficient or the exponent of the power law that describes the growth of the wetting radius. In the early inertial wetting regime, the coefficient of the wetting power law increases with surface wettability but decreases with liquid viscosity. In contrast, the exponent of the power law does only depend on surface wettability as also reported in literature. It was further found that surface wettability does not affect the duration of inertial wetting, whereas the viscosity of the liquid does. For low viscosity liquids, the duration of inertial wetting corresponds to the time of capillary wave propagation, which can be determined by Lamb's drop oscillation model for inviscid liquids. For relatively high viscosity liquids, the inertial wetting time increases with liquid viscosity, which may due to the viscous damping of the surface capillary waves. Furthermore, we observed a viscous wetting regime only on surfaces with an equilibrium contact angle θ(eq) smaller than a critical angle θ(c) depending on viscosity. A scaling analysis based on Navier-Stokes equations is presented at the end, and the predicted θ(c) matches with experimental observations without any additional fitting parameters.

Structural properties of Y2O3–Al2O3 liquids and glasses: An overview

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

Wilding, Martin C.; Wilson, Mark; McMillan, Paul F.

2015-01-01

Liquids in the system Y2O3- Al2O3 have been the subject of considerable study because of the reported occurrence of a first-order density and entropy-driven liquid-liquid phase transition (LLPT) in the supercooled liquid state. The observations have become controversial because of the presence of crystalline material that can be formed simultaneously and that can mask the nucleation and growth of the lower density liquid. The previous work is summarized here along with arguments for and against the different viewpoints. Also two studies have been undertaken to investigate the LLPT in this refractory system with emphasis on determining the structure of unequivocallymore » amorphous materials. These include the in situ high energy X-ray diffraction (HEXRD) of supercooled Y2O3 - Al2O3 liquids and the low frequency vibrational dynamics of recovered glasses. Manybody molecular dynamics simulations are also used to interpret the results of both studies. The HEXRD measurements, combined with aerodynamic levitation and rapid data acquisition techniques, show that for the 20 mol% Y2O3 (i.e. AlY20) liquid there is a shift in the position of the first peak in the diffraction pattern over a narrow temperature range (2100-1800 K) prior to crystallization. Microbeam Raman spectroscopy measurements made on AlY20 glasses clearly show contrasting spectra in the low frequency part of the spectrum for low(LDA) and high-density (HDA) glassy regions. The molecular dynamics simulations identify contrasting coordination environments around oxygen anions for the high- (HDL) and low-density (LDL) liquids. (C) 2014 Elsevier B.V. All rights reserved.« less

Structural properties of Y 2O 3–Al 2O 3 liquids and glasses: An overview

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

Wilding, Martin C.; Wilson, Mark; McMillan, Paul F.

2015-01-01

Liquids in the system Y 2O 3–Al 2O 3 have been the subject of considerable study because of the reported occurrence of a first-order density and entropy-driven liquid-liquid phase transition (LLPT) in the supercooled liquid state. The observations have become controversial because of the presence of crystalline material that can be formed simultaneously and that can mask the nucleation and growth of the lower density liquid. The previous work is summarized here along with arguments for and against the different viewpoints. Also two studies have been undertaken to investigate the LLPT in this refractory system with emphasis on determining themore » structure of unequivocally amorphous materials. These include the in situ high energy X-ray diffraction (HEXRD) of supercooled Y 2O 3–Al 2O 3 liquids and the low frequency vibrational dynamics of recovered glasses. Manybody molecular dynamics simulations are also used to interpret the results of both studies. The HEXRD measurements, combined with aerodynamic levitation and rapid data acquisition techniques, show that for the 20 mol% Y 2O 3 (i.e. AlY20) liquid there is a shift in the position of the first peak in the diffraction pattern over a narrow temperature range (2100-1800 K) prior to crystallization. Microbeam Raman spectroscopy measurements made on AlY20 glasses clearly show contrasting spectra in the low frequency part of the spectrum for low(LDA) and high-density (HDA) glassy regions. The molecular dynamics simulations identify contrasting coordination environments around oxygen anions for the high- (HDL) and low-density (LDL) liquids. (C) 2014 Elsevier B.V. All rights reserved.« less

LiquidLib: A comprehensive toolbox for analyzing classical and ab initio molecular dynamics simulations of liquids and liquid-like matter with applications to neutron scattering experiments

NASA Astrophysics Data System (ADS)

Walter, Nathan P.; Jaiswal, Abhishek; Cai, Zhikun; Zhang, Yang

2018-07-01

Neutron scattering is a powerful experimental technique for characterizing the structure and dynamics of materials on the atomic or molecular scale. However, the interpretation of experimental data from neutron scattering is oftentimes not trivial, partly because scattering methods probe ensemble-averaged information in the reciprocal space. Therefore, computer simulations, such as classical and ab initio molecular dynamics, are frequently used to unravel the time-dependent atomistic configurations that can reproduce the scattering patterns and thus assist in the understanding of the microscopic origin of certain properties of materials. LiquidLib is a post-processing package for analyzing the trajectory of atomistic simulations of liquids and liquid-like matter with application to neutron scattering experiments. From an atomistic simulation, LiquidLib provides the computation of various statistical quantities including the pair distribution function, the weighted and unweighted structure factors, the mean squared displacement, the non-Gaussian parameter, the four-point correlation function, the velocity auto correlation function, the self and collective van Hove correlation functions, the self and collective intermediate scattering functions, and the bond orientational order parameter. LiquidLib analyzes atomistic trajectories generated from packages such as LAMMPS, GROMACS, and VASP. It also offers an extendable platform to conveniently integrate new quantities into the library and integrate simulation trajectories of other file formats for analysis. Weighting the quantities by element-specific neutron-scattering lengths provides results directly comparable to neutron scattering measurements. Lastly, LiquidLib is independent of dimensionality, which allows analysis of trajectories in two, three, and higher dimensions. The code is beginning to find worldwide use.

Verification of nonlinear dynamic structural test results by combined image processing and acoustic analysis

NASA Astrophysics Data System (ADS)

Tene, Yair; Tene, Noam; Tene, G.

1993-08-01

An interactive data fusion methodology of video, audio, and nonlinear structural dynamic analysis for potential application in forensic engineering is presented. The methodology was developed and successfully demonstrated in the analysis of heavy transportable bridge collapse during preparation for testing. Multiple bridge elements failures were identified after the collapse, including fracture, cracks and rupture of high performance structural materials. Videotape recording by hand held camcorder was the only source of information about the collapse sequence. The interactive data fusion methodology resulted in extracting relevant information form the videotape and from dynamic nonlinear structural analysis, leading to full account of the sequence of events during the bridge collapse.

Shuttle payload bay dynamic environments: Summary and conclusion report for STS flights 1-5 and 9

NASA Technical Reports Server (NTRS)

Oconnell, M.; Garba, J.; Kern, D.

1984-01-01

The vibration, acoustic and low frequency loads data from the first 5 shuttle flights are presented. The engineering analysis of that data is also presented. Vibroacoustic data from STS-9 are also presented because they represent the only data taken on a large payload. Payload dynamic environment predictions developed by the participation of various NASA and industrial centers are presented along with a comparison of analytical loads methodology predictions with flight data, including a brief description of the methodologies employed in developing those predictions for payloads. The review of prediction methodologies illustrates how different centers have approached the problems of developing shuttle dynamic environmental predictions and criteria. Ongoing research activities related to the shuttle dynamic environments are also described. Analytical software recently developed for the prediction of payload acoustic and vibration environments are also described.

Structure and thermal properties of salicylate-based-protic ionic liquids as new heat storage media. COSMO-RS structure characterization and modeling of heat capacities.

PubMed

Jacquemin, Johan; Feder-Kubis, Joanna; Zorębski, Michał; Grzybowska, Katarzyna; Chorążewski, Mirosław; Hensel-Bielówka, Stella; Zorębski, Edward; Paluch, Marian; Dzida, Marzena

2014-02-28

During this research, we present a study on the thermal properties, such as the melting, cold crystallization, and glass transition temperatures as well as heat capacities from 293.15 K to 323.15 K of nine in-house synthesized protic ionic liquids based on the 3-(alkoxymethyl)-1H-imidazol-3-ium salicylate ([H-Im-C1OC(n)][Sal]) with n = 3-11. The 3D structures, surface charge distributions and COSMO volumes of all investigated ions are obtained by combining DFT calculations and the COSMO-RS methodology. The heat capacity data sets as a function of temperature of the 3-(alkoxymethyl)-1H-imidazol-3-ium salicylate are then predicted using the methodology originally proposed in the case of ionic liquids by Ge et al. 3-(Alkoxymethyl)-1H-imidazol-3-ium salicylate based ionic liquids present specific heat capacities higher in many cases than other ionic liquids that make them suitable as heat storage media and in heat transfer processes. It was found experimentally that the heat capacity increases linearly with increasing alkyl chain length of the alkoxymethyl group of 3-(alkoxymethyl)-1H-imidazol-3-ium salicylate as was expected and predicted using the Ge et al. method with an overall relative absolute deviation close to 3.2% for temperatures up to 323.15 K.

Effects of Special Use Airspace on Economic Benefits of Direct Flights

NASA Technical Reports Server (NTRS)

Datta, Koushik; Barrington, Craig; Foster, John D. (Technical Monitor)

1996-01-01

A methodology for estimating the economic effects of Special Use Airspace (SUA) on direct route flights is presented in this paper. The methodology is based on evaluating operating costs of aircraft and analyzing the different ground-track distances traveled by flights under different air traffic scenarios. Using this methodology the following objectives are evaluated: optimistic bias of studies that assume accessible SUAs the maximum economic benefit of dynamic use of SUAs and the marginal economic benefit of the dynamic use of individual SUAs.

Optimized planning methodologies of ASON implementation

NASA Astrophysics Data System (ADS)

Zhou, Michael M.; Tamil, Lakshman S.

2005-02-01

Advanced network planning concerns effective network-resource allocation for dynamic and open business environment. Planning methodologies of ASON implementation based on qualitative analysis and mathematical modeling are presented in this paper. The methodology includes method of rationalizing technology and architecture, building network and nodal models, and developing dynamic programming for multi-period deployment. The multi-layered nodal architecture proposed here can accommodate various nodal configurations for a multi-plane optical network and the network modeling presented here computes the required network elements for optimizing resource allocation.

Insights into drying of non-circular sessile nanofluid droplet towards multi-scale surface patterning using a wall-less confinement architecture.

PubMed

Kabi, Prasenjit; Chaudhuri, Swetaprovo; Basu, Saptarshi

2016-10-04

Surface patterning with functional colloids is an important research area due to its widespread applicability in domains ranging from nano-electronics, pharmaceutics, semi-conductors, photovoltaics among others. To this endeavour, we propose a low-cost patterning technique that aspires to eliminate the more expensive methodologies presently in practise. Using a simple document stamp on which patterns of any geometry can be embossed, we are able to print two-dimensional mm-scale "wall-less confinement" using ink based hydrophobic fence on any plasma treated superhydrophilic surface. The confinement is subsequently filled with nanocolloidal liquid(s). Using the confinement geometry, we are able to control the 3D shape of the droplet to exhibit multiple interfacial curvatures. The droplet in the "wall-less confinements" evaporates naturally exhibiting unique geometry (curvature) induced flow structures which induce the nanoparticles to self-assemble into functional patterns. We have also shown that by modifying the geometry of the pattern, evaporation, flow and particle deposition dynamics get altered leading to precipitate topologies from macro to microscales. We, present two such geometrical designs which demonstrate the capability of modifying both the macroscopic as well as the microscopic features of the final precipitate. We have also provided a description of the physical mechanisms of the drying process by resolving the unique flow pattern using a combination of imaging and μPIV (micro particle image velocimetry). These provide insights into the coupled dynamics of evaporation and flow responsible for the evolution of particle deposition pattern. Precipitate characterization using SEM and dark-field microscopy highlight the transformation in the deposit morphology.

Avoided critical behavior in dynamically forced wetting.

PubMed

Snoeijer, Jacco H; Delon, Giles; Fermigier, Marc; Andreotti, Bruno

2006-05-05

A solid object can be coated by a nonwetting liquid since a receding contact line cannot exceed a critical speed. In this Letter we study the dynamical wetting transition at which a liquid film gets deposited by withdrawing a vertical plate out of a liquid reservoir. It has recently been predicted that this wetting transition is critical with diverging time scales and coincides with the disappearance of stationary menisci. We demonstrate experimentally and theoretically that the transition is due to the formation of a solitary wave, well below the critical point. As a consequence, relaxation times remain finite at threshold. The structure of the liquid deposited on the plate involves a capillary ridge that does not trivially match the Landau-Levich film.

GAS payload no. G-025: Study of liquid sloshing behaviour in microgravity

NASA Technical Reports Server (NTRS)

Gilbert, C. R.

1986-01-01

The Get Away Special (GAS) G-025, which flew on shuttle Mission 51-G, examined the behavior of a liquid in a tank under microgravity conditions. The experiment is representative of phenomena occurring in satellite tanks with liquid propellants. A reference fluid in a hemispherical model tank will be subjected to linear acceleration inputs of known levels and frequencies, and the dynamic response of the tank liquid system was recorded. Preliminary analysis of the flight data indicates that the experiment functioned perfectly. The results will validate and refine mathematical models describing the dynamic characteristics of tank-fluid systems. This will in turn support the development of future spacecraft tanks, in particular the design of propellant management devices for surface tension tanks.

Optofluidic refractive-index sensor in step-index fiber with parallel hollow micro-channel.

PubMed

Lee, H W; Schmidt, M A; Uebel, P; Tyagi, H; Joly, N Y; Scharrer, M; Russell, P St J

2011-04-25

We present a simple refractive index sensor based on a step-index fiber with a hollow micro-channel running parallel to its core. This channel becomes waveguiding when filled with a liquid of index greater than silica, causing sharp dips to appear in the transmission spectrum at wavelengths where the glass-core mode phase-matches to a mode of the liquid-core. The sensitivity of the dip-wavelengths to changes in liquid refractive index is quantified and the results used to study the dynamic flow characteristics of fluids in narrow channels. Potential applications of this fiber microstructure include measuring the optical properties of liquids, refractive index sensing, biophotonics and studies of fluid dynamics on the nanoscale.

Facile ionothermal synthesis of microporous and mesoporous carbons from task specific ionic liquids.

PubMed

Lee, Je Seung; Wang, Xiqing; Luo, Huimin; Baker, Gary A; Dai, Sheng

2009-04-08

An expedient, template-free, high-yield, and solventless route to nitrogen-rich micro- and mesoporous carbons is reported based on direct, atmospheric-pressure carbonization of task-specific ionic liquids bearing one or more nitrile side chains. The resulting textural properties (pore regime, surface area) are highly dependent upon the structural motifs of the ions comprising the corresponding parent ionic liquid, and uniform carbon films are routinely deposited with this novel methodology, highlighting excited new opportunities in the development of advanced functional carbon composites.

Importance of liquid fragility for energy applications of ionic liquids

NASA Astrophysics Data System (ADS)

Sippel, Pit; Lunkenheimer, Peter; Krohns, Stephan; Thoms, Erik; Loidl, Alois

Ionic liquids (ILs) are salts that are liquid at ambient temperatures. The strong electrostatic forces between their molecular ions result, e.g., in low volatility and high stability for many members of this huge material class. For this reason they bear a high potential for new advancements in applications, e.g., as electrolytes in energy-storage devices such as supercapacitors or batteries, where the ionic conductivity is an essential figure of merit. Most ILs show dynamic properties typical for glassy matter, which dominate many of their physical properties. An important method to study these dynamical glass-properties is dielectric spectroscopy that can access relaxation times of dynamic processes and the conductivity in a broad frequency and temperature range. In the present contribution, we present results on a large variety of ionic liquids showing that the conductivity of ILs depends in a systematic way not only on their glass temperature but also on the so-called fragility, characterizing the non-canonical super-Arrhenius temperature dependence of their ionic mobility. This work was supported by the Deutsche Forschungsgemeinschaft via Research Unit FOR1394 and by the BMBF via ENREKON 03EK3015.

Atomic motion from the mean square displacement in a monatomic liquid

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

Wallace, Duane C.; De Lorenzi-Venneri, Giulia; Chisolm, Eric D.

V-T theory is constructed in the many-body Hamiltonian formulation, and is being developed as a novel approach to liquid dynamics theory. In this theory the liquid atomic motion consists of two contributions, normal mode vibrations in a single representative potential energy valley, and transits, which carry the system across boundaries between valleys. The mean square displacement time correlation function (the MSD) is a direct measure of the atomic motion, and our goal is to determine if the V-T formalism can produce a physically sensible account of this motion. We employ molecular dynamics (MD) data for a system representing liquid Na,more » and find the motion evolves in three successive time intervals: on the first 'vibrational' interval, the vibrational motion alone gives a highly accurate account of the MD data; on the second 'crossover' interval, the vibrational MSD saturates to a constant while the transit motion builds up from zero; on the third 'random walk' interval, the transit motion produces a purely diffusive random walk of the vibrational equilibrium positions. Furthermore, this motional evolution agrees with, and adds refinement to, the MSD atomic motion as described by current liquid dynamics theories.« less

Atomic motion from the mean square displacement in a monatomic liquid

DOE PAGES

Wallace, Duane C.; De Lorenzi-Venneri, Giulia; Chisolm, Eric D.

2016-04-08

V-T theory is constructed in the many-body Hamiltonian formulation, and is being developed as a novel approach to liquid dynamics theory. In this theory the liquid atomic motion consists of two contributions, normal mode vibrations in a single representative potential energy valley, and transits, which carry the system across boundaries between valleys. The mean square displacement time correlation function (the MSD) is a direct measure of the atomic motion, and our goal is to determine if the V-T formalism can produce a physically sensible account of this motion. We employ molecular dynamics (MD) data for a system representing liquid Na,more » and find the motion evolves in three successive time intervals: on the first 'vibrational' interval, the vibrational motion alone gives a highly accurate account of the MD data; on the second 'crossover' interval, the vibrational MSD saturates to a constant while the transit motion builds up from zero; on the third 'random walk' interval, the transit motion produces a purely diffusive random walk of the vibrational equilibrium positions. Furthermore, this motional evolution agrees with, and adds refinement to, the MSD atomic motion as described by current liquid dynamics theories.« less

Molecular origin of contact line stick-slip motion during droplet evaporation

PubMed Central

Wang, FengChao; Wu, HengAn

2015-01-01

Understanding and controlling the motion of the contact line is of critical importance for surface science studies as well as many industrial engineering applications. In this work, we elucidate the molecular origin of contact line stick-slip motion during the evaporation of liquid droplets on flexible nano-pillared surfaces using molecular dynamics simulations. We demonstrate that the evaporation-induced stick-slip motion of the contact line is a consequence of competition between pinning and depinning forces. Furthermore, the tangential force exerted by the pillared substrate on the contact line was observed to have a sawtooth-like oscillation. Our analysis also establishes that variations in the pinning force are accomplished through the self-adaptation of solid-liquid intermolecular distances, especially for liquid molecules sitting directly on top of the solid pillar. Consistent with our theoretical analysis, molecular dynamics simulations also show that the maximum pinning force is quantitatively related to both solid-liquid adhesion strength and liquid-vapor surface tension. These observations provide a fundamental understanding of contact line stick-slip motion on pillared substrates and also give insight into the microscopic interpretations of contact angle hysteresis, wetting transitions and dynamic spreading. PMID:26628084

On the validity of Stokes-Einstein and Stokes-Einstein-Debye relations in ionic liquids and ionic-liquid mixtures.

PubMed

Köddermann, Thorsten; Ludwig, Ralf; Paschek, Dietmar

2008-09-15

Stokes-Einstein (SE) and Stokes-Einstein-Debye (SED) relations in the neat ionic liquid (IL) [C(2)mim][NTf(2)] and IL/chloroform mixtures are studied by means of molecular dynamics (MD) simulations. For this purpose, we simulate the translational diffusion coefficients of the cations and anions, the rotational correlation times of the C(2)--H bond in the cation C(2)mim(+), and the viscosities of the whole system. We find that the SE and SED relations are not valid for the pure ionic liquid, nor for IL/chloroform mixtures down to the miscibility gap (at 50 wt % IL). The deviations from both relations could be related to dynamical heterogeneities described by the non-Gaussian parameter alpha(t). If alpha(t) is close to zero, at a concentration of 1 wt % IL in chloroform, both relations become valid. Then, the effective radii and volumes calculated from the SE and SED equations can be related to the structures found in the MD simulations, such as aggregates of ion pairs. Overall, similarities are observed between the dynamical properties of supercooled water and those of ionic liquids.

Drop impact on liquid film: dynamics of interfacial gas layer

NASA Astrophysics Data System (ADS)

Tang, Xiaoyu; Saha, Abhishek; Law, Chung K.; Sun, Chao

2016-11-01

Drop impacting liquid film is commonly observed in many processes including inkjet printing and thermal sprays. Owing to the resistance from the interfacial gas layer trapped between the drop and film surface, impact may not always result in coalescence; and as such investigating the behavior of the interfacial gas layer is important to understand the transition between bouncing and merging outcomes. The gas layer is, however, not easily optically accessible due to its microscopic scale and curved interfaces. We report the measurement of this critical gas layer thickness between two liquid surfaces using high-speed color interferometry capable of measuring micron and submicron thicknesses. The complete gas layer dynamics for the bouncing cases can be divided into two stages: the approaching stage when the drop squeezes the gas layer at the beginning of the impact, and the rebounding stage when the drop retracts and rebounds from the liquid film. The approaching stage is found to be similar across wide range of conditions studied. However, for the rebounding stage, with increase of liquid film thickness, the evolution of gas layer changes dramatically, displaying a non-monotonic behavior. Such dynamics is analyzed in lights of various competing timescales.

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

Armstrong, Clare L; Haeussler, Wolfgang; Seydel, Tilo

Lipid dynamics in the cholesterol-rich (40 mol%) liquid-ordered (lo) phase of dimyristoylphosphatidylcholine membranes were studied using neutron spin-echo and neutron backscattering. Recent theoretical and experimental evidence supports the notion of the liquid-ordered phase in phospholipid membranes as a locally structured liquid, with small ordered domains of a highly dynamic nature in equilibrium with a disordered matrix [S. Meinhardt, R. L. C. Vink and F. Schmid, Proc. Natl. Acad. Sci. U. S. A., 2013, 110(12), 4476 4481, C. L. Armstrong et al., PLoS One, 2013, 8(6), e66162]. This local structure was found to have a pronounced impact on the membranes' dynamicalmore » properties. We found that the long-wavelength dynamics in the liquid-ordered phase, associated with the elastic properties of the membranes, were faster by two orders of magnitude as compared to the liquid disordered phase. At the same time, collective nanoscale diffusion was significantly slower. The presence of a soft-mode (a slowing down) in the longwavelength dispersion relationship suggests an upper size limit for the ordered lipid domain of ~220 A. Moreover, from the relaxation rate of the collective lipid diffusion of lipid lipid distances, the lifetime of these domains was estimated to be about 100 nanoseconds.« less

Modeling of classical swirl injector dynamics

NASA Astrophysics Data System (ADS)

Ismailov, Maksud M.

The knowledge of the dynamics of a swirl injector is crucial in designing a stable liquid rocket engine. Since the swirl injector is a complex fluid flow device in itself, not much work has been conducted to describe its dynamics either analytically or by using computational fluid dynamics techniques. Even the experimental observation is limited up to date. Thus far, there exists an analytical linear theory by Bazarov [1], which is based on long-wave disturbances traveling on the free surface of the injector core. This theory does not account for variation of the nozzle reflection coefficient as a function of disturbance frequency, and yields a response function which is strongly dependent on the so called artificial viscosity factor. This causes an uncertainty in designing an injector for the given operational combustion instability frequencies in the rocket engine. In this work, the author has studied alternative techniques to describe the swirl injector response, both analytically and computationally. In the analytical part, by using the linear small perturbation analysis, the entire phenomenon of unsteady flow in swirl injectors is dissected into fundamental components, which are the phenomena of disturbance wave refraction and reflection, and vortex chamber resonance. This reveals the nature of flow instability and the driving factors leading to maximum injector response. In the computational part, by employing the nonlinear boundary element method (BEM), the author sets the boundary conditions such that they closely simulate those in the analytical part. The simulation results then show distinct peak responses at frequencies that are coincident with those resonant frequencies predicted in the analytical part. Moreover, a cold flow test of the injector related to this study also shows a clear growth of instability with its maximum amplitude at the first fundamental frequency predicted both by analytical methods and BEM. It shall be noted however that Bazarov's theory does not predict the resonant peaks. Overall this methodology provides clearer understanding of the injector dynamics compared to Bazarov's. Even though the exact value of response is not possible to obtain at this stage of theoretical, computational, and experimental investigation, this methodology sets the starting point from where the theoretical description of reflection/refraction, resonance, and their interaction between each other may be refined to higher order to obtain its more precise value.

Mathematical Model of Bubble Sloshing Dynamics for Cryogenic Liquid Helium in Orbital Spacecraft Dewar Container

NASA Technical Reports Server (NTRS)

Hung, R. J.; Pan, H. L.

1995-01-01

A generalized mathematical model is investigated of sloshing dynamics for dewar containers, partially filled with a liquid of cryogenic superfluid helium 2, driven by both gravity gradient and jitter accelerations applicable to two types of scientific spacecrafts, which are eligible to carry out spinning motion and/or slew motion to perform scientific observations during normal spacecraft operation. Two examples are given for the Gravity Probe-B (GP-B) with spinning motion, and the Advanced X-Ray Astrophysics Facility-Spectroscopy (AXAF-S) with slew motion, which are responsible for the sloshing dynamics. Explicit mathematical expressions for the modelling of sloshing dynamics to cover these forces acting on the spacecraft fluid systems are derived. The numerical computation of sloshing dynamics will be based on the noninertial frame spacecraft bound coordinate, and we will solve the time-dependent three-dimensional formulations of partial differential equations subject to initial and boundary conditions. Explicit mathematical expressions of boundary conditions lo cover capillary force effects on the liquid-vapor interface in microgravity environments are also derived. Results of the simulations of the mathematical model are illustrated.

High resolution imaging of the dynamics of nanoparticles in/on liquids

NASA Astrophysics Data System (ADS)

Kim, Paul; Ribbe, Alexander; Russell, Thomas; Hoagland, David

Electron microscopy for the study of nanoscale structure and dynamics in solvated soft materials has only recently been proposed, and since this technique requires high vacuum, significant challenges must be confronted. Specimens can be encapsulated in vacuum-sealed devices for TEM but this approach is not without difficulties, including beam damage, cumbersome specimen handling, and propensity for wall artifacts. Here, we report an alternative SEM approach, obviating need for a liquid cell by exploiting the nonvolatility of ionic liquids, which is illustrated by visualizations of nanoscale dynamics for two solvated systems, dispersed nanospheres and nanorods in/on thin, free-standing IL films. The translational and rotational Brownian of these nanoparticles were quantitatively tracked. In ultra-thin films, a striking and unanticipated dynamical pairing of the nanospheres was observed, manifesting a balance of capillary and hydrodynamic interactions. Concentrated nanorods were seen to assemble into finite stacks that could be tracked over their entire lifetimes. Broadly applicable to solvated soft nanoscopic materials, the new imaging protocol offers a breakthrough in the study of their structure and dynamics.

Polarizability effects on the structure and dynamics of ionic liquids

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

Cavalcante, Ary de Oliveira, E-mail: arycavalcante@ufam.edu.br; Departamento de Química, Universidade Federal do Amazonas, Av. Rodrigo Octávio, 6200, Coroado, Manaus, AM; Ribeiro, Mauro C. C.

2014-04-14

Polarization effects on the structure and dynamics of ionic liquids are investigated using molecular dynamics simulations. Four different ionic liquids were simulated, formed by the anions Cl{sup −} and PF{sub 6}{sup −}, treated as single fixed charge sites, and the 1-n-alkyl-3-methylimidazolium cations (1-ethyl and 1-butyl-), which are polarizable. The partial charge fluctuation of the cations is provided by the electronegativity equalization model (EEM) and a complete parameter set for the cations electronegativity (χ) and hardness (J) is presented. Results obtained from a non-polarizable model for the cations are also reported for comparison. Relative to the fixed charged model, the equilibriummore » structure of the first solvation shell around the imidazolium cations shows that inclusion of EEM polarization forces brings cations closer to each other and that anions are preferentially distributed above and below the plane of the imidazolium ring. The polarizable model yields faster translational and reorientational dynamics than the fixed charges model in the rotational-diffusion regime. In this sense, the polarizable model dynamics is in better agreement with the experimental data.« less

Relating dynamics of model unentangled, crystallizable polymeric liquids to their local structure

NASA Astrophysics Data System (ADS)

Nguyen, Hong T.; Hoy, Robert S.

We study the liquid-state dynamics of a recently developed, crystallizable bead-spring polymer model. The model possesses a single ground state (NCP, wherein monomers close-pack and chains are nematically aligned) for all finite bending stiffnesses kb, but the solid morphologies formed under cooling vary strongly with kb, varying from NCP to amorphous. We find that systems with kb producing amorphous order are good glass-formers exhibiting the classic Vogel-Fulcher slowdown with decreasing temperature T. In contrast, systems with kb producing crystalline solids exhibit a simpler dynamics when kb is small. Larger kb produce more complex dynamics, but these are associated with the existence of an intermediate nematic liquid rather than glassy slowdown. We relate these differences to local, cluster-level structure measured via TCC analyses. Formation propensities and lifetimes of various clusters (associated with amorphous or crystalline order) vary strongly with kb and T. We relate these differences to those measured by the self-intermediate scattering function and other macroscopic measures of dynamics. Our results should aid in understanding the competition between crystallization and glass-formation in synthetic polymers.

Dynamic behaviors of cavitation bubble for the steady cavitating flow

NASA Astrophysics Data System (ADS)

Cai, Jun; Huai, Xiulan; Li, Xunfeng

2009-12-01

In this paper, by introducing the flow velocity item into the classical Rayleigh-Plesset dynamic equation, a new equation, which does not involve the time term and can describe the motion of cavitation bubble in the steady cavitating flow, has been obtained. By solving the new motion equation using Runge-Kutta fourth order method with adaptive step size control, the dynamic behaviors of cavitation bubble driven by the varying pressure field downstream of a venturi cavitation reactor are numerically simulated. The effects of liquid temperature (corresponding to the saturated vapor pressure of liquid), cavitation number and inlet pressure of venturi on radial motion of bubble and pressure pulse due to the radial motion are analyzed and discussed in detail. Some dynamic behaviors of bubble different from those in previous papers are displayed. In addition, the internal relationship between bubble dynamics and process intensification is also discussed. The simulation results reported in this work reveal the variation laws of cavitation intensity with the flow conditions of liquid, and will lay a foundation for the practical application of hydrodynamic cavitation technology.

Heterogeneous Nature of Relaxation Dynamics of Room-Temperature Ionic Liquids (EMIm) 2[Co(NCS) 4] and (BMIm) 2[Co(NCS) 4

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

Hensel-Bielowka, Stella; Wojnarowska, Zaneta; Dzida, Marzena

2015-08-11

Dynamic crossover above T g has been recognized as a characteristic feature of molecular dynamics of liquids approaching glass transition. Experimentally, it is manifested as a change in Vogel–Fulcher–Tammann dependence or a breakdown of the Stokes–Einstein and related relations. In this study, we report the exception from this rather general pattern of behavior. By means of dielectric, ultrasonic, rheological, and calorimetric methods, dynamics of two good ionic conductors (BMIm) 2[Co(NCS) 4] and (EMIm) 2[Co(NCS) 4] of less common stoichiometry (2:1) was studied in a very broad temperature range. However, none of the mentioned dynamic changes was observed in the entiremore » studied temperature range. On the contrary, the single VFT and the same fractional Walden coefficient were found for conductivity and viscosity changes over 12 decades. Finally and moreover, ultrasonic studies revealed that the data at temperatures which cover the normal liquid region cannot be fitted by a single exponential decay, and the Cole–Cole function should be used instead.« less

Heterogeneous nature of relaxation dynamics of room-temperature ionic liquids (EMIm) 2[Co(NCS) 4] and (BMIm) 2[Co(NCS) 4

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

Hensel-Bielowka, Stella; Wojnarowska, Zaneta E.; Dzida, Marzena

2015-08-11

Dynamic crossover above T g has been recognized as a characteristic feature of molecular dynamics of liquids approaching glass transition. Experimentally, it is manifested as a change in Vogel Fulcher Tammann dependence or a breakdown of the Stokes Einstein and related relations. In this paper, we report the exception from this rather general pattern of behavior. By means of dielectric, ultrasonic, rheological, and calorimetric methods, dynamics of two good ionic conductors (BMIm) 2[Co(NCS) 4] and (EMIm) 2[Co(NCS) 4] of less common stoichiometry (2:1) was studied in a very broad temperature range. However, none of the mentioned dynamic changes was observedmore » in the entire studied temperature range. On the contrary, the single VFT and the same fractional Walden coefficient were found for conductivity and viscosity changes over 12 decades. Furthermore, ultrasonic studies revealed that the data at temperatures which cover the normal liquid region cannot be fitted by a single exponential decay, and the Cole Cole function should be used instead.« less

Automated Storm Tracking and the Lightning Jump Algorithm Using GOES-R Geostationary Lightning Mapper (GLM) Proxy Data.

PubMed

Schultz, Elise V; Schultz, Christopher J; Carey, Lawrence D; Cecil, Daniel J; Bateman, Monte

2016-01-01

This study develops a fully automated lightning jump system encompassing objective storm tracking, Geostationary Lightning Mapper proxy data, and the lightning jump algorithm (LJA), which are important elements in the transition of the LJA concept from a research to an operational based algorithm. Storm cluster tracking is based on a product created from the combination of a radar parameter (vertically integrated liquid, VIL), and lightning information (flash rate density). Evaluations showed that the spatial scale of tracked features or storm clusters had a large impact on the lightning jump system performance, where increasing spatial scale size resulted in decreased dynamic range of the system's performance. This framework will also serve as a means to refine the LJA itself to enhance its operational applicability. Parameters within the system are isolated and the system's performance is evaluated with adjustments to parameter sensitivity. The system's performance is evaluated using the probability of detection (POD) and false alarm ratio (FAR) statistics. Of the algorithm parameters tested, sigma-level (metric of lightning jump strength) and flash rate threshold influenced the system's performance the most. Finally, verification methodologies are investigated. It is discovered that minor changes in verification methodology can dramatically impact the evaluation of the lightning jump system.

Automated Storm Tracking and the Lightning Jump Algorithm Using GOES-R Geostationary Lightning Mapper (GLM) Proxy Data

NASA Technical Reports Server (NTRS)

Schultz, Elise; Schultz, Christopher Joseph; Carey, Lawrence D.; Cecil, Daniel J.; Bateman, Monte

2016-01-01

This study develops a fully automated lightning jump system encompassing objective storm tracking, Geostationary Lightning Mapper proxy data, and the lightning jump algorithm (LJA), which are important elements in the transition of the LJA concept from a research to an operational based algorithm. Storm cluster tracking is based on a product created from the combination of a radar parameter (vertically integrated liquid, VIL), and lightning information (flash rate density). Evaluations showed that the spatial scale of tracked features or storm clusters had a large impact on the lightning jump system performance, where increasing spatial scale size resulted in decreased dynamic range of the system's performance. This framework will also serve as a means to refine the LJA itself to enhance its operational applicability. Parameters within the system are isolated and the system's performance is evaluated with adjustments to parameter sensitivity. The system's performance is evaluated using the probability of detection (POD) and false alarm ratio (FAR) statistics. Of the algorithm parameters tested, sigma-level (metric of lightning jump strength) and flash rate threshold influenced the system's performance the most. Finally, verification methodologies are investigated. It is discovered that minor changes in verification methodology can dramatically impact the evaluation of the lightning jump system.

Automated Storm Tracking and the Lightning Jump Algorithm Using GOES-R Geostationary Lightning Mapper (GLM) Proxy Data

PubMed Central

SCHULTZ, ELISE V.; SCHULTZ, CHRISTOPHER J.; CAREY, LAWRENCE D.; CECIL, DANIEL J.; BATEMAN, MONTE

2017-01-01

This study develops a fully automated lightning jump system encompassing objective storm tracking, Geostationary Lightning Mapper proxy data, and the lightning jump algorithm (LJA), which are important elements in the transition of the LJA concept from a research to an operational based algorithm. Storm cluster tracking is based on a product created from the combination of a radar parameter (vertically integrated liquid, VIL), and lightning information (flash rate density). Evaluations showed that the spatial scale of tracked features or storm clusters had a large impact on the lightning jump system performance, where increasing spatial scale size resulted in decreased dynamic range of the system’s performance. This framework will also serve as a means to refine the LJA itself to enhance its operational applicability. Parameters within the system are isolated and the system’s performance is evaluated with adjustments to parameter sensitivity. The system’s performance is evaluated using the probability of detection (POD) and false alarm ratio (FAR) statistics. Of the algorithm parameters tested, sigma-level (metric of lightning jump strength) and flash rate threshold influenced the system’s performance the most. Finally, verification methodologies are investigated. It is discovered that minor changes in verification methodology can dramatically impact the evaluation of the lightning jump system. PMID:29303164

Determination of tributyltin in environmental water matrices using stir bar sorptive extraction with in-situ derivatisation and large volume injection-gas chromatography-mass spectrometry.

PubMed

Neng, N R; Santalla, R P; Nogueira, J M F

2014-08-01

Stir bar sorptive extraction with in-situ derivatization using sodium tetrahydridoborate (NaBH4) followed by liquid desorption and large volume injection-gas chromatography-mass spectrometry detection under the selected ion monitoring mode (SBSE(NaBH4)in-situ-LD/LVI-GC-MS(SIM)) was successfully developed for the determination of tributyltin (TBT) in environmental water matrices. NaBH4 proved to be an effective and easy in-situ speciation agent for TBT in aqueous media, allowing the formation of adducts with enough stability and suitable polarity for SBSE analysis. Assays performed on water samples spiked at the 10.0μg/L, yielded convenient recoveries (68.2±3.0%), showed good accuracy, suitable precision (RSD<9.0%), low detection limits (23ng/L) and excellent linear dynamic range (r(2)=0.9999) from 0.1 to 170.0µg/L, under optimized experimental conditions. By using the standard addition method, the application of the present methodology to real surface water samples allowed very good performance at the trace level. The proposed methodology proved to be a feasible alternative for routine quality control analysis, easy to implement, reliable and sensitive to monitor TBT in environmental water matrices. Copyright © 2014 Elsevier B.V. All rights reserved.

Thermodynamics and dynamics of supercooled water

NASA Astrophysics Data System (ADS)

Stokely, Kevin C.

This thesis utilizes the methods of statistical physics and computer simulation to study the thermodynamic and dynamic behavior of liquid water at supercooled temperatures. The behavior of water deviates from that of a simple liquid in a number of remarkable ways, many of which become more apparent as the liquid is supercooled below its equilibrium freezing temperature. Yet, due to nucleation to the crystalline state, a large region of the phase diagram of the supercooled liquid remains unexplored. We make use of a simple model for liquid water to shed light on the behavior of real water in the experimentally inaccessible region. The model predicts a line of phase transitions in the pressure—temperature plane, between high- and low-density forms of liquid water, ending in a liquid-liquid critical point (LLCP). Such a LLCP provides a thermodynamic origin for one of liquid water's anomalies—the rapid rise, and extrapolated divergence, of thermodynamic response functions upon cooling. We find one such response function, the isobaric specific heat, CP, displays two distinct maxima as a function of temperature T in the supercooled region. One maximum is a consequence of the directional nature of hydrogen (H) bonding among molecules; the other is a consequence of the cooperative nature of H bonding. With pressurization, these two maxima move closer in T, finally coinciding at the LLCP. This suggests that measurement of CP far from any LLCP could provide evidence for the existence of water's LLCP. Recent experiments find that the T-dependence of the characteristic time for H bond rearrangement displays three distinct regimes. Our observed behavior of CP, combined with Adam-Gibbs theory, allows for a thermodynamic interpretation of this feature of water's dynamics. The dynamics of the model are also measured directly by a Monte Carlo procedure, and are found in agreement with experiment. Further, the model allows the directional and cooperative components of the H bond interaction to be varied independently. By varying only these two energy scales, the low-T phase diagram changes dramatically, exhibiting one of several previously proposed thermodynamic scenarios. Our results link each of these scenarios, by recognizing the energetics of the H bond as the underlying physical mechanism responsible for each.

Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field

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

Vella, Joseph R.; Chen, Mohan; Stillinger, Frank H.

We developed a new modified embedded-atom method (MEAM) force field for liquid tin. Starting from the Ravelo and Baskes force field [Phys. Rev. Lett. 79, 2482 (1997)], the parameters are adjusted using a simulated annealing optimization procedure in order to obtain better agreement with liquid-phase data. The predictive capabilities of the new model and the Ravelo and Baskes force field are evaluated using molecular dynamics by comparing to a wide range of first-principles and experimental data. The quantities studied include crystal properties (cohesive energy, bulk modulus, equilibrium density, and lattice constant of various crystal structures), melting temperature, liquid structure, liquidmore » density, self-diffusivity, viscosity, and vapor-liquid surface tension. We show that although the Ravelo and Baskes force field generally gives better agreement with the properties related to the solid phases of tin, the new MEAM force field gives better agreement with liquid tin properties.« less

High bulk modulus of ionic liquid and effects on performance of hydraulic system.

PubMed

Kambic, Milan; Kalb, Roland; Tasner, Tadej; Lovrec, Darko

2014-01-01

Over recent years ionic liquids have gained in importance, causing a growing number of scientists and engineers to investigate possible applications for these liquids because of their unique physical and chemical properties. Their outstanding advantages such as nonflammable liquid within a broad liquid range, high thermal, mechanical, and chemical stabilities, low solubility for gases, attractive tribological properties (lubrication), and very low compressibility, and so forth, make them more interesting for applications in mechanical engineering, offering great potential for new innovative processes, and also as a novel hydraulic fluid. This paper focuses on the outstanding compressibility properties of ionic liquid EMIM-EtSO4, a very important physical chemically property when IL is used as a hydraulic fluid. This very low compressibility (respectively, very high Bulk modulus), compared to the classical hydraulic mineral oils or the non-flammable HFDU type of hydraulic fluids, opens up new possibilities regarding its usage within hydraulic systems with increased dynamics, respectively, systems' dynamic responses.

Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field

DOE PAGES

Vella, Joseph R.; Chen, Mohan; Stillinger, Frank H.; ...

2017-02-01

We developed a new modified embedded-atom method (MEAM) force field for liquid tin. Starting from the Ravelo and Baskes force field [Phys. Rev. Lett. 79, 2482 (1997)], the parameters are adjusted using a simulated annealing optimization procedure in order to obtain better agreement with liquid-phase data. The predictive capabilities of the new model and the Ravelo and Baskes force field are evaluated using molecular dynamics by comparing to a wide range of first-principles and experimental data. The quantities studied include crystal properties (cohesive energy, bulk modulus, equilibrium density, and lattice constant of various crystal structures), melting temperature, liquid structure, liquidmore » density, self-diffusivity, viscosity, and vapor-liquid surface tension. We show that although the Ravelo and Baskes force field generally gives better agreement with the properties related to the solid phases of tin, the new MEAM force field gives better agreement with liquid tin properties.« less

Stability Limits and Dynamics of Nonaxisymmetric Liquid Bridges

NASA Technical Reports Server (NTRS)

Alexander, J. Iwan D.; Slobozhanin, Lev A.; Resnick, Andrew H.; Ramus, Jean-Francois; Delafontaine, Sylvie

1999-01-01

Liquid bridges have been the focus of numerous theoretical and experimental investigations since the early work by Plateau more than a century ago. More recently, motivated by interest in their physical behavior and their occurrence in a variety of technological situations, there has been a resurgence of interest in the static and dynamic behavior of liquid bridges. Furthermore, opportunities to carry out experiments in the near weightless environment of a low-Earth-orbit spacecraft have also led to a number of low-gravity experiments involving large liquid bridges. In this paper, we present selected results from our work concerning the stability of nonaxisymmetric liquid bridges, the bifurcation of weightless bridges in the neighborhood of the maximum volume stability limit, isorotating axisymmetric bridges contained between equidimensional disks, and bridges contained between unequal disks. For the latter, we discuss both theoretical and experimental results. Finally, we present results concerning the stability of axisymmetric equilibrium configurations for a capillary liquid partly contained in a closed circular cylinder.

Numerical simulation analysis of four-stage mutation of solid-liquid two-phase grinding

NASA Astrophysics Data System (ADS)

Li, Junye; Liu, Yang; Hou, Jikun; Hu, Jinglei; Zhang, Hengfu; Wu, Guiling

2018-03-01

In order to explore the numerical simulation of solid-liquid two-phase abrasive grain polishing and abrupt change tube, in this paper, the fourth order abrupt change tube was selected as the research object, using the fluid mechanics software to simulate,based on the theory of solid-liquid two-phase flow dynamics, study on the mechanism of AFM micromachining a workpiece during polishing.Analysis at different inlet pressures, the dynamic pressure distribution pipe mutant fourth order abrasive flow field, turbulence intensity, discuss the influence of the inlet pressure of different abrasive flow polishing effect.

A molecular dynamics study of freezing in a confined geometry

NASA Technical Reports Server (NTRS)

Ma, Wen-Jong; Banavar, Jayanth R.; Koplik, Joel

1992-01-01

The dynamics of freezing of a Lennard-Jones liquid in narrow channels bounded by molecular walls is studied by computer simulation. The time development of ordering is quantified and a novel freezing mechanism is observed. The liquid forms layers and subsequent in-plane ordering within a layer is accompanied by a sharpening of the layer in the transverse direction. The effects of channel size, the methods of quench, the liquid-wall interaction and the roughness of walls on the freezing mechanism are elucidated. Comparison with recent experiments on freezing in confined geometries is presented.

The hydrogen diffusion in liquid aluminum alloys from ab initio molecular dynamics

NASA Astrophysics Data System (ADS)

Jakse, N.; Pasturel, A.

2014-09-01

We study the hydrogen diffusion in liquid aluminum alloys through extensive ab initio molecular dynamics simulations. At the microscopic scale, we show that the hydrogen motion is characterized by a broad distribution of spatial jumps that does not correspond to a Brownian motion. To determine the self-diffusion coefficient of hydrogen in liquid aluminum alloys, we use a generalized continuous time random walk model recently developed to describe the hydrogen diffusion in pure aluminum. In particular, we show that the model successfully accounts the effects of alloying elements on the hydrogen diffusion in agreement with experimental features.

Dielectric Relaxation of the Ionic Liquid 1-Ethyl-3-methylimidazolium Ethyl Sulfate: Microwave and Far-IR Properties.

PubMed

Dhumal, Nilesh R; Kiefer, Johannes; Turton, David; Wynne, Klaas; Kim, Hyung J

2017-05-11

Dielectric relaxation of the ionic liquid, 1-ethyl-3-methylimidazolium ethyl sulfate (EMI + ETS - ), is studied using molecular dynamics (MD) simulations. The collective dynamics of polarization arising from cations and anions are examined. Characteristics of the rovibrational and translational components of polarization dynamics are analyzed to understand their respective roles in the microwave and terahertz regions of dielectric relaxation. The MD results are compared with the experimental low-frequency spectrum of EMI + ETS - , obtained via ultrafast optical Kerr effect (OKE) measurements.

Binder-free three-dimensional high energy density electrodes for ionic-liquid supercapacitors.

PubMed

Tran, Chau; Lawrence, Daniel; Richey, Francis W; Dillard, Caitlin; Elabd, Yossef A; Kalra, Vibha

2015-09-18

We demonstrate a facile methodology to fabricate binder-free porous carbon nanofiber electrodes for room temperature ionic-liquid supercapacitors. The device provides an energy density of 80 W h kg(-1) based on the mass of two electrodes while retaining the high rate capability of supercapacitors with near-ideal CV curves at a high scan rate of 200 mV s(-1).

A novel numerical model to predict the morphological behavior of magnetic liquid marbles using coarse grained molecular dynamics concepts

NASA Astrophysics Data System (ADS)

Polwaththe-Gallage, Hasitha-Nayanajith; Sauret, Emilie; Nguyen, Nam-Trung; Saha, Suvash C.; Gu, YuanTong

2018-01-01

Liquid marbles are liquid droplets coated with superhydrophobic powders whose morphology is governed by the gravitational and surface tension forces. Small liquid marbles take spherical shapes, while larger liquid marbles exhibit puddle shapes due to the dominance of gravitational forces. Liquid marbles coated with hydrophobic magnetic powders respond to an external magnetic field. This unique feature of magnetic liquid marbles is very attractive for digital microfluidics and drug delivery systems. Several experimental studies have reported the behavior of the liquid marbles. However, the complete behavior of liquid marbles under various environmental conditions is yet to be understood. Modeling techniques can be used to predict the properties and the behavior of the liquid marbles effectively and efficiently. A robust liquid marble model will inspire new experiments and provide new insights. This paper presents a novel numerical modeling technique to predict the morphology of magnetic liquid marbles based on coarse grained molecular dynamics concepts. The proposed model is employed to predict the changes in height of a magnetic liquid marble against its width and compared with the experimental data. The model predictions agree well with the experimental findings. Subsequently, the relationship between the morphology of a liquid marble with the properties of the liquid is investigated. Furthermore, the developed model is capable of simulating the reversible process of opening and closing of the magnetic liquid marble under the action of a magnetic force. The scaling analysis shows that the model predictions are consistent with the scaling laws. Finally, the proposed model is used to assess the compressibility of the liquid marbles. The proposed modeling approach has the potential to be a powerful tool to predict the behavior of magnetic liquid marbles serving as bioreactors.

Ultrafast Dynamics of Energetic Materials

DTIC Science & Technology

2014-01-23

redistributed in condensed-phase materials. In this subproject we developed a technique termed three-dimensional IR- Raman spectroscopy that allowed us to...Fang, 2011, “The distribution of local enhancement factors in surface enhanced Raman -active substrates and the vibrational dynamics in the liquid phase...3. (invited) “Vibrational energy and molecular thermometers in liquids: Ultrafast IR- Raman spectroscopy”, Brandt C. Pein and Dana D. Dlott, To

Study of atomic structure of liquid Hg-In alloys using ab-initio molecular dynamics

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

Sharma, Nalini; Ahluwalia, P. K.; Thakur, Anil

2015-05-15

Ab-initio molecular dynamics simulations are performed to study the structural properties of liquid Hg-In alloys. The interatomic interactions are described by ab-initio pseudopotentials given by Troullier and Martins. Five liquid Hg-In mixtures (Hg{sub 10}In{sub 90}, Hg{sub 30}In{sub 70}, Hg{sub 50}In{sub 50}, Hg{sub 70}In{sub 30} and Hg{sub 90}In{sub 10}) at 299K are considered. The radial distribution function g(r) and structure factor S(q) of considered alloys are compared with respective experimental results for liquid Hg (l-Hg) and (l-In). The radial distribution function g(r) shows the presence of short range order in the systems considered. Smooth curves of Bhatia-Thornton partial structure factors factormore » shows the presence of liquid state in the considered alloys.« less

Hydrodynamic cavitation in Stokes flow of anisotropic fluids.

PubMed

Stieger, Tillmann; Agha, Hakam; Schoen, Martin; Mazza, Marco G; Sengupta, Anupam

2017-05-30

Cavitation, the nucleation of vapour in liquids, is ubiquitous in fluid dynamics, and is often implicated in a myriad of industrial and biomedical applications. Although extensively studied in isotropic liquids, corresponding investigations in anisotropic liquids are largely lacking. Here, by combining liquid crystal microfluidic experiments, nonequilibrium molecular dynamics simulations and theoretical arguments, we report flow-induced cavitation in an anisotropic fluid. The cavitation domain nucleates due to sudden pressure drop upon flow past a cylindrical obstacle within a microchannel. For an anisotropic fluid, the inception and growth of the cavitation domain ensued in the Stokes regime, while no cavitation was observed in isotropic liquids flowing under similar hydrodynamic parameters. Using simulations we identify a critical value of the Reynolds number for cavitation inception that scales inversely with the order parameter of the fluid. Strikingly, the critical Reynolds number for anisotropic fluids can be 50% lower than that of isotropic fluids.

Hydrodynamic cavitation in Stokes flow of anisotropic fluids

PubMed Central

Stieger, Tillmann; Agha, Hakam; Schoen, Martin; Mazza, Marco G.; Sengupta, Anupam

2017-01-01

Cavitation, the nucleation of vapour in liquids, is ubiquitous in fluid dynamics, and is often implicated in a myriad of industrial and biomedical applications. Although extensively studied in isotropic liquids, corresponding investigations in anisotropic liquids are largely lacking. Here, by combining liquid crystal microfluidic experiments, nonequilibrium molecular dynamics simulations and theoretical arguments, we report flow-induced cavitation in an anisotropic fluid. The cavitation domain nucleates due to sudden pressure drop upon flow past a cylindrical obstacle within a microchannel. For an anisotropic fluid, the inception and growth of the cavitation domain ensued in the Stokes regime, while no cavitation was observed in isotropic liquids flowing under similar hydrodynamic parameters. Using simulations we identify a critical value of the Reynolds number for cavitation inception that scales inversely with the order parameter of the fluid. Strikingly, the critical Reynolds number for anisotropic fluids can be 50% lower than that of isotropic fluids. PMID:28555615

Controlled Shape Memory Behavior of a Smectic Main-Chain Liquid Crystalline Elastomer

DOE PAGES

Li, Yuzhan; Pruitt, Cole; Rios, Orlando; ...

2015-04-10

Here, we describe how a smectic main-chain liquid crystalline elastomer (LCE), with controlled shape memory behavior, is synthesized by polymerizing a biphenyl-based epoxy monomer with an aliphatic carboxylic acid curing agent. Microstructures of the LCEs, including their liquid crystallinity and cross-linking density, are modified by adjusting the stoichiometric ratio of the reactants to tailor the thermomechanical properties and shape memory behavior of the material. Thermal and liquid crystalline properties of the LCEs, characterized using differential scanning calorimetry and dynamic mechanical analysis, and structural analysis, performed using small-angle and wide-angle X-ray scattering, show that liquid crystallinity, cross-linking density, and network rigiditymore » are strongly affected by the stoichiometry of the curing reaction. With appropriate structural modifications it is possible to tune the thermal, dynamic mechanical, and thermomechanical properties as well as the shape memory and thermal degradation behavior of LCEs.« less

Theoretical gas to liquid shift of (15)N isotropic nuclear magnetic shielding in nitromethane using ab initio molecular dynamics and GIAO/GIPAW calculations.

PubMed

Gerber, Iann C; Jolibois, Franck

2015-05-14

Chemical shift requires the knowledge of both the sample and a reference magnetic shielding. In few cases as nitrogen (15N), the standard experimental reference corresponds to its liquid phase. Theoretical estimate of NMR magnetic shielding parameters of compounds in their liquid phase is then mandatory but usually replaced by an easily-get gas phase value, forbidding direct comparisons with experiments. We propose here to combine ab initio molecular dynamic simulations with the calculations of magnetic shielding using GIAO approach on extracted cluster's structures from MD. Using several computational strategies, we manage to accurately calculate 15N magnetic shielding of nitromethane in its liquid phase. Theoretical comparison between liquid and gas phase allows us to extrapolate an experimental value for the 15N magnetic shielding of nitromethane in gas phase between -121.8 and -120.8 ppm.

Controlled Shape Memory Behavior of a Smectic Main-Chain Liquid Crystalline Elastomer

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

Li, Yuzhan; Pruitt, Cole; Rios, Orlando

Here, we describe how a smectic main-chain liquid crystalline elastomer (LCE), with controlled shape memory behavior, is synthesized by polymerizing a biphenyl-based epoxy monomer with an aliphatic carboxylic acid curing agent. Microstructures of the LCEs, including their liquid crystallinity and cross-linking density, are modified by adjusting the stoichiometric ratio of the reactants to tailor the thermomechanical properties and shape memory behavior of the material. Thermal and liquid crystalline properties of the LCEs, characterized using differential scanning calorimetry and dynamic mechanical analysis, and structural analysis, performed using small-angle and wide-angle X-ray scattering, show that liquid crystallinity, cross-linking density, and network rigiditymore » are strongly affected by the stoichiometry of the curing reaction. With appropriate structural modifications it is possible to tune the thermal, dynamic mechanical, and thermomechanical properties as well as the shape memory and thermal degradation behavior of LCEs.« less

A general relaxation theory of simple liquids

NASA Technical Reports Server (NTRS)

Merilo, M.; Morgan, E. J.

1973-01-01

A relatively simple relaxation theory to account for the behavior of liquids under dynamic conditions was proposed. The general dynamical equations are similar in form to the phenomenological relaxation equations used in theories of viscoelasticity, however, they differ in that all the coefficients of the present equations are expressed in terms of thermodynamic and molecular quantities. The theory is based on the concept that flow in a liquid distorts both the radial and the velocity distribution functions, and that relaxation equations describing the return of these functions to their isotropic distributions, characterizing a stationary liquid, can be written. The theory was applied to the problems of steady and oscillatory shear flows and to the propagation of longitudinal waves. In all cases classical results are predicted for strain rates, and an expression for the viscosity of a liquid, simular to the Macedo-Litovitz equation, is obtained.

Robust sensor for turbidity measurement from light scattering and absorbing liquids.

PubMed

Kontturi, Ville; Turunen, Petri; Uozumi, Jun; Peiponen, Kai-Erik

2009-12-01

Internationally standardized turbidity measurements for probing solid particles in liquid are problematic in the case of simultaneous light scattering and absorption. A method and a sensor to determine the turbidity in the presence of light absorption are presented. The developed sensor makes use of the total internal reflection of a laser beam at the liquid-prism interface, and the turbidity is assessed using the concept of laser speckle pattern. Using average filtering in speckle data analyzing the observed dynamic speckle pattern, which is due to light scattering from particles and the static speckle due to stray light of the sensor, can be separated from each other. Good correlation between the standard deviation of dynamic speckle and turbidity value for nonabsorbing and for absorbing liquids was observed. The sensor is suggested, for instance, for the measurement of ill-behaved as well as small-volume turbid liquids in both medicine and process industry.

Hydrodynamic cavitation in Stokes flow of anisotropic fluids

NASA Astrophysics Data System (ADS)

Stieger, Tillmann; Agha, Hakam; Schoen, Martin; Mazza, Marco G.; Sengupta, Anupam

2017-05-01

Cavitation, the nucleation of vapour in liquids, is ubiquitous in fluid dynamics, and is often implicated in a myriad of industrial and biomedical applications. Although extensively studied in isotropic liquids, corresponding investigations in anisotropic liquids are largely lacking. Here, by combining liquid crystal microfluidic experiments, nonequilibrium molecular dynamics simulations and theoretical arguments, we report flow-induced cavitation in an anisotropic fluid. The cavitation domain nucleates due to sudden pressure drop upon flow past a cylindrical obstacle within a microchannel. For an anisotropic fluid, the inception and growth of the cavitation domain ensued in the Stokes regime, while no cavitation was observed in isotropic liquids flowing under similar hydrodynamic parameters. Using simulations we identify a critical value of the Reynolds number for cavitation inception that scales inversely with the order parameter of the fluid. Strikingly, the critical Reynolds number for anisotropic fluids can be 50% lower than that of isotropic fluids.

Designing molecular complexes using free-energy derivatives from liquid-state integral equation theory

NASA Astrophysics Data System (ADS)

Mrugalla, Florian; Kast, Stefan M.

2016-09-01

Complex formation between molecules in solution is the key process by which molecular interactions are translated into functional systems. These processes are governed by the binding or free energy of association which depends on both direct molecular interactions and the solvation contribution. A design goal frequently addressed in pharmaceutical sciences is the optimization of chemical properties of the complex partners in the sense of minimizing their binding free energy with respect to a change in chemical structure. Here, we demonstrate that liquid-state theory in the form of the solute-solute equation of the reference interaction site model provides all necessary information for such a task with high efficiency. In particular, computing derivatives of the potential of mean force (PMF), which defines the free-energy surface of complex formation, with respect to potential parameters can be viewed as a means to define a direction in chemical space toward better binders. We illustrate the methodology in the benchmark case of alkali ion binding to the crown ether 18-crown-6 in aqueous solution. In order to examine the validity of the underlying solute-solute theory, we first compare PMFs computed by different approaches, including explicit free-energy molecular dynamics simulations as a reference. Predictions of an optimally binding ion radius based on free-energy derivatives are then shown to yield consistent results for different ion parameter sets and to compare well with earlier, orders-of-magnitude more costly explicit simulation results. This proof-of-principle study, therefore, demonstrates the potential of liquid-state theory for molecular design problems.

Designing molecular complexes using free-energy derivatives from liquid-state integral equation theory.

PubMed

Mrugalla, Florian; Kast, Stefan M

2016-09-01

Complex formation between molecules in solution is the key process by which molecular interactions are translated into functional systems. These processes are governed by the binding or free energy of association which depends on both direct molecular interactions and the solvation contribution. A design goal frequently addressed in pharmaceutical sciences is the optimization of chemical properties of the complex partners in the sense of minimizing their binding free energy with respect to a change in chemical structure. Here, we demonstrate that liquid-state theory in the form of the solute-solute equation of the reference interaction site model provides all necessary information for such a task with high efficiency. In particular, computing derivatives of the potential of mean force (PMF), which defines the free-energy surface of complex formation, with respect to potential parameters can be viewed as a means to define a direction in chemical space toward better binders. We illustrate the methodology in the benchmark case of alkali ion binding to the crown ether 18-crown-6 in aqueous solution. In order to examine the validity of the underlying solute-solute theory, we first compare PMFs computed by different approaches, including explicit free-energy molecular dynamics simulations as a reference. Predictions of an optimally binding ion radius based on free-energy derivatives are then shown to yield consistent results for different ion parameter sets and to compare well with earlier, orders-of-magnitude more costly explicit simulation results. This proof-of-principle study, therefore, demonstrates the potential of liquid-state theory for molecular design problems.

An Experimental Investigation on the Static Equilibria and Dynamics of Liquid Bridges. Degree Awarded by the University of Alabama, 1997

NASA Technical Reports Server (NTRS)

Resnick, Andrew Howard

1997-01-01

A liquid bridge is a volume of liquid held between two or more solid supports. In the case of small disk supports with a sharp edge, the contact line between the bridge and the support disk will be anchored along the edge of the disk. For these cases the solid presents a geometrical singularity and the contact angle is indeterminate within a given range. This dissertation presents research conducted on liquid bridges with anchored contact lines. The three major topics covered are: determining the role of support geometry on static equilibria, liquid bridge dynamical behavior, and forces exerted by a liquid bridge on a support structure. The work was primarily experimental and conducted in a "Plateau tank" that allowed for the simulation of equivalent low-gravity conditions. The main thrust of the experimental work involved the use of a high resolution optical measurement system for imaging the dynamic zone shape, measurement of the static and dynamic contact angles and non-invasive analysis of excited surface modes. The liquid bridge was manipulated by computer controlled linear actuators which allowed precise control over the physical characteristics of the bridge. Experiments have been carried out to locate a bifurcation point along the maximum volume axisymmetric stability margin. Below the critical slenderness the bifurcation from an axisymmetric to a stable nonaxisymmetric configuration is supercritical. However, above this critical slenderness, the bifurcation is subcritical. A series of experiments analyzed the effect on axisymmetric bridge stability by using support disks of different radii, The shape behavior as transition points were approached, as well as the limiting case of a vanishing support radius was investigated. Experiments were performed to determine the resonant frequencies of axisymmetric bridges subject to lateral vibrations. Anomolous results led to a series of experiments to characterize nonlinearities present in the dynamic bridge shape. Finally, an attempt was made to experimentally measure the force exerted by the bridge on the lower support disk. This was done through use of a force balance apparatus. Particular attention was paid to the behavior of the bridge as the minimum volume stability limit was approached.

Relaxation processes of the liquid crystal ME6N in the isotropic phase studied by Raman scattering experiments

NASA Astrophysics Data System (ADS)

Giorgini, Maria Grazia; Arcioni, Alberto; Polizzi, Ciro; Musso, Maurizio; Ottaviani, Paolo

2004-03-01

We have investigated the Raman profiles of the ν(C≡N) and ν(C=O) vibrational modes of the nematic liquid crystal ME6N (4-cyanophenyl-4'-hexylbenzoate) in the isotropic phase at different temperatures and used them as probes of the dynamics and structural organization of this liquid. The vibrational time correlation functions of the ν(C≡N) mode, rather adequately interpreted within the assumption of exponential modulation function (the Kubo-Rothschild theory), indicate that the system experiences an intermediate dynamical regime that gets only slightly faster with increasing temperature. However, this theory fails in predicting the non-exponential behavior that the time correlation functions manifest in the long time range (t>3 ps). For this reason we have additionally approached the interpretation of vibrational correlation functions in terms of the theory formulated by Rothschild and co-workers for locally structured liquids. The application of this theory reveals that the molecular dynamics in this liquid crystal in the isotropic phase is that deriving from a distribution of differently sized clusters, which narrows as the temperature increases. Even at the highest temperature reached in this study (87 °C above the nematic-isotropic transition), the liquid has not yet achieved the structure of the simple liquid and the dynamics has not reached the limit of the single channel process. The vibrational and orientational relaxations occur in very different time scales. The temperature independence of the orientational dynamics in the whole range from 55 °C to 135 °C has been referred to the nonhydrodynamic behavior of the system, arising when local pseudonematic structures persist for times longer than the orientational relaxation. The occurrence of the process of resonant vibrational energy transfer between the C=O groups of adjacent molecules has been revealed in the isotropic phase by a slightly positive Raman noncoincidence effect in the band associated with the ν(C=O) mode. A qualitative interpretation is tentatively given in terms of partial cancellation of contributions deriving from structures having opposite orientations of their C=O groups.

Long-wave dynamics of an elastic sheet lubricated by a thin liquid film on a wetting substrate

NASA Astrophysics Data System (ADS)

Young, Y.-N.; Stone, H. A.

2017-06-01

The dynamics of an elastic sheet lubricated by a thin liquid film on a wetting solid substrate is examined using both numerical simulations of a long-wave lubrication equation and a quasistatic model. Interactions between the liquid and the wetting substrate are modeled by a disjoining pressure that gives rise to an ultrathin (precursor) film. For a fluid interface without elastic bending stiffness, a flat precursor film may be linearly unstable and evolve towards an equilibrium of a single "drop" connected to a flat ultrathin film. Similar behavior is found when the thin film is covered by an elastic sheet: The sheet deforms, rearranging the thin liquid film, and contributes regulating surface forces such as a bending resistance and/or a tensile force, which may arise from interactions between the sheet and liquid or inextensibility of the sheet. Glasner's quasistatic model [Phys. Fluids 15, 1837 (2003), 10.1063/1.1578076], developed for a liquid film, is adopted to investigate the combined effects of elastic and tensile forces in the sheet on the thin film dynamics. The equilibrium height of the drop is found to vary inversely with the bending rigidity. When the elastic sheet is inextensible (such as a lipid bilayer membrane), a compressive tensile force may occur and the equilibrium film height is dependent less on the bending rigidity and more on the excess area of the membrane. Analyses of the lubrication equation also show that the precursor film transitions monotonically to the core film for tension-dominated dynamics. In contrast, for elasticity-dominated dynamics, a spatial oscillation of film height in the contact line region is found. In addition, elasticity in the sheet causes a sliding motion of the thin film: the contact angle is rendered zero by elasticity, and the contact line moves at a finite speed.

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

Li, Renzhong; Sun, Gang; Xu, Limei, E-mail: limei.xu@pku.edu.cn

A group of materials including water and silicon exhibit many anomalous behaviors, e.g., density anomaly and diffusivity anomaly (increase upon compression). These materials are hypothesized to have a liquid-liquid phase transition (LLPT) and the critical fluctuation in the vicinity of the liquid-liquid critical point is considered as the origin of different anomalies. Liquid gallium was also reported to have a LLPT, yet whether it shows similar water-like anomalies is not yet studied. Using molecular dynamics simulations on a modified embedded-atom model, we study the thermodynamic, dynamic, and structural properties of liquid gallium as well as its LLPT. We find that,more » similar to water-like materials predicted to have the LLPT, gallium also shows different anomalous behaviors (e.g., density anomaly, diffusivity anomaly, and structural anomaly). We also find that its thermodynamic and structural response functions are continuous and show maxima in the supercritical region, the loci of which asymptotically approach to the other and merge to the Widom line. These phenomena are consistent with the supercritical phenomenon in a category of materials with a liquid-liquid critical point, which could be common features in most materials with a LLPT.« less

A Study of Bubble and Slug Gas-Liquid Flow in a Microgravity Environment

NASA Technical Reports Server (NTRS)

McQuillen, J.

2000-01-01

The influence of gravity on the two-phase flow dynamics is obvious.As the gravity level is reduced,there is a new balance between inertial and interfacial forces, altering the behavior of the flow. In bubbly flow,the absence of drift velocity leads to spherical-shaped bubbles with a rectilinear trajectory.Slug flow is a succession of long bubbles and liquid slug carrying a few bubbles. There is no flow reversal in the thin liquid film as the long bubble and liquid slug pass over the film. Although the flow structure seems to be simpler than in normal gravity conditions,the models developed for the prediction of flow behavior in normal gravity and extended to reduced gravity flow are unable to predict the flow behavior correctly.An additional benefit of conducting studies in microgravity flows is that these studies aide the development of understanding for normal gravity flow behavior by removing the effects of buoyancy on the shape of the interface and density driven shear flows between the gas and the liquid phases. The proposal calls to study specifically the following: 1) The dynamics of isolated bubbles in microgravity liquid flows will be analyzed: Both the dynamics of spherical isolated bubbles and their dispersion by turbulence, their interaction with the pipe wall,the behavior of the bubbles in accelerated or decelerated flows,and the dynamics of isolated cylindrical bubbles, their deformation in accelerated/decelerated flows (in converging or diverging channels), and bubble/bubble interaction. Experiments will consist of the use of Particle Image Velocimetry (PIV) and Laser Doppler Velocimeters (LDV) to study single spherical bubble and single and two cylindrical bubble behavior with respect to their influence on the turbulence of the surrounding liquid and on the wall 2) The dynamics of bubbly and slug flow in microgravity will be analyzed especially for the role of the coalescence in the transition from bubbly to slug flow (effect of fluid properties and surfactant), to identify clusters that promote coalescence and transition the void fraction distribution in bubbly and slug flow,to measure the wall friction in bubbly flow. These experiments will consist of multiple bubbles type flows and will utilize hot wire and film anemometers to measure liquid velocity and wall shear stress respectively and double fiber optic probes to measure bubble size and velocity as a function of tube radius and axial location.

Experimental and Theoretical Investigations on the Nanoscale Kinetic Friction in Ambient Environmental Conditions.

PubMed

Gueye, Birahima; Zhang, Yan; Wang, Yujuan; Chen, Yunfei

2015-07-08

The liquid lubrication, thermolubricity and dynamic lubricity due to mechanical oscillations are investigated with an atomic force microscope in ambient environmental conditions with different relative humidity (RH) levels. Experimental results demonstrate that high humidity at low-temperature regime enhances the liquid lubricity while at high-temperature regime it hinders the effect of the thermolubricity due to the formation of liquid bridges. Friction response to the dynamic lubricity in both high- and low-temperature regimes keeps the same trends, namely the friction force decreases with increasing the amplitude of the applied vibration on the tip regardless of the RH levels. An interesting finding is that for the dynamic lubricity at high temperature, high-humidity condition leads to the friction forces higher than that at low-humidity condition while at low temperature the opposite trend is observed. An extended two-dimensional dynamic model accounting for the RH is proposed to interpret the frictional mechanism in ambient conditions.

Dynamic covalent chemistry of bisimines at the solid/liquid interface monitored by scanning tunnelling microscopy.

PubMed

Ciesielski, Artur; El Garah, Mohamed; Haar, Sébastien; Kovaříček, Petr; Lehn, Jean-Marie; Samorì, Paolo

2014-11-01

Dynamic covalent chemistry relies on the formation of reversible covalent bonds under thermodynamic control to generate dynamic combinatorial libraries. It provides access to numerous types of complex functional architectures, and thereby targets several technologically relevant applications, such as in drug discovery, (bio)sensing and dynamic materials. In liquid media it was proved that by taking advantage of the reversible nature of the bond formation it is possible to combine the error-correction capacity of supramolecular chemistry with the robustness of covalent bonding to generate adaptive systems. Here we show that double imine formation between 4-(hexadecyloxy)benzaldehyde and different α,ω-diamines as well as reversible bistransimination reactions can be achieved at the solid/liquid interface, as monitored on the submolecular scale by in situ scanning tunnelling microscopy imaging. Our modular approach enables the structurally controlled reversible incorporation of various molecular components to form sophisticated covalent architectures, which opens up perspectives towards responsive multicomponent two-dimensional materials and devices.

[Optimization of extraction technology from Paeoniae Radix Alba using response surface methodology].

PubMed

Jin, Lin; Zhao, Wan-shun; Guo, Qiao-sheng; Zhang, Wen-sheng; Ye, Zheng-liang

2015-08-01

To ensure the stability of chemistry components and the convenience of operation, ultrasound method was chosen to study in this investigation. As the total common peaks area in chromatograms was set to be evaluation index, the influence on the technology caused by extraction time, ethanol concentration and liquid-to-solid ratio was studied by using single factor methodology, and the extraction technology of Paeoniae Radix Alba was optimized by using response surface methodology. The results showed that the extracting results were most affected by ethanol concentration; liquid-to-solid ratio came the second and extraction time thirdly. The optimum ultrasonic-assisted extraction conditions were as follow: the ultrasonic extraction time was 20.06 min, the ethanol concentration in solvent was 72.04%, and the liquid-to-solid ratio was 53.38 mL · g(-1), the predicted value of total common peaks area was 2.1608 x 10(8). Under the extraction conditions after optimization, the total common peaks area was 2.1422 x 10(8), and the relative deviation between the measured and predicted value was 0.86%, so the optimized extraction technology for Paeoniae Radix Alba is suitable and feasible. Besides, for the purpose of extracting more sufficiently and completely, the optimized extraction technology had more advantages than the extraction method recorded in the monogragh of Paeoniae Radix Alba in Chinese Pharmacopoeia, which will come true the assessment and utilization comprehensively.

Rotational dynamics of coumarin-153 and 4-aminophthalimide in 1-ethyl-3-methylimidazolium alkylsulfate ionic liquids: effect of alkyl chain length on the rotational dynamics.

PubMed

Das, Sudhir Kumar; Sarkar, Moloy

2012-01-12

Rotational dynamics of two neutral organic solutes, coumarin-153 (C-153) and 4-aminophthalimide (AP), with only the latter having hydrogen-bond-donating ability, has been investigated in a series of 1-ethyl-3-methylimidazolium alkyl sulfate ionic liquids as a function of temperature. The ionic liquids differ only in the length of the linear alkyl side chain (alkyl = ethyl, butyl, hexyl, and octyl) on the anionic moiety. The present study has been undertaken to examine the role of alkyl side chains on the rotational dynamics of the two solutes in these ionic liquids. Analysis of the results using Stokes-Einstein-Debye hydrodynamic theory indicates that the rotational dynamics of C-153 lies between the stick and slip boundary condition in the ethyl analogue and finally reaches subslip condition as in case of the octyl substituent. The observed rotational behavior of C-153 has been explained on the basis of an increase in the size of the solvent, which offers lower friction for solute rotation. On the other hand, AP shows superstick behavior in the ethyl system and exceeds the stick limit in the octyl derivative. Superstick behavior of AP has been attributed to the specific hydrogen-bonding interaction between AP and the sulfate moiety. Proton NMR investigation confirms the hydrogen-bonding interaction between the N-H hydrogen of AP and the ionic liquid. The decrease in rotational coupling constant values for AP with increasing length of alkyl side chains has been attributed to the decrease in the solute-solvent-specific interaction with an increase in the alkyl side chain length on the sulfate moiety.

A coupled melt-freeze temperature index approach in a one-layer model to predict bulk volumetric liquid water content dynamics in snow

NASA Astrophysics Data System (ADS)

Avanzi, Francesco; Yamaguchi, Satoru; Hirashima, Hiroyuki; De Michele, Carlo

2016-04-01

Liquid water in snow rules runoff dynamics and wet snow avalanches release. Moreover, it affects snow viscosity and snow albedo. As a result, measuring and modeling liquid water dynamics in snow have important implications for many scientific applications. However, measurements are usually challenging, while modeling is difficult due to an overlap of mechanical, thermal and hydraulic processes. Here, we evaluate the use of a simple one-layer one-dimensional model to predict hourly time-series of bulk volumetric liquid water content in seasonal snow. The model considers both a simple temperature-index approach (melt only) and a coupled melt-freeze temperature-index approach that is able to reconstruct melt-freeze dynamics. Performance of this approach is evaluated at three sites in Japan. These sites (Nagaoka, Shinjo and Sapporo) present multi-year time-series of snow and meteorological data, vertical profiles of snow physical properties and snow melt lysimeters data. These data-sets are an interesting opportunity to test this application in different climatic conditions, as sites span a wide latitudinal range and are subjected to different snow conditions during the season. When melt-freeze dynamics are included in the model, results show that median absolute differences between observations and predictions of bulk volumetric liquid water content are consistently lower than 1 vol%. Moreover, the model is able to predict an observed dry condition of the snowpack in 80% of observed cases at a non-calibration site, where parameters from calibration sites are transferred. Overall, the analysis show that a coupled melt-freeze temperature-index approach may be a valid solution to predict average wetness conditions of a snow cover at local scale.

Dynamic Time Multiplexing Fabrication of Holographic Polymer Dispersed Liquid Crystals for Increased Wavelength Sensitivity

NASA Technical Reports Server (NTRS)

Fontecchio, Adam K. (Inventor); Rai, Kashma (Inventor)

2017-01-01

Described herein is a new holographic polymer dispersed liquid crystal (HPDLC) medium with broadband reflective properties, and a new technique for fabrication of broadband HPDLC mediums. The new technique involves dynamic variation of the holography setup during HPDLC formation, enabling the broadening of the HPDLC medium's wavelength response. Dynamic variation of the holography setup may include the rotation and/or translation of one or more motorized stages, allowing for time and spatial, or angular, multiplexing through variation of the incident angles of one or more laser beams on a pre-polymer mixture during manufacture. An HPDLC medium manufactured using these techniques exhibits improved optical response by reflecting a broadband spectrum of wavelengths. A new broadband holographic polymer dispersed liquid crystal thin film polymeric mirror stack with electrically-switchable beam steering capability is disclosed. XXXX Described herein is a new holographic polymer dispersed liquid crystal (HPDLC) medium with broadband reflective properties, and a new technique for fabrication of broadband 10 HPDLC mediums. The new technique involves dynamic variation of the holography setup during HPDLC formation, enabling the broadening of the HPDLC medium's wavelength response. Dynamic variation of the holography setup may include the rotation and/or translation of one or more 15 motorized stages, allowing for time and spatial, or angular, multiplexing through variation of the incident angles of one or more laser beams on a pre-polymer mixture during manufacture. An HPDLC medium manufactured using these techniques exhibits improved optical response by reflecting 20 a broadband spectrum of wavelengths. A new broadband holographic polymer dispersed liquid crystal thin film polymeric mirror stack with electrically switchable beam steering capability is disclosed.

Electrokinetic detection for X-ray spectra of weakly interacting liquids: n-decane and n-nonane.

PubMed

Lam, Royce K; Shih, Orion; Smith, Jacob W; Sheardy, Alex T; Rizzuto, Anthony M; Prendergast, David; Saykally, Richard J

2014-06-21

The introduction of liquid microjets into soft X-ray absorption spectroscopy enabled the windowless study of liquids by this powerful atom-selective high vacuum methodology. However, weakly interacting liquids produce large vapor backgrounds that strongly perturb the liquid signal. Consequently, solvents (e.g., hydrocarbons, ethers, ketones, etc.) and solutions of central importance in chemistry and biology have been inaccessible by this technology. Here we describe a new detection method, upstream detection, which greatly reduces the vapor phase contribution to the X-ray absorption signal while retaining important advantages of liquid microjet sample introduction (e.g., minimal radiation damage). The effectiveness of the upstream detection method is demonstrated in this first study of room temperature liquid hydrocarbons: n-nonane and n-decane. Good agreement with first principles' calculations indicates that the eXcited electron and Core Hole theory adequately describes the subtle interactions in these liquids that perturb the electronic structure of the unoccupied states probed in core-level experiments.