Freezing of Lennard-Jones-type fluids
International Nuclear Information System (INIS)
Khrapak, Sergey A.; Chaudhuri, Manis; Morfill, Gregor E.
2011-01-01
We put forward an approximate method to locate the fluid-solid (freezing) phase transition in systems of classical particles interacting via a wide range of Lennard-Jones-type potentials. This method is based on the constancy of the properly normalized second derivative of the interaction potential (freezing indicator) along the freezing curve. As demonstrated recently it yields remarkably good agreement with previous numerical simulation studies of the conventional 12-6 Lennard-Jones (LJ) fluid [S.A.Khrapak, M.Chaudhuri, G.E.Morfill, Phys. Rev. B 134, 052101 (2010)]. In this paper, we test this approach using a wide range of the LJ-type potentials, including LJ n-6 and exp-6 models, and find that it remains sufficiently accurate and reliable in reproducing the corresponding freezing curves, down to the triple-point temperatures. One of the possible application of the method--estimation of the freezing conditions in complex (dusty) plasmas with ''tunable'' interactions--is briefly discussed.
Evaporation of Lennard-Jones fluids.
Cheng, Shengfeng; Lechman, Jeremy B; Plimpton, Steven J; Grest, Gary S
2011-06-14
Evaporation and condensation at a liquid/vapor interface are ubiquitous interphase mass and energy transfer phenomena that are still not well understood. We have carried out large scale molecular dynamics simulations of Lennard-Jones (LJ) fluids composed of monomers, dimers, or trimers to investigate these processes with molecular detail. For LJ monomers in contact with a vacuum, the evaporation rate is found to be very high with significant evaporative cooling and an accompanying density gradient in the liquid domain near the liquid/vapor interface. Increasing the chain length to just dimers significantly reduces the evaporation rate. We confirm that mechanical equilibrium plays a key role in determining the evaporation rate and the density and temperature profiles across the liquid/vapor interface. The velocity distributions of evaporated molecules and the evaporation and condensation coefficients are measured and compared to the predictions of an existing model based on kinetic theory of gases. Our results indicate that for both monatomic and polyatomic molecules, the evaporation and condensation coefficients are equal when systems are not far from equilibrium and smaller than one, and decrease with increasing temperature. For the same reduced temperature T/T(c), where T(c) is the critical temperature, these two coefficients are higher for LJ dimers and trimers than for monomers, in contrast to the traditional viewpoint that they are close to unity for monatomic molecules and decrease for polyatomic molecules. Furthermore, data for the two coefficients collapse onto a master curve when plotted against a translational length ratio between the liquid and vapor phase.
Thermal conductivity of the Lennard-Jones chain fluid model.
Galliero, Guillaume; Boned, Christian
2009-12-01
Nonequilibrium molecular dynamics simulations have been performed to estimate, analyze, and correlate the thermal conductivity of a fluid composed of short Lennard-Jones chains (up to 16 segments) over a large range of thermodynamic conditions. It is shown that the dilute gas contribution to the thermal conductivity decreases when the chain length increases for a given temperature. In dense states, simulation results indicate that the residual thermal conductivity of the monomer increases strongly with density, but is weakly dependent on the temperature. Compared to the monomer value, it has been noted that the residual thermal conductivity of the chain was slightly decreasing with its length. Using these results, an empirical relation, including a contribution due to the critical enhancement, is proposed to provide an accurate estimation of the thermal conductivity of the Lennard-Jones chain fluid model (up to 16 segments) over the domain 0.8values of the Lennard-Jones chain fluid model merge on the same "universal" curve when plotted as a function of the excess entropy. Furthermore, it is shown that the reduced configurational thermal conductivity of the Lennard-Jones chain fluid model is approximately proportional to the reduced excess entropy for all fluid states and all chain lengths.
Longitudinal and bulk viscosities of Lennard-Jones fluids
Tankeshwar, K.; Pathak, K. N.; Ranganathan, S.
1996-12-01
Expressions for the longitudinal and bulk viscosities have been derived using Green Kubo formulae involving the time integral of the longitudinal and bulk stress autocorrelation functions. The time evolution of stress autocorrelation functions are determined using the Mori formalism and a memory function which is obtained from the Mori equation of motion. The memory function is of hyperbolic secant form and involves two parameters which are related to the microscopic sum rules of the respective autocorrelation function. We have derived expressions for the zeroth-, second-and fourth- order sum rules of the longitudinal and bulk stress autocorrelation functions. These involve static correlation functions up to four particles. The final expressions for these have been put in a form suitable for numerical calculations using low- order decoupling approximations. The numerical results have been obtained for the sum rules of longitudinal and bulk stress autocorrelation functions. These have been used to calculate the longitudinal and bulk viscosities and time evolution of the longitudinal stress autocorrelation function of the Lennard-Jones fluids over wide ranges of densities and temperatures. We have compared our results with the available computer simulation data and found reasonable agreement.
Theoretical prediction of crystallization kinetics of a supercooled Lennard-Jones fluid
Gunawardana, K. G. S. H.; Song, Xueyu
2018-05-01
The first order curvature correction to the crystal-liquid interfacial free energy is calculated using a theoretical model based on the interfacial excess thermodynamic properties. The correction parameter (δ), which is analogous to the Tolman length at a liquid-vapor interface, is found to be 0.48 ± 0.05 for a Lennard-Jones (LJ) fluid. We show that this curvature correction is crucial in predicting the nucleation barrier when the size of the crystal nucleus is small. The thermodynamic driving force (Δμ) corresponding to available simulated nucleation conditions is also calculated by combining the simulated data with a classical density functional theory. In this paper, we show that the classical nucleation theory is capable of predicting the nucleation barrier with excellent agreement to the simulated results when the curvature correction to the interfacial free energy is accounted for.
Application of the RISM theory to Lennard-Jones interaction site molecular fluids
International Nuclear Information System (INIS)
Johnson, E.; Hazoume, R.P.
1979-01-01
It seems that reference interaction site model (RISM) theory atom--atom distribution functions have been obtained directly from the RISM equations only for fused hard sphere molecular fluids. RISM distribution functions for Lennard-Jones interaction site fluids are presented. Results presented suggest that these distribution functions are as accurate as RISM distribution functions for fused hard sphere molecular fluids
RISM theory distribution functions for Lennard--Jones interaction site fluids
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Johnson, E.; Hazoume, R.P.
1978-01-01
Reference interaction site model (RISM) theory distribution functions for Lennard-Jones interaction site fluids are discussed. The comparison with computer simulation results suggests that these distribution functions are as accurate as RISM distribution functions for fused hard sphere molecular fluids
Nonlinear transport processes and fluid dynamics: Cylindrical Couette flow of Lennard-Jones fluids
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Khayat, R.E.; Eu, B.C.
1988-01-01
In this paper we report on calculations of flow profiles for cylindrical Couette flow of a Lennard-Jones fluid. The flow is subjected to a temperature gradient and thermoviscous effects are taken into consideration. We apply the generalized fluid dynamic equations which are provided by the modified moment method for the Boltzmann equation reported previously. The results of calculations are in good agreement with the Monte Carlo direct simulation method by K. Nanbu [Phys. Fluids 27, 2632 (1984)] for most of Knudsen numbers for which the simulation data are available
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Van Zon, Ramses; Ashwin, S S; Cohen, E G D
2008-01-01
To describe short time (picosecond) and small scale (nanometre) transport in fluids, a Green's function approach was recently developed. This approach relies on an expansion of the distribution of single particle displacements around a Gaussian function, yielding an infinite series of correction terms. Applying a recent theorem (van Zon and Cohen 2006 J. Stat. Phys. 123 1–37) shows that for sufficiently small times the terms in this series become successively smaller, so that truncating the series near or at the Gaussian level might provide a good approximation. In this paper, we derive a theoretical estimate for the time scale at which truncating the series at or near the Gaussian level could be supposed to be accurate for equilibrium nanoscale systems. In order to numerically estimate this time scale, the coefficients for the first few terms in the series are determined in computer simulations for a Lennard-Jones (LJ) fluid, an isotopic LJ mixture and a suspension of a LJ-based model of nanoparticles in a LJ fluid. The results suggest that for LJ fluids an expansion around a Gaussian is accurate at time scales up to a picosecond, while for nanoparticles in suspension (a nanofluid), the characteristic time scale up to which the Gaussian is accurate becomes of the order of 5–10 ps. (invited article)
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Kim, Soon-Chul; Lee, Song Hi
2004-01-01
A density functional perturbation approximation (DFPT), which is based both on the fundamental-measure theory (FMT) to the hard-sphere repulsion and on the weighted-density approximations (WDAs) to the attractive contribution, has been proposed for studying the structural properties of model fluids with an attractive part of the potential. The advantage of the present theory is the simplicity of the calculation of the weight function due to the attractive contribution. It has been applied to predict the equilibrium particle density distributions and adsorption isotherms of Lennard-Jones fluids at interfaces. The theoretical results show that the present theory describes quite well the adsorption isotherms of a Lennard-Jones ethane in a graphite slit pore as well as the equilibrium particle density distributions of a Lennard-Jones fluid near a planar slit pore
Crystallisation of a Lennard-Jones fluid by large scale molecular dynamics simulation
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Snook, I.
1998-01-01
Full text: The evolution of the structure of a large system of atoms interacting via a Lennard-Jones pair potential was simulated by the use of the Molecular Dynamics computer simulation technique. The system was initially equilibrated in the one phase region of the phase diagram at a temperature above critical then a temperature quench was performed which placed the system in a region were the single fluid phase was unstable. Quenches to below the triple point temperature gave rise to crystallisation The mechanism and final morphology is shown to depend strongly on the starting conditions e.g. the starting density
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Barbante, Paolo [Dipartimento di Matematica, Politecnico di Milano - Piazza Leonardo da Vinci 32 - 20133 Milano (Italy); Frezzotti, Aldo; Gibelli, Livio [Dipartimento di Scienze e Tecnologie Aerospaziali, Politecnico di Milano - Via La Masa 34 - 20156 Milano (Italy)
2014-12-09
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 deviations 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.
An accurate expression for radial distribution function of the Lennard-Jones fluid
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Morsali, Ali; Goharshadi, Elaheh K.; Ali Mansoori, G.; Abbaspour, Mohsen
2005-01-01
A simple and accurate expression for radial distribution function (RDF) of the Lennard-Jones fluid is presented. The expression explicitly states the RDF as a continuous function of reduced interparticle distance, temperature, and density. It satisfies the limiting conditions of zero density and infinite distance imposed by statistical thermodynamics. The distance dependence of this expression is expressed by an equation which contains 11 adjustable parameters. These parameters are fitted to 353 RDF data, obtained by molecular dynamics calculations, and then expressed as functions of reduced distance, temperature and density. This expression, having a total of 65 constants, reproduces the RDF data with an average root-mean-squared deviation of 0.0152 for the range of state variables of 0.5= * = * = * =ρσ 3 are reduced temperature and density, respectively). The expression predicts the pressure and the internal energy of the Lennard-Jones fluid with an uncertainty that is comparable to that obtained directly from the molecular dynamics simulations
Interaction forces between nanoparticles in Lennard-Jones (L-J) solvents
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Sinha, Indrajit; Mukherjee, Ashim K
2014-01-01
Molecular simulations, such as Monte Carlo (MC) and molecular dynamics (MD) have been recently used for understanding the forces between colloidal nanoparticles that determine the dispersion and stability of nanoparticle suspensions. Herein we review the current status of research in the area of nanoparticles immersed in L-J solvents. The first study by Shinto et al. used large smooth spheres to depict nanoparticles in L-J and soft sphere solvents. The nanoparticles were held fixed at a particular interparticle distance and only the solvents were allowed to equilibrate. Both Van-der-waals and solvation forces were computed at different but fixed interparticle separation. Later Qin and Fitchthorn improved on this model by considering the nanoparticles as collection of molecules, thus taking into the account the effect of surface roughness of nanoparticles. Although the inter particle distance was fixed, the rotation of such nanoparticles with respect to each other was also investigated. Recently, in keeping with the experimental situation, we modified this model by allowing the nanoparticles to move and rotate freely. Solvophilic, neutral and solvophobic interactions between the solvent atoms and those that make up the nanoparticles were modelled. While neutral and solvophobic nanoparticles coalesce even at intermediate distances, solvophilic nanoparticles are more stable in solution due to the formation of a solvent shield
Thermal conductivity of the Lennard-Jones fluid: An empirical correlation
International Nuclear Information System (INIS)
Bugel, Mathilde; Galliero, Guillaume
2008-01-01
In this work, is presented an empirical correlation on the thermal conductivity of the Lennard-Jones fluid based on extensive non-equilibrium molecular dynamics simulations results (103 points). Finite size and cutoff radius effects are investigated and taken into account to develop the correlation. This last, composed of low-density, residual and critical enhancement contributions, is built for a wide range of thermodynamics states, even at the vicinity of the critical point, and yields an average absolute deviation of 1.29% compared to our simulations. In addition, a careful analysis of the different contributions to the microscopic flux is carried out which sheds light on the underlying mechanism of the results. Finally, are discussed the limitations of the proposed model when applied to real simple fluids and mixtures using a standard corresponding states scheme and the van der Waals one-fluid approximation
Shear viscosity of the Lennard-Jones fluid near the triple point: Green-Kubo results
International Nuclear Information System (INIS)
Erpenbeck, J.J.
1988-01-01
The long-standing disagreement over the shear viscosity coefficient of the Lennard-Jones fluid near the triple point is reexamined through a series of very extensive Monte Carlo molecular-dynamics calculations of this transport coefficient based on the Green-Kubo theory. The stress autocorrelation function is shown to exhibit a slow decay, principally in the kinetic-potential and the potential-potential terms, which is large compared with the kinetic-kinetic long-time tail predicted by simple mode-coupling theory. Nonetheless, the viscosity coefficient, exclusive of any correction for this tail for times greater than are accessible numerically, is found to agree with that of Schoen and Hoheisel (who discounted the existence of such a tail) as well as nonequilibrium molecular-dynamics calculations. The large value of the viscosity coefficient found by Levesque and co-workers for 864 particles is brought into statistical agreement with the present results by a modest, but not unrealistic, increase in its statistical uncertainty. The pressure is found to exhibit an anomalous dependence on the size of the system, but the viscosity as well as the self-diffusion constant appear to be linear in the inverse of the number of particles, within the precision of our calculations. The viscosity coefficient, including a long-time-tail contribution based on the extended mode-coupling theory is (3.796 +- 0.068)σepsilon-c/m)/sup 1/2/ for the Lennard-Jones potential, fitted to a cubic spline, and (3.345 +- 0.068)σepsilon-c/m)/sup 1/2/ for the potential truncated at 2.5σ
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Mulero, A.; Cuadros, F; Faundez, C.A.
1999-01-01
Vapour-liquid equilibrium properties for both three- and two-dimensional Lennard-Jones fluids were obtained using simple cubic-in-density equations of state proposed by the authors. Results were compared with those obtained by other workers from computer simulations and also with results given by other more complex semi-theoretical or semi-empirical equations of state. In the three-dimensional case good agreement is found for all properties and all temperatures. In the two-dimensional case only the coexistence densities were compared, producing good agreement for low temperatures only. The present work is the first to give numerical data for the vapour-liquid equilibrium properties of Lennard-Jones fluids calculated from equations of state. Copyright (1999) CSIRO Australia
Liquid-vapour phase behaviour of a polydisperse Lennard-Jones fluid
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Wilding, Nigel B; Sollich, Peter
2005-01-01
We describe a simulation study of the liquid-vapour phase behaviour of a model polydisperse fluid. Particle interactions are given by a Lennard-Jones potential in which polydispersity features both in the particle sizes and the amplitude of their interactions. We address the computational problem of accurately locating the cloud curve for such a system using Monte Carlo simulations within the grand canonical ensemble. The strongly nonlinear variation of the fractional volumes of the phases across the coexistence region precludes naive extrapolation to determine the cloud point density. Instead we propose an improved estimator for the cloud point location and use scaling arguments to predicts its finite-size behaviour. Excellent agreement is found with the simulation results. Application of the method reveals that the measured cloud curve is highly sensitive to the presence of large particles, even when they are extremely rare. This finding is expected to have implications for the reproducibility of experimentally measured phase diagrams in colloids and polymers
Fowler's approximation for the surface tension and surface energy of Lennard-Jones fluids revisited
International Nuclear Information System (INIS)
Mulero, A; Galan, C; Cuadros, F
2003-01-01
We present a detailed study of the validity of Fowler's approximation for calculating the surface tension and the surface energy of Lennard-Jones fluids. To do so, we consider three different explicit analytical expressions for the radial distribution function (RDF), including one proposed by our research group, together with very accurate expressions for the liquid and vapour densities, also proposed by our group. The calculation of the surface tension from the direct correlation function using both the Percus-Yevick and the hypernetted-chain approximations is also considered. Finally, our results are compared with those obtained by other authors by computer simulations or through relevant theoretical approximations. In particular, we consider the analytical expression proposed by Kalikmanov and Hofmans (1994 J. Phys.: Condens. Matter 6 2207-14) for the surface tension. Our results indicate that the values for the surface energy in Fowler's approximation obtained by other authors are adequate, and can be calculated from the RDF models. For the surface tension, however, the values considered as valid in previous works seem to be incorrect. The correct values can be obtained from our model for the RDF or from the Kalikmanov and Hofmans expression with suitable inputs
Oh, Inrok; Choi, Saehyun; Jung, YounJoon; Kim, Jun Soo
2015-08-28
Phase separation in a biological cell nucleus occurs in a heterogeneous environment filled with a high density of chromatins and thus it is inevitably influenced by interactions with chromatins. As a model system of nuclear body formation in a cell nucleus filled with chromatins, we simulate the phase separation of a low-density Lennard-Jones (LJ) fluid interacting with a long, condensed polymer chain. The influence of the density variation of LJ particles above and below the phase boundary and the role of attractive interactions between LJ particles and polymer segments are investigated at a fixed value of strong self-interaction between LJ particles. For a density of LJ particles above the phase boundary, phase separation occurs and a dense domain of LJ particles forms irrespective of interactions with the condensed polymer chain whereas its localization relative to the polymer chain is determined by the LJ-polymer attraction strength. Especially, in the case of moderately weak attractions, the domain forms separately from the polymer chain and subsequently associates with the polymer chain. When the density is below the phase boundary, however, the formation of a dense domain is possible only when the LJ-polymer attraction is strong enough, for which the domain grows in direct contact with the interacting polymer chain. In this work, different growth behaviors of LJ particles result from the differences in the density of LJ particles and in the LJ-polymer interaction, and this work suggests that the distinct formation of activity-dependent and activity-independent nuclear bodies (NBs) in a cell nucleus may originate from the differences in the concentrations of body-specific NB components and in their interaction with chromatins.
Bazhenov, Alexiev M.; Heyes, David M.
1990-01-01
The thermodynamics, structure, and transport coefficients, as defined by the Green-Kubo integrals, of the one-dimensional Lennard-Jones fluid are evaluated for a wide range of state points by molecular dynamics computer simulation. These calculations are performed for the first time for thermal conductivity and the viscosity. We observe a transition from hard-rod behavior at low number density to harmonic-spring fluid behavior in the close-packed limit. The self-diffusion coefficient decays with increasing density to a finite limiting value. The thermal conductivity increases with density, tending to ∞ in the close-packed limit. The viscosity in contrast maximizes at intermediate density, tending to zero in the zero density and close-packed limits.
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Adebayo, G.A.; Anusionwu, B.C.; Njah, A.N.; Adeniran, O.J.; Mathew, B.; Sunmonu, R.S.
2009-01-01
Arising from the inability of theoretical calculations to give accurate descriptions of (shear) viscosity in rare gases at high densities, we investigated the likely cause of discrepancy between theory and experiments. Molecular Dynamics simulations were performed to calculate transport coefficients and collision frequency of rare gases at high densities and different temperatures using a Lennard-Jones modelled pair potential. The results, when compared with experiments show an underestimation of the viscosity calculated through the Green-Kubo formalism, but in agreement with some other calculations performed by other groups. In the present work the origin of the underestimation is considered. Analyses of the transport coefficients show a very high collision frequency which suggests an atom may spend much less time in the neighbourhood of the fields of force of another atom and that the distribution in the systems studied adjusts itself to a nearly Maxwellian type which resulted in a locally and temporarily slowly varying temperature. We show that the time spent in the fields of force is so small compared with relaxation time thereby leading to a possible reduction in local velocity auto-correlation between atoms. (author)
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Staśkiewicz, B.; Okrasiński, W.
2012-01-01
We propose a simple analytical form of the vapor–liquid equilibrium curve near the critical point for Lennard-Jones fluids. Coexistence densities curves and vapor pressure have been determined using the Van der Waals and Dieterici equation of state. In described method the Bernoulli differential equations, critical exponent theory and some type of Maxwell's criterion have been used. Presented approach has not yet been used to determine analytical form of phase curves as done in this Letter. Lennard-Jones fluids have been considered for analysis. Comparison with experimental data is done. The accuracy of the method is described. -- Highlights: ► We propose a new analytical way to determine the VLE curve. ► Simple, mathematically straightforward form of phase curves is presented. ► Comparison with experimental data is discussed. ► The accuracy of the method has been confirmed.
Fowler's approximation for the surface tension and surface energy of Lennard-Jones fluids revisited
Energy Technology Data Exchange (ETDEWEB)
Mulero, A [Departamento de Fisica, Universidad de Extremadura, 06071-Badajoz (Spain); Galan, C [Departamento de Fisica, Universidad de Extremadura, 06071-Badajoz (Spain); Cuadros, F [Departamento de Fisica, Universidad de Extremadura, 06071-Badajoz (Spain)
2003-04-16
We present a detailed study of the validity of Fowler's approximation for calculating the surface tension and the surface energy of Lennard-Jones fluids. To do so, we consider three different explicit analytical expressions for the radial distribution function (RDF), including one proposed by our research group, together with very accurate expressions for the liquid and vapour densities, also proposed by our group. The calculation of the surface tension from the direct correlation function using both the Percus-Yevick and the hypernetted-chain approximations is also considered. Finally, our results are compared with those obtained by other authors by computer simulations or through relevant theoretical approximations. In particular, we consider the analytical expression proposed by Kalikmanov and Hofmans (1994 J. Phys.: Condens. Matter 6 2207-14) for the surface tension. Our results indicate that the values for the surface energy in Fowler's approximation obtained by other authors are adequate, and can be calculated from the RDF models. For the surface tension, however, the values considered as valid in previous works seem to be incorrect. The correct values can be obtained from our model for the RDF or from the Kalikmanov and Hofmans expression with suitable inputs.
International Nuclear Information System (INIS)
Erpenbeck, J.J.
1987-01-01
We apply the so-called ''synthetic'' nonequilibrium molecular-dynamics method to the calculation of the self-diffusion constant of a Lennard-Jones fluid at a number density of 0.85/σ 3 and a temperature of 1.08 epsilon-c/k/sub B/ (where epsilon-c and σ are the energy and length parameters of the potential and k/sub B/ is the Boltzmann constant). By comparing with the Green-Kubo calculation for the same state of the system and for the same number of particles, N, we find the latter calculation to yield more precise values of the self-diffusion constant for a given number of molecular-dynamics time steps. Even at small values of the diffusion current, a nontrivial time is needed for the nonequilibrium calculation to reach the steady state. For larger values of the driving force, the steady-state flow appears to become unstable and evidence of a secondary flow pattern is presented. The presence of these instabilities acts as a limit to the range of the driving force for which the steady-state method can be applied. With increasing N the range of stable values of the diffusion current density decreases. For the Green-Kubo calculations, the N dependence of the self-diffusion constant is found to be anomalous for N = 108, with the 1/N dependence only exhibited for at least 500 particles. The nonequilibrium results, while approximately independent of N for 108 and 500 particles, are found to have a similar anomalous N dependence when we extend the calculations to 1372 particles, thereby bringing the Green-Kubo and nonequilibrium results into agreement in the large-system limit
An EQT-based cDFT approach for a confined Lennard-Jones fluid mixture
Energy Technology Data Exchange (ETDEWEB)
Motevaselian, M. H.; Mashayak, S. Y.; Aluru, N. R., E-mail: aluru@illinois.edu [Department of Mechanical Science and Engineering, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801 (United States)
2015-09-28
Empirical potential-based quasi-continuum theory (EQT) provides a route to incorporate atomistic detail into continuum framework such as the Nernst-Planck equation. EQT can also be used to construct a grand potential functional for classical density functional theory (cDFT). The combination of EQT and cDFT provides a simple and fast approach to predict the inhomogeneous density, potential profiles, and thermodynamic properties of confined fluids. We extend the EQT-cDFT approach to confined fluid mixtures and demonstrate it by simulating a mixture of methane and hydrogen inside slit-like channels of graphene. We show that the EQT-cDFT predictions for the structure of the confined fluid mixture compare well with the molecular dynamics simulation results. In addition, our results show that graphene slit nanopores exhibit a selective adsorption of methane over hydrogen.
International Nuclear Information System (INIS)
Costigliola, Lorenzo; Schrøder, Thomas B.; Dyre, Jeppe C.
2016-01-01
The recent theoretical prediction by Maimbourg and Kurchan [e-print http://arxiv.org/abs/1603.05023 (2016)] that for regular pair-potential systems the virial potential-energy correlation coefficient increases towards unity as the dimension d goes to infinity is investigated for the standard 12-6 Lennard-Jones fluid. This is done by computer simulations for d = 2, 3, 4 going from the critical point along the critical isotherm/isochore to higher density/temperature. In both cases the virial potential-energy correlation coefficient increases significantly. For a given density and temperature relative to the critical point, with increasing number of dimension the Lennard-Jones system conforms better to the hidden-scale-invariance property characterized by high virial potential-energy correlations (a property that leads to the existence of isomorphs in the thermodynamic phase diagram, implying that it becomes effectively one-dimensional in regard to structure and dynamics). The present paper also gives the first numerical demonstration of isomorph invariance of structure and dynamics in four dimensions. Our findings emphasize the need for a universally applicable 1/d expansion in liquid-state theory; we conjecture that the systems known to obey hidden scale invariance in three dimensions are those for which the yet-to-be-developed 1/d expansion converges rapidly.
Phase diagram of a modified Lennard-Jones system
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Sakagami, Takahiro; Fuchizaki, Kazuhiro
2010-01-01
The well-known Lennard-Jones potential is modified in such a way that it smoothly vanishes at a certain distance. A system whose interparticle interaction is given by such a potential is referred to as a modified Lennard-Jones system, and is served as a standard system describing simple solids and fluids. A phase diagram is determined based on the free energies obtained through thermodynamic integration.
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Vogelsang, R.; Hoheisel, C.
1987-01-01
For a large region of dense fluid states of a Lennard-Jones system, they have calculated the friction coefficient by the force autocorrelation function of a Brownian-type particle by molecular dynamics (MD). The time integral over the force autocorrelation function showed an interesting behavior and the expected plateau value when the mass of the Brownian particle was chosen to be about a factor of 100 larger than the mass of the fluid particle. Sufficient agreement was found for the friction coefficient calculated by this way and that obtained by calculations of the self-diffusion coefficient using the common relation between these coefficients. Furthermore, a modified friction coefficient was determined by integration of the force autocorrelation function up to the first maximum. This coefficient can successfully be used to derive a reasonable soft part of the friction coefficient necessary for the Rice-Allnatt approximation for the shear velocity and simple liquids
Vogelsang, R.; Hoheisel, C.
1987-02-01
Molecular-dynamics (MD) calculations are reported for three thermodynamic states of a Lennard-Jones fluid. Systems of 2048 particles and 105 integration steps were used. The transverse current autocorrelation function, Ct(k,t), has been determined for wave vectors of the range 0.5viscosities which showed a systematic behavior as a function of k. Extrapolation to the hydrodynamic region at k=0 gave shear viscosity coefficients in good agreement with direct Green-Kubo results obtained in previous work. The two-exponential model fit for the memory function proposed by other authors does not provide a reasonable description of the MD results, as the fit parameters show no systematic wave-vector dependence, although the Ct(k,t) functions are somewhat better fitted. Similarly, the semiempirical interpolation formula for the decay time based on the viscoelastic concept proposed by Akcasu and Daniels fails to reproduce the correct k dependence for the wavelength range investigated herein.
Lennard-Jones fluids in two-dimensional nano-pores. Multi-phase coexistence and fluid structure
Yatsyshin, Petr; Savva, Nikos; Kalliadasis, Serafim
2014-03-01
We present a number of fundamental findings on the wetting behaviour of nano-pores. A popular model for fluid confinement is a one-dimensional (1D) slit pore formed by two parallel planar walls and it exhibits capillary condensation (CC): a first-order phase transition from vapour to capillary-liquid (Kelvin shift). Capping such a pore at one end by a third orthogonal wall forms a prototypical two-dimensional (2D) pore. We show that 2D pores possess a wetting temperature such that below this temperature CC remains of first order, above it becomes a continuous phase transition manifested by a slab of capillary-liquid filling the pore from the capping wall. Continuous CC exhibits hysteresis and can be preceded by a first-order capillary prewetting transition. Additionally, liquid drops can form in the corners of the 2D pore (remnant of 2D wedge prewetting). The three fluid phases, vapour, capillary-liquid slab and corner drops, can coexist at the pore triple point. Our model is based on the statistical mechanics of fluids in the density functional formulation. The fluid-fluid and fluid-substrate interactions are dispersive. We analyze in detail the microscopic fluid structure, isotherms and full phase diagrams. Our findings also suggest novel ways to control wetting of nano-pores. We are grateful to the European Research Council via Advanced Grant No. 247031 for support.
Hoheisel, C.
1988-09-01
Equilibrium molecular dynamics calculations with constraints have been performed for model liquids SF6 and CF4. The computations were carried out with four- and six-center Lennard-Jones potentials and up to 2×105 integration steps. Shear, bulk viscosity and the thermal conductivity have been calculated with use of Green-Kubo relations in the formulation of ``molecule variables.'' Various thermodynamic states were investigated. For SF6, a detailed comparison with experimental data was possible. For CF4, the MD results could only be compared with experiment for one liquid state. For the latter liquid, a complementary comparison was performed using MD results obtained with a one-center Lennard-Jones potential. A limited test of the particle number dependence of the results is presented. Partial and total correlations functions are shown and discussed with respect to findings obtained for the one-center Lennard-Jones liquid.
Glass of monatomic Lennard-Jones system at nanoscale
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Vo Van Hoang
2010-01-01
Structure and stability of glass of monatomic Lennard-Jones (LJ) system at nanoscale compared with those of the bulk counterparts have been studied using the classical molecular dynamics (MD) method. Models have been obtained by cooling from the melts. Structure of the systems was analyzed via radial distribution function (RDF), interatomic distances, the Honeycutt-Andersen analysis and coordination number distributions. Surface and core structures of LJ nanoparticles have been analyzed in details. Density dependence and cooling rate effects on structure of the systems have been found and discussed. In addition, size dependence of structure and properties of nanoparticles has been analyzed in detail. Indeed, we found glass formation in monatomic LJ systems; however, their stability is not high. Evolution of structure and thermodynamics of the systems upon cooling from the melts was found. We also discussed annealing-induced crystallization of LJ glass.
Karbowniczek, Paweł; Chrzanowska, Agnieszka
2017-11-01
A two-dimensional Lennard-Jones system in a circular and rotating container has been studied by means of molecular dynamics technique. A nonequilibrium transition to the rotating stage has been detected in a delayed time since an instant switching of the frame rotation. This transition is attributed to the increase of the density at the wall because of the centrifugal force. At the same time the phase transition occurs, the inner system changes its configuration of the solid-state type into the liquid type. Impact of angular frequency and molecular roughness on the transport properties of the nonrotating and rotating systems is analyzed.
Thermodynamic equivalence between the Lennard-Jones and hard-core attractive Yukawa systems
International Nuclear Information System (INIS)
Kadiri, Y.; Albaki, R.; Bretonnet, J.L.
2008-01-01
The investigation of the thermodynamic properties of the Lennard-Jones (LJ) fluid is made by means of a system of particles interacting with a potential of hard-core plus attractive Yukawa tail (HCY). Due to the similarity between the LJ potential and the HCY potential in its overall form, it is worthwhile seeking to approximate the LJ potential in much the same way that the hard-sphere reference potential has been so used. The study consists in describing the thermodynamics of the LJ fluid in terms of the equivalent HCY system, whose the properties are known accurately, by means of mapping the thermodynamic quantities for the HCY potential parameters. The method is feasible owing to a convenient analytical expression of the Helmholtz free energy from the mean-spherical approximation expanded in power of the inverse temperature. Two different procedures are used to determine the parameters of the HCY potential as a function of the thermodynamic states: one is based on the simultaneous fits of pressure and internal energy of the LJ system and the other uses the concept of collision frequency. The reasonable homogeneity of the results in both procedures of mapping makes that the HCY potential is a very good reference system, whose the proposed theoretical expressions can be used confidently to predict the thermodynamic properties of more realistic potentials
Formation of global energy minimim structures in the growth process of Lennard-Jones clusters
DEFF Research Database (Denmark)
Solov'yov, Ilia; Koshelev, Andrey; Shutovich, Andrey
2003-01-01
that in this way all known global minimum structures of the Lennard-Jones (LJ) clusters can be found. Our method provides an efficient tool for the calculation and analysis of atomic cluster structure. With its use we justify the magic numbers sequence for the clusters of noble gases atoms and compare...
Phase behavior of the 38-atom Lennard-Jones cluster
International Nuclear Information System (INIS)
Sehgal, Ray M.; Maroudas, Dimitrios; Ford, David M.
2014-01-01
We have developed a coarse-grained description of the phase behavior of the isolated 38-atom Lennard-Jones cluster (LJ 38 ). The model captures both the solid-solid polymorphic transitions at low temperatures and the complex cluster breakup and melting transitions at higher temperatures. For this coarse model development, we employ the manifold learning technique of diffusion mapping. The outcome of the diffusion mapping analysis over a broad temperature range indicates that two order parameters are sufficient to describe the cluster's phase behavior; we have chosen two such appropriate order parameters that are metrics of condensation and overall crystallinity. In this well-justified coarse-variable space, we calculate the cluster's free energy landscape (FEL) as a function of temperature, employing Monte Carlo umbrella sampling. These FELs are used to quantify the phase behavior and onsets of phase transitions of the LJ 38 cluster
Effect of Energy Polydispersity on the Nature of Lennard-Jones Liquids
Ingebrigtsen, Trond S.; Tanaka, Hajime
2016-01-01
In the companion paper [T. S. Ingebrigtsen and H. Tanaka, J. Phys. Chem. B 119, 11052 (2015)] the effect of size polydispersity on the nature of Lennard-Jones (LJ) liquids, which represent most molecular liquids without hydrogen bonds, was studied. More specifically, it was shown that even highly size polydisperse LJ liquids are Roskilde-simple (RS) liquids. RS liquids are liquids with strong correlation between constant volume equilibrium fluctuations of virial and potential energy and are s...
DEFF Research Database (Denmark)
Friisberg, Ida Marie; Costigliola, Lorenzo; Dyre, Jeppe C.
2017-01-01
This paper investigates the relation between the density-scaling exponent γ and the virial potentialenergy coefficient R at several thermodynamic state points in three dimensions for the generalized (2n, n) Lennard-Jones (LJ) system for n = 4, 9, 12, 18, as well as for the standard n = 6 LJ syste...
Thermal decay of Lennard-Jones clusters
International Nuclear Information System (INIS)
Garzon, I.L.; Avalos-Borja, M.
1989-01-01
The decay mechanisms of argon clusters have been studied using molecular dynamics simulations and Lennard-Jones potentials. Heating up processes were applied to Ar 13 up to temperatures in the melting region. In this range of temperatures large fluctuations in the mean kinetic energy of the system are present and a sequential evaporation is observed. The thermal decay of these aggregates occurs in a time scale of nanoseconds. (orig.)
Evaporation of Lennard-Jones clusters
International Nuclear Information System (INIS)
Roman, C.E.; Garzon, I.L.
1991-01-01
Extensive molecular dynamics simulations have been done to study the evaporation of a 13-atom Lennard-Jones cluster. The survival probability and the evaporative lifetime are calculated as a function of the cluster total energy from a classical trajectory analysis. The results are interpreted in terms of the RRK theory of unimolecular dissociation. The calculation of the binding energy of the evaporated species from the evaporation rate and the average kinetic energy release is discussed. (orig.)
Water in the presence of inert Lennard-Jones obstacles
Kurtjak, Mario; Urbic, Tomaz
2014-04-01
Water confined by the presence of a 'sea' of inert obstacles was examined. In the article, freely mobile two-dimensional Mercedes-Benz (MB) water put to a disordered, but fixed, matrix of Lennard-Jones disks was studied by the Monte Carlo computer simulations. For the MB water molecules in the matrix of Lennard-Jones disks, we explored the structures, hydrogen-bond-network formation and thermodynamics as a function of temperature and size and density of matrix particles. We found that the structure of model water is perturbed by the presence of the obstacles. Density of confined water, which was in equilibrium with the bulk water, was smaller than the density of the bulk water and the temperature dependence of the density of absorbed water did not show the density anomaly in the studied temperature range. The behaviour observed as a consequence of confinement is similar to that of increasing temperature, which can for a matrix lead to a process similar to capillary evaporation. At the same occupancy of space, smaller matrix molecules cause higher destruction effect on the absorbed water molecules than the bigger ones. We have also tested the hypothesis that at low matrix densities the obstacles induce an increased ordering and 'hydrogen bonding' of the MB model molecules, relative to pure fluid, while at high densities the obstacles reduce MB water structuring, as they prevent the fluid to form good 'hydrogen-bonding' networks. However, for the size of matrix molecules similar to that of water, we did not observe this effect.
Contact angle of sessile drops in Lennard-Jones systems.
Becker, Stefan; Urbassek, Herbert M; Horsch, Martin; Hasse, Hans
2014-11-18
Molecular dynamics simulations are used for studying the contact angle of nanoscale sessile drops on a planar solid wall in a system interacting via the truncated and shifted Lennard-Jones potential. The entire range between total wetting and dewetting is investigated by varying the solid-fluid dispersive interaction energy. The temperature is varied between the triple point and the critical temperature. A correlation is obtained for the contact angle in dependence of the temperature and the dispersive interaction energy. Size effects are studied by varying the number of fluid particles at otherwise constant conditions, using up to 150,000 particles. For particle numbers below 10,000, a decrease of the contact angle is found. This is attributed to a dependence of the solid-liquid surface tension on the droplet size. A convergence to a constant contact angle is observed for larger system sizes. The influence of the wall model is studied by varying the density of the wall. The effective solid-fluid dispersive interaction energy at a contact angle of θ = 90° is found to be independent of temperature and to decrease linearly with the solid density. A correlation is developed that describes the contact angle as a function of the dispersive interaction, the temperature, and the solid density. The density profile of the sessile drop and the surrounding vapor phase is described by a correlation combining a sigmoidal function and an oscillation term.
DEFF Research Database (Denmark)
Cotterill, Rodney M J; Madsen, J.
1986-01-01
Sections of configuration space for Lennard-Jones matter were obtained by probing all the normal-mode energy profiles, following diagonalization of the dynamical matrix for a 240-particle system. For the crystal and sufficiently cold glass, these are single welled, whereas increasing numbers...... of double wells occur as the glass is warmed toward the fluid. This indicates that there might be a fundamental difference between the topologies of the constant-potential-energy hypersurfaces of crystalline and noncrystalline Lennard-Jones matter....
Scaling of the dynamics of flexible Lennard-Jones chains
DEFF Research Database (Denmark)
Veldhorst, Arno; Dyre, Jeppe C.; Schrøder, Thomas
2015-01-01
The previous paper [A. A. Veldhorst et al., J. Chem. Phys. 141, 054904 (2014)] demonstrated that the isomorph theory explains the scaling properties of a liquid of flexible chains consisting of ten Lennard-Jones particles connected by rigid bonds. We here investigate the same model with harmonic......, dynamics, and the excess entropy are invariant. The Lennard-Jones chain liquid with harmonic bondsdoes have curves in the phase diagram along which the structure and dynamics are invariant. The excess entropy is not invariant on these curves, which we refer to as “pseudoisomorphs.” In particular......, this means that Rosenfeld’s excess-entropy scaling (the dynamics being a function of excess entropy only) does not apply for the Lennard-Jones chain with harmonic bonds...
Cluster fusion algorithm: application to Lennard-Jones clusters
DEFF Research Database (Denmark)
Solov'yov, Ilia; Solov'yov, Andrey V.; Greiner, Walter
2006-01-01
paths up to the cluster size of 150 atoms. We demonstrate that in this way all known global minima structures of the Lennard-Jones clusters can be found. Our method provides an efficient tool for the calculation and analysis of atomic cluster structure. With its use we justify the magic number sequence......We present a new general theoretical framework for modelling the cluster structure and apply it to description of the Lennard-Jones clusters. Starting from the initial tetrahedral cluster configuration, adding new atoms to the system and absorbing its energy at each step, we find cluster growing...... for the clusters of noble gas atoms and compare it with experimental observations. We report the striking correspondence of the peaks in the dependence of the second derivative of the binding energy per atom on cluster size calculated for the chain of the Lennard-Jones clusters based on the icosahedral symmetry...
Cluster fusion algorithm: application to Lennard-Jones clusters
DEFF Research Database (Denmark)
Solov'yov, Ilia; Solov'yov, Andrey V.; Greiner, Walter
2008-01-01
paths up to the cluster size of 150 atoms. We demonstrate that in this way all known global minima structures of the Lennard-Jones clusters can be found. Our method provides an efficient tool for the calculation and analysis of atomic cluster structure. With its use we justify the magic number sequence......We present a new general theoretical framework for modelling the cluster structure and apply it to description of the Lennard-Jones clusters. Starting from the initial tetrahedral cluster configuration, adding new atoms to the system and absorbing its energy at each step, we find cluster growing...... for the clusters of noble gas atoms and compare it with experimental observations. We report the striking correspondence of the peaks in the dependence of the second derivative of the binding energy per atom on cluster size calculated for the chain of the Lennard-Jones clusters based on the icosahedral symmetry...
Freezing and melting line invariants of the Lennard-Jones system
DEFF Research Database (Denmark)
Costigliola, Lorenzo; Schrøder, Thomas; Dyre, Jeppe C.
2016-01-01
The invariance of several structural and dynamical properties of the Lennard-Jones (LJ) system along the freezing and melting lines is interpreted in terms of isomorph theory. First the freezing/melting lines of the LJ system are shown to be approximated by isomorphs. Then we show...... that the invariants observed along the freezing and melting isomorphs are also observed on other isomorphs in the liquid and crystalline phases. The structure is probed by the radial distribution function and the structure factor and dynamics are probed by the mean-square displacement, the intermediate scattering...... function, and the shear viscosity. Studying these properties with reference to isomorph theory explains why the known single-phase melting criteria hold, e.g., the Hansen–Verlet and the Lindemann criteria, and why the Andrade equation for the viscosity at freezing applies, e.g., for most liquid metals. Our...
Free energy of the Lennard-Jones solid
Hoef, van der M.A.
2000-01-01
We have determined a simple expression for the absolute Helmholtz free energy of the fcc Lennard-Jones solid from molecular dynamics simulations. The pressure and energy data from these simulations have been fitted to a simple functional form (18 parameters) for densities ranging from around
Scaling of the dynamics of flexible Lennard-Jones chains
DEFF Research Database (Denmark)
Veldhorst, Arno; Dyre, J. C.; Schrøder, Thomas
2014-01-01
functions of excess entropy) which has been observed in simulations of both molecular and polymeric systems. Doing molecular dynamics simulations of flexible Lennard-Jones chains (LJC) with rigid bonds, we here provide the first detailed test of the isomorph theory applied to flexible chain molecules. We...
Equilibrium spherically curved two-dimensional Lennard-Jones systems
Voogd, J.M.; Sloot, P.M.A.; van Dantzig, R.
2005-01-01
To learn about basic aspects of nano-scale spherical molecular shells during their formation, spherically curved two-dimensional N-particle Lennard-Jones systems are simulated, studying curvature evolution paths at zero-temperature. For many N-values (N < 800) equilibrium configu- rations are traced
Cell-model prediction of the melting of a Lennard-Jones solid
International Nuclear Information System (INIS)
Holian, B.L.
1980-01-01
The classical free energy of the Lennard-Jones 6-12 solid is computed from a single-particle anharmonic cell model with a correction to the entropy given by the classical correlational entropy of quasiharmonic lattice dynamics. The free energy of the fluid is obtained from the Hansen-Ree analytic fit to Monte Carlo equation-of-state calculations. The resulting predictions of the solid-fluid coexistence curves by this corrected cell model of the solid are in excellent agreement with the computer experiments
Phase diagram of a Lennard-Jones solid
International Nuclear Information System (INIS)
Choi, Y.; Ree, T.; Ree, F.H.
1993-01-01
A phase diagram of a Lennard-Jones solid at kT/ε≥0.8 is constructed by our recent perturbation theory. It shows the stability of the face-centered-cubic phase except within a small pressure and temperature domain, where the hexagonal-close packed phase may occur. The theory predicts anharmonic contributions to the Helmholtz free energy (important to the crystal stability) in good agreement with Monte Carlo data
Single-site Lennard-Jones models via polynomial chaos surrogates of Monte Carlo molecular simulation
Energy Technology Data Exchange (ETDEWEB)
Kadoura, Ahmad, E-mail: ahmad.kadoura@kaust.edu.sa, E-mail: adil.siripatana@kaust.edu.sa, E-mail: shuyu.sun@kaust.edu.sa, E-mail: omar.knio@kaust.edu.sa; Sun, Shuyu, E-mail: ahmad.kadoura@kaust.edu.sa, E-mail: adil.siripatana@kaust.edu.sa, E-mail: shuyu.sun@kaust.edu.sa, E-mail: omar.knio@kaust.edu.sa [Computational Transport Phenomena Laboratory, The Earth Sciences and Engineering Department, The Physical Sciences and Engineering Division, King Abdullah University of Science and Technology, Thuwal 23955-6900 (Saudi Arabia); Siripatana, Adil, E-mail: ahmad.kadoura@kaust.edu.sa, E-mail: adil.siripatana@kaust.edu.sa, E-mail: shuyu.sun@kaust.edu.sa, E-mail: omar.knio@kaust.edu.sa; Hoteit, Ibrahim, E-mail: ibrahim.hoteit@kaust.edu.sa [Earth Fluid Modeling and Predicting Group, The Earth Sciences and Engineering Department, The Physical Sciences and Engineering Division, King Abdullah University of Science and Technology, Thuwal 23955-6900 (Saudi Arabia); Knio, Omar, E-mail: ahmad.kadoura@kaust.edu.sa, E-mail: adil.siripatana@kaust.edu.sa, E-mail: shuyu.sun@kaust.edu.sa, E-mail: omar.knio@kaust.edu.sa [Uncertainty Quantification Center, The Applied Mathematics and Computational Science Department, The Computer, Electrical and Mathematical Sciences and Engineering Division, King Abdullah University of Science and Technology, Thuwal 23955-6900 (Saudi Arabia)
2016-06-07
In this work, two Polynomial Chaos (PC) surrogates were generated to reproduce Monte Carlo (MC) molecular simulation results of the canonical (single-phase) and the NVT-Gibbs (two-phase) ensembles for a system of normalized structureless Lennard-Jones (LJ) particles. The main advantage of such surrogates, once generated, is the capability of accurately computing the needed thermodynamic quantities in a few seconds, thus efficiently replacing the computationally expensive MC molecular simulations. Benefiting from the tremendous computational time reduction, the PC surrogates were used to conduct large-scale optimization in order to propose single-site LJ models for several simple molecules. Experimental data, a set of supercritical isotherms, and part of the two-phase envelope, of several pure components were used for tuning the LJ parameters (ε, σ). Based on the conducted optimization, excellent fit was obtained for different noble gases (Ar, Kr, and Xe) and other small molecules (CH{sub 4}, N{sub 2}, and CO). On the other hand, due to the simplicity of the LJ model used, dramatic deviations between simulation and experimental data were observed, especially in the two-phase region, for more complex molecules such as CO{sub 2} and C{sub 2} H{sub 6}.
A model-adaptivity method for the solution of Lennard-Jones based adhesive contact problems
Ben Dhia, Hachmi; Du, Shuimiao
2018-05-01
The surface micro-interaction model of Lennard-Jones (LJ) is used for adhesive contact problems (ACP). To address theoretical and numerical pitfalls of this model, a sequence of partitions of contact models is adaptively constructed to both extend and approximate the LJ model. It is formed by a combination of the LJ model with a sequence of shifted-Signorini (or, alternatively, -Linearized-LJ) models, indexed by a shift parameter field. For each model of this sequence, a weak formulation of the associated local ACP is developed. To track critical localized adhesive areas, a two-step strategy is developed: firstly, a macroscopic frictionless (as first approach) linear-elastic contact problem is solved once to detect contact separation zones. Secondly, at each shift-adaptive iteration, a micro-macro ACP is re-formulated and solved within the multiscale Arlequin framework, with significant reduction of computational costs. Comparison of our results with available analytical and numerical solutions shows the effectiveness of our global strategy.
Single-site Lennard-Jones models via polynomial chaos surrogates of Monte Carlo molecular simulation
Kadoura, Ahmad Salim
2016-06-01
In this work, two Polynomial Chaos (PC) surrogates were generated to reproduce Monte Carlo (MC) molecular simulation results of the canonical (single-phase) and the NVT-Gibbs (two-phase) ensembles for a system of normalized structureless Lennard-Jones (LJ) particles. The main advantage of such surrogates, once generated, is the capability of accurately computing the needed thermodynamic quantities in a few seconds, thus efficiently replacing the computationally expensive MC molecular simulations. Benefiting from the tremendous computational time reduction, the PC surrogates were used to conduct large-scale optimization in order to propose single-site LJ models for several simple molecules. Experimental data, a set of supercritical isotherms, and part of the two-phase envelope, of several pure components were used for tuning the LJ parameters (ε, σ). Based on the conducted optimization, excellent fit was obtained for different noble gases (Ar, Kr, and Xe) and other small molecules (CH4, N2, and CO). On the other hand, due to the simplicity of the LJ model used, dramatic deviations between simulation and experimental data were observed, especially in the two-phase region, for more complex molecules such as CO2 and C2 H6.
Melting of 2D monatomic solids: Lennard-Jones system
International Nuclear Information System (INIS)
Yi, Y.M.; Guo, Z.C.
1987-09-01
The Lennard-Jones interaction has been introduced into the Collins mix lattice of 2D liquids. By means of rigorous calculation of the total potential and the free area, the Gibbs functions for 2D liquid and solid have been derived. The melting line obtained from the phase transition equation agrees quite well with the result of recent computer simulation experiments. The obtained reduced temperature of the triple point T* t =0.438 agrees with the data measured in experiments of some inert gas monolayers adsorbed on graphite as well as in computer simulation experiments. (author). 11 refs, 7 figs, 3 tabs
Radiation damage in an amorphous Lennard-Jones solid
International Nuclear Information System (INIS)
Chaki, T.K.; Li, J.C.M.
1985-01-01
A molecular-dynamics simulation of radiation damage in an amorphous Lennard-Jones solid has been undertaken. A three-dimensional structure of 685 atoms with periodic boundary conditions was used. An atom was injected inward from the middle of one surface, and as it lost its energy its velocity and position were recorded. The temperature profile around the injection direction was also calculated. The amorphous structure was examined before and after irradiation by calculating the volume distribution of the Voronoi polyhedra and its time evolution. The production of vacancies and interstitials was observed. The interstitials were found to disappear rapidly, and the vacancies slowly. (author)
A Lennard-Jones-like perspective on first order transitions in biological helices
DEFF Research Database (Denmark)
Oskolkov, Nikolay N.; Bohr, Jakob
2013-01-01
Helical structures with Lennard-Jones self-interactions are studied for optimal conformations. For this purpose, their self-energy is analyzed for extrema with respect to the geometric parameters of the helices. It is found that Lennard-Jones helices exhibit a first order phase transition from...
Vacancy behavior in a compressed fcc Lennard-Jones crystal
International Nuclear Information System (INIS)
Beeler, J.R. Jr.
1981-12-01
This computer experiment study concerns the determination of the stable vacancy configuration in a compressed fcc Lennard-Jones crystal and the migration of this defect in a compressed crystal. Isotropic and uniaxial compression stress conditions were studied. The isotropic and uniaxial compression magnitudes employed were 0.94 less than or equal to eta less than or equal to 1.5, and 1.0 less than or equal to eta less than or equal to 1.5, respectively. The site-centered vacancy (SCV) was the stable vacancy configuration whenever cubic symmetry was present. This includes all of the isotropic compression cases and the particular uniaxial compression case (eta = √2) that give a bcc structure. In addition, the SCV was the stable configuration for uniaxial compression eta 1.20, the SV-OP is an extended defect and, therefore, a saddle point for SV-OP migration could not be determined. The mechanism for the transformation from the SCV to the SV-OP as the stable form at eta = 1.29 appears to be an alternating sign [101] and/or [011] shear process
International Nuclear Information System (INIS)
Dowell, F.
1983-01-01
Two average-environment simple cubic lattice models: a refined model and a simple model, both having site-site (segmental) pair Lennard-Jones (LJ) interactions: for molecules composed of rigid cores having semiflexible tails are presented. The calculated values of the following properties at the nematic-isotropic transition for rigid rods of varying length are compared with relevant experimental data for PAA (p-azoxyanisole, or 4,4'-dimethoxyazoxybenzene): temperature, core orientational order parameter, nematic density and volume, relative density change, and relative entropy change. The temperature change as a function of volume change at constant order parameter is also discussed. In general, both LJ models give considerably better quantitative agreement with experiment, especially for the temperature and the relative density change, than do the earlier lattice models with hard repulsions, with or without constant segmental pair interaction energies. In most aspects, these LJ models give good quantitative agreement with experiment. These LJ models elucidate the importance of realistic intermolecular potentials, especially the role of soft repulsions, in describing an order-disorder transition between two condensed phases
Pieprzyk, S.; Brańka, A. C.; Maćkowiak, Sz.; Heyes, D. M.
2018-03-01
The equation of state (EoS) of the Lennard-Jones fluid is calculated using a new set of molecular dynamics data which extends to higher temperature than in previous studies. The modified Benedict-Webb-Rubin (MBWR) equation, which goes up to ca. T ˜ 6, is reparametrized with new simulation data. A new analytic form for the EoS, which breaks the fluid range into two regions with different analytic forms and goes up to ca. T ≃ 35, is also proposed. The accuracy of the new formulas is at least as good as the MBWR fit and goes to much higher temperature allowing it to now encompass the Amagat line. The fitted formula extends into the high temperature range where the system can be well represented by inverse power potential scaling, which means that our specification of the equation of state covers the entire (ρ, T) plane. Accurate analytic fit formulas for the Boyle, Amagat, and inversion curves are presented. Parametrizations of the extrema loci of the isochoric, CV, and isobaric, CP, heat capacities are given. As found by others, a line maxima of CP terminates in the critical point region, and a line of minima of CP terminates on the freezing line. The line of maxima of CV terminates close to or at the critical point, and a line of minima of CV terminates to the right of the critical point. No evidence for a divergence in CV in the critical region is found.
Phase diagram of power law and Lennard-Jones systems: Crystal phases
International Nuclear Information System (INIS)
Travesset, Alex
2014-01-01
An extensive characterization of the low temperature phase diagram of particles interacting with power law or Lennard-Jones potentials is provided from Lattice Dynamical Theory. For power law systems, only two lattice structures are stable for certain values of the exponent (or softness) (A15, body centered cube (bcc)) and two more (face centered cubic (fcc), hexagonal close packed (hcp)) are always stable. Among them, only the fcc and bcc are equilibrium states. For Lennard-Jones systems, the equilibrium states are either hcp or fcc, with a coexistence curve in pressure and temperature that shows reentrant behavior. The hcp solid never coexists with the liquid. In all cases analyzed, for both power law and Lennard-Jones potentials, the fcc crystal has higher entropy than the hcp. The role of anharmonic terms is thoroughly analyzed and a general thermodynamic integration to account for them is proposed
Simulation of depositions of a Lennard-Jones cluster on a crystalline surface
International Nuclear Information System (INIS)
Saitoh, Kuniyasu; Hayakawa, Hisao
2009-01-01
Depositions of amorphous Lennard-Jones clusters on a crystalline surface are numerically investigated. From the results of the molecular dynamics simulation, we found that the deposited clusters exhibit a transition from multilayered adsorption to monolayered adsorption at a critical incident speed. Employing the energy conservation law, we can explain the behavior of the ratio of the number of atoms adsorbed on the substrate to the cluster size. The boundary shape of the deposited cluster depends strongly on the incident speed, and some unstable modes grow during the spread of the deposited cluster on the substrate. We also discuss the wettability between different Lennard-Jones atoms. (author)
Atomic size effect on the formation of ionized cluster beam epitaxy in Lennard-Jones systems
International Nuclear Information System (INIS)
Hsieh Horngming; Averback, R.S.
1991-01-01
Ionized cluster beam deposition is studied by molecular dynamics simulations in which the atomic size of incident cluster atoms is different from the size of substrate atoms. Lennard-Jones interatomic potentials are used for the two-component system. The results provide the morphologies of the overlayers for various atomic sizes and are compared to simulation results of molecular beam epitaxy. (orig.)
International Nuclear Information System (INIS)
Lee, Song Hi
2010-01-01
We presented a molecular dynamics (MD) simulation study of friction behavior between two very massive Brownian particles (BPs) oriented along the z axis with BP centers at -R 12 /2 and R 12 /2 in a Lennard-Jones solvent as a function of the inter-particle separation, R 12 . In order to fix the BPs in space an MD simulation method with the mass of the BP as 10 90 g/mol was employed in which the total momentum of the system was conserved. The cross friction coefficients of x- and y-components are nearly insensitive to R 12 but that of z-component varies with R 12 in good accord with the simple hydrodynamic approximation. On the other hand, the self-friction coefficients are estimated as a very small difference from the single particle friction coefficients, ξ 0 , at all inter-particle separations which agrees with the simple hydrodynamic approximation. Consequently ξ (-) xx is nearly independent of R 12 and equal to its asymptotic value of twice the single particle friction coefficient, and the other relative friction, ξ (-) zz , is in good agreement with the simple hydrodynamic approximation. Molecular theory of Brownian motion of a single heavy particle in a fluid had received a considerable attention in earlier years. After molecular dynamics (MD) simulation technique was utilized, this subject has been widely studied by a variety of MD simulation methods. The common issues here were about the long time behavior of the force and velocity autocorrelation functions, the system size dependent friction coefficient of a massive Brownian particle, and test of the Stokes-Einstein law
DEFF Research Database (Denmark)
D'ovidio, Francesco; Bohr, Henrik; Lindgård, Per-Anker
2005-01-01
We study the propagation of solitons along the hydrogen bonds of an alpha helix. Modeling the hydrogen and peptide bonds with Lennard-Jones potentials, we show that the solitons can appear spontaneously and have long lifetimes. Remarkably, even if no explicit solution is known for the Lennard-Jones...... potential, the solitons can be characterized analytically with a good quantitative agreement using formulas for a Toda potential with parameters fitted to the Lennard-Jones potential. We also discuss and show the robustness of the family of periodic solutions called cnoidal waves, corresponding to phonons...
Molecular dynamics study of the hydration of Lennard-Jones solutes
International Nuclear Information System (INIS)
Geiger, A.; Rahman, A.; Stillinger, F.H.
1979-01-01
In order to clarify the nature of hydrophobic interactions in water, we have used the molecular dynamics simulation method to study a system comprising two Lennard-Jones solute particles and 214 water molecules. Although the solutes were placed initially in contact, forces in the system drive them slightly apart to permit formation of vertex-sharing solvent ''cages.'' Definite orientational preferences have been observed for water molecules in the first solvation layer around the Lennard-Jones solutes; these preferences are loosely reminiscent of structure in clathrates. Nevertheless, substantial local disorder is obviously present. The dynamical data show that translational and rotational motions of solvation--sheath water molecules are perceptibly slower (by at least 20%) than those in pure bulk water
Collision kernels in the eikonal approximation for Lennard-Jones interaction potential
International Nuclear Information System (INIS)
Zielinska, S.
1985-03-01
The velocity changing collisions are conveniently described by collisional kernels. These kernels depend on an interaction potential and there is a necessity for evaluating them for realistic interatomic potentials. Using the collision kernels, we are able to investigate the redistribution of atomic population's caused by the laser light and velocity changing collisions. In this paper we present the method of evaluating the collision kernels in the eikonal approximation. We discuss the influence of the potential parameters Rsub(o)sup(i), epsilonsub(o)sup(i) on kernel width for a given atomic state. It turns out that unlike the collision kernel for the hard sphere model of scattering the Lennard-Jones kernel is not so sensitive to changes of Rsub(o)sup(i) as the previous one. Contrary to the general tendency of approximating collisional kernels by the Gaussian curve, kernels for the Lennard-Jones potential do not exhibit such a behaviour. (author)
Fluctuations and thermodynamic response functions in a Lennard-Jones solid
International Nuclear Information System (INIS)
Li, M.; Johnson, W.L.
1992-01-01
Thermodynamic response functions of a nearest-neighbor Lennard-Jones solid--heat capacity, thermal-expansion coefficient, compressibility, and elastic constants--are calculated directly from fluctuations using molecular-dynamics simulations. The algorithm used is the earlier Parrinello-Rahman molecular dynamics modified to take into account symmetry and rotation invariance of the system under investigation. The convergence is very fast and results are in good agreement with existing Monte Carlo and molecular-dynamics results
Melting in Two-Dimensional Lennard-Jones Systems: Observation of a Metastable Hexatic Phase
International Nuclear Information System (INIS)
Chen, K.; Kaplan, T.; Mostoller, M.
1995-01-01
Large scale molecular dynamics simulations of two-dimensional melting have been carried out using a recently revised Parrinello-Rahman scheme on massively parallel supercomputers. A metastable state is observed between the solid and liquid phases in Lennard-Jones systems of 36 864 and 102 400 atoms. This intermediate state shows the characteristics of the hexatic phase predicted by the theory of Kosterlitz, Thouless, Halperin, Nelson, and Young
Dynamics of an assembly of finite-size Lennard-Jones spheres
International Nuclear Information System (INIS)
Singh, P.
1996-01-01
The time-averaged Fourier spectra of the number density, velocity, and force fields are obtained numerically for an assembly of spherical particles interacting via the Lennard-Jones potential. The magnitude spectra determine the dominant wave numbers, and the phase difference between the Lennard-Jones force and number density spectra determines the nature of the particle dynamics. The latter is used to show that for every wave number k there is a critical frequency ω c (k), such that when ω c (k) the phase difference is π/2 and when ω approx-gt ω c (k) the phase difference is -π/2. The ratio of the frequency and the wave number at which the phase difference changes sign is used to define an effective sound speed for the particle system. The effective sound speed is shown to be a function of the dimensionless wave number, and is locally minimum at the same dimensionless wave numbers for which the static structure factor is minimum. It is also shown that the dynamical response of the particle system for waves with speeds greater than the effective sound speed is similar to the response of the hyperbolic systems of equations, and for waves with speeds smaller than the effective sound speed the response is similar to the response of the elliptic systems. The convection effects are shown to be of the same order of magnitude as the Lennard-Jones forces, and the change of type of the equations from hyperbolic to elliptic occurs when the magnitude of the convection term is comparable to the magnitude of the Lennard-Jones force term. It is also shown that the change of type cannot occur in a theory where the convection term is neglected. copyright 1996 The American Physical Society
Stability of relaxed Lennard-Jones models made of 500 to 6000 atoms
International Nuclear Information System (INIS)
Raoult, B.; Farges, J.; Feraudy, M.F. de; Torchet, G.
1989-01-01
We present a study of the stability of clusters models made of a number N of atoms in the range 500 to 6000 atoms, freely interacting through the Lennard-Jones potential. The potential energy per atom, calculated for relaxed models, shows that stable models belong to an icosahedral sequence when N<1600 and to a decahedral sequence beyond. A coexistence size range of both structures is discussed in connection with experimental results on argon clusters in free jet expansions. (orig.)
Metastability, spectrum, and eigencurrents of the Lennard-Jones-38 network
International Nuclear Information System (INIS)
Cameron, Maria K.
2014-01-01
We develop computational tools for spectral analysis of stochastic networks representing energy landscapes of atomic and molecular clusters. Physical meaning and some properties of eigenvalues, left and right eigenvectors, and eigencurrents are discussed. We propose an approach to compute a collection of eigenpairs and corresponding eigencurrents describing the most important relaxation processes taking place in the system on its way to the equilibrium. It is suitable for large and complex stochastic networks where pairwise transition rates, given by the Arrhenius law, vary by orders of magnitude. The proposed methodology is applied to the network representing the Lennard-Jones-38 cluster created by Wales's group. Its energy landscape has a double funnel structure with a deep and narrow face-centered cubic funnel and a shallower and wider icosahedral funnel. However, the complete spectrum of the generator matrix of the Lennard-Jones-38 network has no appreciable spectral gap separating the eigenvalue corresponding to the escape from the icosahedral funnel. We provide a detailed description of the escape process from the icosahedral funnel using the eigencurrent and demonstrate a superexponential growth of the corresponding eigenvalue. The proposed spectral approach is compared to the methodology of the Transition Path Theory. Finally, we discuss whether the Lennard-Jones-38 cluster is metastable from the points of view of a mathematician and a chemical physicist, and make a connection with experimental works
Analytic Debye-Grüneisen equation of state for a generalized Lennard-Jones solids
Institute of Scientific and Technical Information of China (English)
孙久勋; 吴强; 蔡灵仓; 经福谦
2003-01-01
The approximate method to treat the practical quantum anharmonic solids proposed by Hardy,Lacks and Shukla is reformulated with explicit physical meanings.It is shown that the quantum effect is important at low temperature,it can be treated in the harmonic framework; and the anharmonic effect is important at high temperature and tends to zero at low temperature,it can be treated by using a classical approximation.The alternative formulation is easier for various applications,and is applied to a Debye-Gruneisen solid with the generalized Lennard-Jones intermolecular interaction.The expressions for the Debye temperature and Gruneisen parameter as a function of volume are analytically derived.The analytic equation of state is applied to predict the thermodynamic properties of solid xenon at normal-pressure with the nearest-neighbour Lennard-Jones interaction,and is further applied to research the properties of solid xenon and krypton at high pressure by using an all-neighbour Lennard-Jones interaction.The theoretical results are in agreement with the experiments.
Reinisch, S; Schweiger, K; Pablik, E; Collet-Fenetrier, B; Peyrin-Biroulet, L; Alfaro, I; Panés, J; Moayyedi, P; Reinisch, W
2016-09-01
The Lennard-Jones criteria are considered the gold standard for diagnosing Crohn's disease (CD) and include the items granuloma, macroscopic discontinuity, transmural inflammation, fibrosis, lymphoid aggregates and discontinuous inflammation on histology. The criteria have never been subjected to a formal validation process. To develop a validated and improved diagnostic index based on the items of Lennard-Jones criteria. Included were 328 adult patients with long-standing CD (median disease duration 10 years) from three centres and classified as 'established', 'probable' or 'non-CD' by Lennard-Jones criteria at time of diagnosis. Controls were patients with ulcerative colitis (n = 170). The performance of each of the six diagnostic items of Lennard-Jones criteria was modelled by logistic regression and a new index based on stepwise backward selection and cut-offs was developed. The diagnostic value of the new index was analysed by comparing sensitivity, specificity and accuracy vs. Lennard-Jones criteria. By Lennard-Jones criteria 49% (n = 162) of CD patients would have been diagnosed as 'non-CD' at time of diagnosis (sensitivity/specificity/accuracy, 'established' CD: 0.34/0.99/0.67; 'probable' CD: 0.51/0.95/0.73). A new index was derived from granuloma, fibrosis, transmural inflammation and macroscopic discontinuity, but excluded lymphoid aggregates and discontinuous inflammation on histology. Our index provided improved diagnostic accuracy for 'established' and 'probable' CD (sensitivity/specificity/accuracy, 'established' CD: 0.45/1/0.72; 'probable' CD: 0.8/0.85/0.82), including the subgroup isolated colonic CD ('probable' CD, new index: 0.73/0.85/0.79; Lennard-Jones criteria: 0.43/0.95/0.69). We developed an index based on items of Lennard-Jones criteria providing improved diagnostic accuracy for the differential diagnosis between CD and UC. © 2016 John Wiley & Sons Ltd.
Mirzaeinia, Ali; Feyzi, Farzaneh; Hashemianzadeh, Seyed Majid
2017-12-07
Simple and accurate expressions are presented for the equation of state (EOS) and absolute Helmholtz free energy of a system composed of simple atomic particles interacting through the repulsive Lennard-Jones potential model in the fluid and solid phases. The introduced EOS has 17 and 22 coefficients for fluid and solid phases, respectively, which are regressed to the Monte Carlo (MC) simulation data over the reduced temperature range of 0.6≤T * ≤6.0 and the packing fraction range of 0.1 ≤ η ≤ 0.72. The average absolute relative percent deviation in fitting the EOS parameters to the MC data is 0.06 and 0.14 for the fluid and solid phases, respectively. The thermodynamic integration method is used to calculate the free energy using the MC simulation results. The Helmholtz free energy of the ideal gas is employed as the reference state for the fluid phase. For the solid phase, the values of the free energy at the reduced density equivalent to the close-packed of a hard sphere are used as the reference state. To check the validity of the predicted values of the Helmholtz free energy, the Widom particle insertion method and the Einstein crystal technique of Frenkel and Ladd are employed. The results obtained from the MC simulation approaches are well agreed to the EOS results, which show that the proposed model can reliably be utilized in the framework of thermodynamic theories.
Numerical simulation of pool boiling of a Lennard-Jones liquid
Inaoka, Hajime
2013-09-01
We performed a numerical simulation of pool boiling by a molecular dynamics model. In the simulation, a liquid composed of Lennard-Jones particles in a uniform gravitational field is heated by a heat source at the bottom of the system. The model successfully reproduces the change in regimes of boiling from nucleate boiling to film boiling with the increase of the heat source temperature. We present the pool boiling curve by the model, whose general behavior is consistent with those observed in experiments of pool boiling. © 2013 Elsevier B.V. All rights reserved.
Numerical simulation of pool boiling of a Lennard-Jones liquid
Inaoka, Hajime; Ito, Nobuyasu
2013-01-01
We performed a numerical simulation of pool boiling by a molecular dynamics model. In the simulation, a liquid composed of Lennard-Jones particles in a uniform gravitational field is heated by a heat source at the bottom of the system. The model successfully reproduces the change in regimes of boiling from nucleate boiling to film boiling with the increase of the heat source temperature. We present the pool boiling curve by the model, whose general behavior is consistent with those observed in experiments of pool boiling. © 2013 Elsevier B.V. All rights reserved.
Third-order WKBJ eigenvalues for Lennard-Jones and Varshni V potentials
International Nuclear Information System (INIS)
Kesarwani, R.N.; Varshni, Y.P.
1978-01-01
The WKBJ method is applied to the third order for obtaining the eigenvalues for the fifth potential of Varshni, and the relevant integrals are analytically evaluated. Numerical results are obtained for the Lennard-Jones Potential, which is a special case of the Varshni V potential, and are compared to the results of Harrison and Bernstein obtained by a numerical integration of the wave equation. Error estimates are made. It is shown that for diatomic potentials, the Langer correction is not needed if the WKBJ approximation is carried to second and higher orders. (author)
Self-diffusion coefficients of the metastable Lennard-Jones vapor
International Nuclear Information System (INIS)
Nie Chu; Zhou Youhua; Marlow, W H; Hassan, Y A
2008-01-01
Self-diffusion coefficients of a metastable Lennard-Jones vapor were obtained using the memory function formalism and the frequency moments of the velocity autocorrelation function at reduced temperatures from 0.75 to 1.0. The radial density distribution functions used to evaluate the second, fourth and sixth frequency moments of the velocity autocorrelation function were obtained from the restricted canonical ensemble Monte Carlo simulation (Corti and Debenedetti 1994 Chem. Eng. Sci. 49 2717). The self-diffusion coefficients at reduced temperature 0.75 do not vary monotonically as the density increases, and for the other three temperatures the self-diffusion coefficients vary normally
Self-diffusion coefficients of the metastable Lennard-Jones vapor
Energy Technology Data Exchange (ETDEWEB)
Nie Chu; Zhou Youhua [School of Physics and Information Engineering, Jianghan University, Wuhan 430056 (China); Marlow, W H; Hassan, Y A [Department of Nuclear Engineering, Texas A and M University, College Station, TX 77843 (United States)], E-mail: yhzhou@jhun.edu.cn
2008-10-15
Self-diffusion coefficients of a metastable Lennard-Jones vapor were obtained using the memory function formalism and the frequency moments of the velocity autocorrelation function at reduced temperatures from 0.75 to 1.0. The radial density distribution functions used to evaluate the second, fourth and sixth frequency moments of the velocity autocorrelation function were obtained from the restricted canonical ensemble Monte Carlo simulation (Corti and Debenedetti 1994 Chem. Eng. Sci. 49 2717). The self-diffusion coefficients at reduced temperature 0.75 do not vary monotonically as the density increases, and for the other three temperatures the self-diffusion coefficients vary normally.
Evidence of hexatic phase formation in two-dimensional Lennard-Jones binary arrays
International Nuclear Information System (INIS)
Li, M.; Johnson, W.L.; Goddard, W.A. III
1996-01-01
We report evidence of the hexatic phase formation in Lennard-Jones binary substitutional random arrays from isothermal-isobaric molecular-dynamics simulations. The hexatic phase is analogous to those predicted in Kosterlitz-Thouless theory of melting that is characterized by short-range translational order and quasi-long-range orientational order. At the crystal to hexatic phase transition, dislocation pairs are observed to unbind into isolated dislocations. Further disordering of the hexatic phase, however, does not lead to dissociation of dislocations into disclinations. Instead, the dislocations become clustered and form dislocation networks which results in formation of amorphous phases. copyright 1996 The American Physical Society
The potential energy landscape in the Lennard-Jones binary mixture model
International Nuclear Information System (INIS)
Sampoli, M; Benassi, P; Eramo, R; Angelani, L; Ruocco, G
2003-01-01
The potential energy landscape in the Kob-Andersen Lennard-Jones binary mixture model has been studied carefully from the liquid down to the supercooled regime, from T = 2 down to 0.46. One thousand independent configurations along the time evolution locus have been examined at each temperature investigated. From the starting configuration, we searched for the nearest saddle (or quasi-saddle) and minimum of the potential energy. The vibrational densities of states for the starting and the two derived configurations have been evaluated. Besides the number of negative eigenvalues of the saddles other quantities show some signature of the approach of the dynamical arrest temperature
Molecular dynamics studies of the dynamics of supercooled Lennard-Jones liquids
International Nuclear Information System (INIS)
De Leeuw, S.W.; Brakkee, M.J.D.
1990-01-01
Results are presented of molecular dynamics experiments, in which the Lennard-Jones liquid is cooled isobarically into the metastable temperature region below the freezing temperature. The variation of the density-density and transverse current correlation functions with temperature is studied. We observed a power-law behaviour for the temperature dependence of dynamical properties (viscosity and coefficienty of self-diffusion) with an exponent in good agreement with prediction of mode coupling theories and recent experimental results. (author). 23 refs, 5 figs
Phase Diagram of Kob-Andersen-Type Binary Lennard-Jones Mixtures
Pedersen, Ulf R.; Schrøder, Thomas B.; Dyre, Jeppe C.
2018-04-01
The binary Kob-Andersen (KA) Lennard-Jones mixture is the standard model for computational studies of viscous liquids and the glass transition. For very long simulations, the viscous KA system crystallizes, however, by phase separating into a pure A particle phase forming a fcc crystal. We present the thermodynamic phase diagram for KA-type mixtures consisting of up to 50% small (B ) particles showing, in particular, that the melting temperature of the standard KA system at liquid density 1.2 is 1.028(3) in A particle Lennard-Jones units. At large B particle concentrations, the system crystallizes into the CsCl crystal structure. The eutectic corresponding to the fcc and CsCl structures is cutoff in a narrow interval of B particle concentrations around 26% at which the bipyramidal orthorhombic PuBr3 structure is the thermodynamically stable phase. The melting temperature's variation with B particle concentration at two constant pressures, as well as at the constant density 1.2, is estimated from simulations at pressure 10.19 using isomorph theory. Our data demonstrate approximate identity between the melting temperature and the onset temperature below which viscous dynamics appears. Finally, the nature of the solid-liquid interface is briefly discussed.
International Nuclear Information System (INIS)
Vorob'ev, V.S.
2003-01-01
We suggest a concept of multiple disordering scaling of the crystalline state. Such a scaling procedure applied to a crystal leads to the liquid and (in low density limit) gas states. This approach provides an explanation to a high value of configuration (common) entropy of liquefied noble gases, which can be deduced from experimental data. We use the generalized nearest-neighbor approach to calculate free energy and pressure of the Lennard-Jones systems after performing this scaling procedure. These thermodynamic functions depend on one parameter characterizing the disordering only. Condensed states of the system (liquid and solid) correspond to small values of this parameter. When this parameter tends to unity, we get an asymptotically exact equation of state for a gas involving the second virial coefficient. A reasonable choice of the values for the disordering parameter (ranging between zero and unity) allows us to find the lines of coexistence between different phase states in the Lennard-Jones systems, which are in a good agreement with the available experimental data
Glass transitions in one-, two-, three-, and four-dimensional binary Lennard-Jones systems
Energy Technology Data Exchange (ETDEWEB)
Bruening, Ralf; St-Onge, Denis A; Patterson, Steve [Physics Department, Mount Allison University, Sackville, NB, E4L 1E6 (Canada); Kob, Walter [Laboratoire des Colloides, Verres et Nanomateriaux, UMR5587, Universite Montpellier II and CNRS, 34095 Montpellier Cedex (France)], E-mail: rbruening@mta.ca
2009-01-21
We investigate the calorimetric liquid-glass transition by performing simulations of a binary Lennard-Jones mixture in one through four dimensions. Starting at a high temperature, the systems are cooled to T = 0 and heated back to the ergodic liquid state at constant rates. Glass transitions are observed in two, three and four dimensions as a hysteresis between the cooling and heating curves. This hysteresis appears in the energy and pressure diagrams, and the scanning rate dependence of the area and height of the hysteresis can be described using power laws. The one-dimensional system does not experience a glass transition but its specific heat curve resembles the shape of the D{>=}2 results in the supercooled liquid regime above the glass transition. As D increases, the radial distribution functions reflect reduced geometric constraints. Nearest neighbor distances become smaller with increasing D due to interactions between nearest and next-nearest neighbors. Simulation data for the glasses are compared with crystal and melting data obtained with a Lennard-Jones system with only one type of particle and we find that with increasing D crystallization becomes increasingly more difficult.
Icosahedral binary clusters of glass-forming Lennard-Jones binary alloy
International Nuclear Information System (INIS)
Iwamatsu, Masao
2007-01-01
It is widely believed that the local icosahedral structure is related to the formation of bulk metallic glasses (BMGs). Specifically the existence of 13-atom icosahedral cluster in undercooled liquid is imagined to play a key role to initiate the glass formation as the seed of amorphous structure or to block the nucleation of regular crystal as the impurity. The existence of 13-atom icosahedral clusters in one-component liquids was predicted more than half a century ago by Frank from his total energy calculation for isolated clusters. In BMG alloys, however, the situation is less clear. In this report, we present the lowest-energy structures of 13-atom Lennard-Jones binary cluster calculated from the modified space-fixed genetic algorithm. We study, in particular, the artificial Lennard-Jones potential designed by Kob and Andersen [W. Kob, H.C. Andersen, Phys. Rev. E 51 (1995) 4626] that is known to form BMG. Curiously, the lowest-energy structures of 13-atom cluster are non-icosahedral for almost all compositions. Our result suggests that the existence of the icosahedral cluster is not a necessary condition but only a sufficient condition for glass formation
Binding energy of large icosahedral and cuboctahedral Lennard-Jones clusters
International Nuclear Information System (INIS)
Northby, J.A.; Xie, J.
1989-01-01
It is widely believed that the lowest energy configurations for small rare gas clusters have icosahedral symmetry. This contrasts with the bulk crystal structures which have cuboctahedral fcc symmetry. It is of interest to understand the transition between this finite and bulk behavior. To model this transition in rare gas clusters we have undertaken optimization studies within the Lennard-Jones pair potential model. Using a combination of Monte Carlo and Partan Search optimization methods, the lowest energy relaxed structures of Lennard-Jones clusters having icosahedral and cuboctahedral symmetry were found. Studies were performed for complete shell clusters ranging in size from one shell having 13 atoms to 14 shells having 10,179 atoms. It was found that the icosahedral structures are lower in energy than the cuboctahedral structures for cluster sizes having 13 shells or fewer. Additional studies were performed using the more accurate Aziz-Chen [HFD-C] pair potential parameterized for argon. The conclusions appear to be relatively insensitive to the form of the potential. (orig.)
Viscous Growth in Spinodal Decomposition of the Two-component Lennard-Jones Model in Two Dimensions
DEFF Research Database (Denmark)
Laradji, M.; Toxvaerd, S.; Mouritsen, Ole G.
1997-01-01
The dynamics of phase separation of a two-component Lennard-Jones model in three dimensions is investigated by means of large scale molecular dynamics simulation. A systematic study over a wide range of quench temperatures within the coexistence region shows that the binary system reaches...
The Monte Carlo dynamics of a binary Lennard-Jones glass-forming mixture
International Nuclear Information System (INIS)
Berthier, L; Kob, W
2007-01-01
We use a standard Monte Carlo algorithm to study the slow dynamics of a binary Lennard-Jones glass-forming mixture at low temperature. We find that the Monte Carlo approach is by far the most efficient way to simulate a stochastic dynamics since the relaxation is about 10 times faster than in Brownian dynamics and about 30 times faster than in stochastic dynamics. Moreover, the average dynamical behaviour of the system is in quantitative agreement with that obtained using Newtonian dynamics, apart from at very short times where thermal vibrations are suppressed. We show, however, that dynamic fluctuations quantified by four-point dynamic susceptibilities do retain a dependence on the microscopic dynamics, as recently predicted theoretically
The effect of atom mismatch on the fragility of supercooled Lennard-Jones binary mixtures
International Nuclear Information System (INIS)
Sun Minhua; Sun Yongli; Wang Aiping; Ma Congxiao; Li Jiayun; Cheng Weidong; Liu Fang
2006-01-01
The shear viscosity of the well-known binary Lennard-Jones mixture is simulated under constant temperature and constant volume conditions (NVT) by a molecular-dynamics (MD) method. The effect of atomic size mismatch on the fragility parameter and glass-forming ability is studied. The fragility parameters calculated from shear viscosity data decrease with the increment of the atomic size mismatch. The value of the fragility changes from 168.963 to 22.976 when the mismatch changes from 0.023 to 0.25. It is shown that the fragility parameter is sensitive to the atomic size mismatch. The calculated pair distribution functions and mean square displacements indicate that the glass-forming ability increases with the atomic size mismatch
Dynamics of vacancies in two-dimensional Lennard-Jones crystals
Yao, Zhenwei; Olvera de La Cruz, Monica
2015-03-01
Vacancies represent an important class of crystallographic defects, and their behaviors can be strongly coupled with relevant material properties. We report the rich dynamics of vacancies in two-dimensional Lennard-Jones crystals in several thermodynamic states. Specifically, we numerically observe significantly faster diffusion of the 2-point vacancy with two missing particles in comparison with other types of vacancies; it opens the possibility of doping 2-point vacancies into atomic materials to enhance atomic migration. In addition, the resulting dislocations in the healing of a long vacancy suggest the intimate connection between vacancies and topological defects that may provide an extra dimension in the engineering of defects in extensive crystalline materials for desired properties. We thank the financial support from the U.S. Department of Commerce, National Institute of Standards and Technology, the Office of the Director of Defense Research and Engineering (DDR&E) and the Air Force Office of Scientific Research.
Crystal phases of a glass-forming Lennard-Jones mixture
International Nuclear Information System (INIS)
Fernandez, Julian R.; Harrowell, Peter
2003-01-01
We compare the potential energy at zero temperature of a range of crystal structures for a glass-forming binary mixture of Lennard-Jones particles. The lowest-energy ordered state consists of coexisting phases of a single component face centered cubic structure and an equimolar cesium chloride structure. An infinite number of layered crystal structures are identified with energies close to this ground state. We demonstrate that the finite size increase of the energy of the coexisting crystal with incoherent interfaces is sufficient to destabilize this ordered phase in simulations of typical size. Two specific local coordination structures are identified as of possible structural significance in the amorphous state. We observe rapid crystal growth in the equimolar mixture
Simulasi Sifat Fisis Model Molekuler Dinamik Gas Argon dengan Potensial Lennard-Jones
Directory of Open Access Journals (Sweden)
Wira Bahari Nurdin
2014-01-01
Full Text Available DOWNLOAD PDFTelah dilakukan pembuatan dan pengujian suatu simulasi tentang sifat fisis gasargon dengan menggunakan dinamika molekuler menggunakan potensial Lennard-Jonesdalam sistem terisolasi (ensemble mikrokanonik. Jumlah molekul, energi total sistem danluas kotak simulasi telah divariasikan. Untuk menghitung perubahan posisi digunakanalgoritma Verlet. Sifat fisis yang ditentukan dalam simulasi adalah temperatur dan energitotal sistem untuk menentukan adanya fase transisi. Dari hasil simulasi, terdapatkesesuaian antara simulasi dengan gas argon dan tidak diperoleh adanya fase transisi.Kata kunci: Simulasi dinamika molekul, argon, potensial Lennard-Jones, ensemblemikrokanonik, algoritma Verlet
A molecular dynamics study of Lennard-Jones physisorption on W(100)
International Nuclear Information System (INIS)
Broughton, J.Q.
1980-01-01
The physisorption of Xe on W(100) was modeled by Lennard-Jones pair-wise interaction potentials and the dynamics of coverages ranging from one to four adlayers obtained by molecular dynamics simulation. At 115 K, the first two layers were well-ordered and each adsorbed with c(2 x 2) symmetry. Further adsorption produced a surface similar to that of a distorted Xe(100) face. In accord with the work of Broughton and Woodcock, the top layers of the three- and four-adlayer coverages were rough and had liquid-like diffusion coefficients. The potential energies of all layers other than the first were similar, thus corroborating one of the postulates of BET theory. Generally, the effect of adsorbing a layer was to reduce the entropy of all those beneath. (orig.)
Phase diagram and universality of the Lennard-Jones gas-liquid system
Watanabe, Hiroshi
2012-01-01
The gas-liquid phase transition of the three-dimensional Lennard-Jones particles system is studied by molecular dynamics simulations. The gas and liquid densities in the coexisting state are determined with high accuracy. The critical point is determined by the block density analysis of the Binder parameter with the aid of the law of rectilinear diameter. From the critical behavior of the gas-liquid coexisting density, the critical exponent of the order parameter is estimated to be β = 0.3285(7). Surface tension is estimated from interface broadening behavior due to capillary waves. From the critical behavior of the surface tension, the critical exponent of the correlation length is estimated to be ν = 0.63(4). The obtained values of β and ν are consistent with those of the Ising universality class. © 2012 American Institute of Physics.
Directory of Open Access Journals (Sweden)
W. Kurniawan
2016-11-01
Full Text Available Penyelesaian persamaan Schrödinger dengan berbagai model potensial sangat penting dilakukan untuk memberikan gambaran perilaku zarah di bawah pengaruh potensial tersebut. Solusinya berupa fungsi gelombang yang memuat informasi penting tentang perilaku gelombang yang ditunjukkan dengan energi terikatnya. Pada penelitian ini kasus yang ingin diteliti adalah model potensial Lennard-Jones dengan menggunakan metode analisa goal seek yang tersedia pada Microsoft excel. Persamaannya dijabarkan dengan metode Euler terlebih dahulu selanjutnya syarat batas ditentukan agar ketelitian hasil diperoleh. Agar perhitungan goal seek dapat dilakukan maka harus diubah dari besaran fisis menjadi besaran yang tidak berdimensi dimana parameter v menunjukkan keklasikan suatu sistem dan nilai ε menunjukkan kuantisasi energi. Hasil yang diperoleh adalah bahwa dengan memasukkan parameter kontrol nilai v tertentu, telah diperoleh beberapa keadaan energi dengan batas zkiri dan zkanan tertentu. Ketika masukan parameter v yang diberikan semakin besar keadaan energinya pun lebih rapat (ditunjukkan energy state yang diperoleh semakin banyak dibandingkan bila masukan v-nya lebih kecil. Penelitian ini bermanfaat untuk menyederhanakan kasus potensial yang lebih rumit, dimana solusinya dapat diperoleh dengan mudah dan konsep kuantisasi energi akibat model potensial L-J dapat dipahami secara utuh. Solution of the Schrödinger equation in various potential model is very important in order to provide an overview of behaviour’s particle under influence of potential model. The solution is a wave function that contains important information are shown by energy state. In this research, the investigated is Lennard Jones potential by using Goal Seek analysis which are available in Microsoft Excel. The equation is described by the Euler method and then boundary condition is determined to perecision result which are obtained. It must be changed in terms dimensionless where
A test of the mean density approximation for Lennard-Jones mixtures with large size ratios
International Nuclear Information System (INIS)
Ely, J.F.
1986-01-01
The mean density approximation for mixture radial distribution functions plays a central role in modern corresponding-states theories. This approximation is reasonably accurate for systems that do not differ widely in size and energy ratios and which are nearly equimolar. As the size ratio increases, however, or if one approaches an infinite dilution of one of the components, the approximation becomes progressively worse, especially for the small molecule pair. In an attempt to better understand and improve this approximation, isothermal molecular dynamics simulations have been performed on a series of Lennard-Jones mixtures. Thermodynamic properties, including the mixture radial distribution functions, have been obtained at seven compositions ranging from 5 to 95 mol%. In all cases the size ratio was fixed at two and three energy ratios were investigated, 22 / 11 =0.5, 1.0, and 1.5. The results of the simulations are compared with the mean density approximation and a modification to integrals evaluated with the mean density approximation is proposed
A perturbed Lennard-Jones chain equation of state for liquid metals
Energy Technology Data Exchange (ETDEWEB)
Mousazadeh, M H; Marageh, M Ghanadi [AEOI, JIH Research Laboratory, 11365/8486, Tehran (Iran, Islamic Republic of)
2006-05-24
The perturbed Lennard-Jones chain (PLJC) equation of state is formulated based on first-order variational perturbation theory. The model uses two parameters for a monatomic system, segment size, {sigma}, and segment energy, {epsilon}/k. In this work, we employed the PLJC equation to calculate the liquid density of 26 metals, including alkali and alkali earth metals, iron, cobalt, nickel, copper, silver, gold, zinc, cadmium, mercury, aluminium, gallium, indium, thallium, tin, lead, antimony, and bismuth, for which accurate experimental data exist in the literature. The calculations cover a broad range of temperatures ranging from the melting point to close to the critical point and pressures ranging from the vapour-pressure curve up to pressures as high as 2000 bar. The average absolute deviation in the liquid density predicted by the PLJC equation of state in the saturation line compared with experimental data is 1.26%. Also, using the normal melting temperature and liquid density at melting point (T{sub m}, {rho}{sub m}) as input data for the estimation of the equation of state parameters provides a good correlation of liquid density at saturated and compressed pressures.
Modeling Aggregation Processes of Lennard-Jones particles Via Stochastic Networks
Forman, Yakir; Cameron, Maria
2017-07-01
We model an isothermal aggregation process of particles/atoms interacting according to the Lennard-Jones pair potential by mapping the energy landscapes of each cluster size N onto stochastic networks, computing transition probabilities from the network for an N-particle cluster to the one for N+1, and connecting these networks into a single joint network. The attachment rate is a control parameter. The resulting network representing the aggregation of up to 14 particles contains 6427 vertices. It is not only time-irreversible but also reducible. To analyze its transient dynamics, we introduce the sequence of the expected initial and pre-attachment distributions and compute them for a wide range of attachment rates and three values of temperature. As a result, we find the configurations most likely to be observed in the process of aggregation for each cluster size. We examine the attachment process and conduct a structural analysis of the sets of local energy minima for every cluster size. We show that both processes taking place in the network, attachment and relaxation, lead to the dominance of icosahedral packing in small (up to 14 atom) clusters.
Spray flow-network flow transition of binary Lennard-Jones particle system
Inaoka, Hajime
2010-07-01
We simulate gas-liquid flows caused by rapid depressurization using a molecular dynamics model. The model consists of two types of Lennard-Jones particles, which we call liquid particles and gas particles. These two types of particles are distinguished by their mass and strength of interaction: a liquid particle has heavier mass and stronger interaction than a gas particle. By simulations with various initial number densities of these particles, we found that there is a transition from a spray flow to a network flow with an increase of the number density of the liquid particles. At the transition point, the size of the liquid droplets follows a power-law distribution, while it follows an exponential distribution when the number density of the liquid particles is lower than the critical value. The comparison between the transition of the model and that of models of percolation is discussed. The change of the average droplet size with the initial number density of the gas particles is also presented. © 2010 Elsevier B.V. All rights reserved.
Efficient Implementations of Molecular Dynamics Simulations for Lennard-Jones Systems
Watanabe, H.
2011-08-01
Efficient implementations of the classical molecular dynamics (MD) method for Lennard-Jones particle systems are considered. Not only general algorithms but also techniques that are efficient for some specific CPU architectures are also explained. A simple spatialdecomposition-based strategy is adopted for parallelization. By utilizing the developed code, benchmark simulations are performed on a HITACHI SR16000/J2 system consisting of IBM POWER6 processors which are 4.7 GHz at the National Institute for Fusion Science (NIFS) and an SGI Altix ICE 8400EX system consisting of Intel Xeon processors which are 2.93 GHz at the Institute for Solid State Physics (ISSP), the University of Tokyo. The parallelization efficiency of the largest run, consisting of 4.1 billion particles with 8192 MPI processes, is about 73% relative to that of the smallest run with 128 MPI processes at NIFS, and it is about 66% relative to that of the smallest run with 4 MPI processes at ISSP. The factors causing the parallel overhead are investigated. It is found that fluctuations of the execution time of each process degrade the parallel efficiency. These fluctuations may be due to the interference of the operating system, which is known as OS Jitter.
Enhancement of the droplet nucleation in a dense supersaturated Lennard-Jones vapor
Energy Technology Data Exchange (ETDEWEB)
Zhukhovitskii, D. I., E-mail: dmr@ihed.ras.ru [Joint Institute of High Temperatures, Russian Academy of Sciences, Izhorskaya 13, Bd. 2, 125412 Moscow (Russian Federation)
2016-05-14
The vapor–liquid nucleation in a dense Lennard-Jones system is studied analytically and numerically. A solution of the nucleation kinetic equations, which includes the elementary processes of condensation/evaporation involving the lightest clusters, is obtained, and the nucleation rate is calculated. Based on the equation of state for the cluster vapor, the pre-exponential factor is obtained. The latter diverges as a spinodal is reached, which results in the nucleation enhancement. The work of critical cluster formation is calculated using the previously developed two-parameter model (TPM) of small clusters. A simple expression for the nucleation rate is deduced and it is shown that the work of cluster formation is reduced for a dense vapor. This results in the nucleation enhancement as well. To verify the TPM, a simulation is performed that mimics a steady-state nucleation experiments in the thermal diffusion cloud chamber. The nucleating vapor with and without a carrier gas is simulated using two different thermostats for the monomers and clusters. The TPM proves to match the simulation results of this work and of other studies.
Dodecagonal order in a two-dimensional Lennard-Jones system
International Nuclear Information System (INIS)
Leung, P.W.; Henley, C.L.; Chester, G.V.
1989-01-01
We investigate a two-dimensional Lennard-Jones mixture with the interaction parameters chosen so as to favor configurations where the large atoms form squares and equilateral triangles. Many such configurations are possible which by our choice of interactions are nearly degenerate in energy. It is hypothesized that a thermal equilibrium state with 12-fold orientational order exists. Several Monte Carlo simulations were performed to cool the system to a temperature approaching zero. The ordering process was studied by following the evolution of the configurations with temperature. The onset of ordering seemed to be very diffuse in space rather than nucleated at a point. The resulting configurations consist of squares and triangles, except for a few dislocations, and thus have perfect orientational order. We also characterized the deviation from ideal quasiperiodicity in terms of the ''phason strain''; this was analyzed both by fitting a linear relation between the physical space coordinates of the atoms and the corresponding ''perpendicular space'' coordinates, and also by calculating the diffraction peaks. The latter are shifted and broadened, relative to an ideal 12-fold diffraction pattern, as in real quasicrystals
Spray flow-network flow transition of binary Lennard-Jones particle system
Inaoka, Hajime; Yukawa, Satoshi; Ito, Nobuyasu
2010-01-01
We simulate gas-liquid flows caused by rapid depressurization using a molecular dynamics model. The model consists of two types of Lennard-Jones particles, which we call liquid particles and gas particles. These two types of particles are distinguished by their mass and strength of interaction: a liquid particle has heavier mass and stronger interaction than a gas particle. By simulations with various initial number densities of these particles, we found that there is a transition from a spray flow to a network flow with an increase of the number density of the liquid particles. At the transition point, the size of the liquid droplets follows a power-law distribution, while it follows an exponential distribution when the number density of the liquid particles is lower than the critical value. The comparison between the transition of the model and that of models of percolation is discussed. The change of the average droplet size with the initial number density of the gas particles is also presented. © 2010 Elsevier B.V. All rights reserved.
International Nuclear Information System (INIS)
Garcia, N.
1978-01-01
The GR method for solving the scattering equations of atoms from a hard corrugated surface is applied on accelerated particles above a hard corrugated surface and a hard corrugated surface with an attractive well. The solutions are given for the Rayleigh hypothesis that under the range of corrugation presented in this paper leads to the exact ones. Threshold resonances are studied observing that the appearance and disappearance of beams must be for a general theory with vertical tangent. The structure of the Lennard-Jones resonances given for the model mentioned above. For the first time it is stressed that Lennard-Jones resonances are not observed in metal surfaces in general, and, accordingly, they are unobserved in compact metallic surfaces. This is correlated with the fact that diffraction has not been observed. Both facts are due to the very weak corrugation of the gas-metal interaction potential. According to our results, the Lennard-Jones resonances in metals present greater difficulties to be observed experimentally. It is also noted that the absence of diffraction in compact metal surfaces is because they are almost plane and not because of the Debye-Waller effect. Finally, the lifetimes of the atoms at the crystal surfaces are calculated. These are larger, the smaller the incident energy and the larger the corrugation. But the lifetimes are particularly large at resonance conditions (10 -11 s). (Auth.)
Ab initio study of the atomic motion in liquid metal surfaces: comparison with Lennard-Jones systems
International Nuclear Information System (INIS)
Gonzalez, Luis E; Gonzalez, David J
2006-01-01
It is established that liquid metals exhibit surface layering at the liquid-vapour interface, while dielectric simple systems, like those interacting through Lennard-Jones potentials, show a monotonic decay from the liquid density to that of the vapour. First principles molecular dynamics simulations of the free liquid surface of several liquid metals (Li, Na, K, Rb, Cs, Mg, Ba, Al, Tl and Si), and the Na 3 K 7 alloy near their triple points have been performed in order to study the atomic motion at the interface, mainly at the outer layer. Comparison with the results of classical molecular dynamics simulations of a Lennard-Jones system shows interesting differences and similarities. The probability distribution function of the time of residence in a layer shows a peak at very short times and a long-lasting tail. The mean residence time in a layer increases when approaching the interfacial region, slightly in the Lennard-Jones system but strongly in the metallic systems. The motion within the layers, parallel to the interface, can be described as diffusion enhanced (strongly in the case of the outermost layer) with respect to the bulk, for both types of systems, despite its reduced dimensionality in metals
Properties of Organic Liquids when Simulated with Long-Range Lennard-Jones Interactions.
Fischer, Nina M; van Maaren, Paul J; Ditz, Jonas C; Yildirim, Ahmet; van der Spoel, David
2015-07-14
In order to increase the accuracy of classical computer simulations, existing methodologies may need to be adapted. Hitherto, most force fields employ a truncated potential function to model van der Waals interactions, sometimes augmented with an analytical correction. Although such corrections are accurate for homogeneous systems with a long cutoff, they should not be used in inherently inhomogeneous systems such as biomolecular and interface systems. For such cases, a variant of the particle mesh Ewald algorithm (Lennard-Jones PME) was already proposed 20 years ago (Essmann et al. J. Chem. Phys. 1995, 103, 8577-8593), but it was implemented only recently (Wennberg et al. J. Chem. Theory Comput. 2013, 9, 3527-3537) in a major simulation code (GROMACS). The availability of this method allows surface tensions of liquids as well as bulk properties to be established, such as density and enthalpy of vaporization, without approximations due to truncation. Here, we report on simulations of ≈150 liquids (taken from a force field benchmark: Caleman et al. J. Chem. Theory Comput. 2012, 8, 61-74) using three different force fields and compare simulations with and without explicit long-range van der Waals interactions. We find that the density and enthalpy of vaporization increase for most liquids using the generalized Amber force field (GAFF, Wang et al. J. Comput. Chem. 2004, 25, 1157-1174) and the Charmm generalized force field (CGenFF, Vanommeslaeghe et al. J. Comput. Chem. 2010, 31, 671-690) but less so for OPLS/AA (Jorgensen and Tirado-Rives, Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 6665-6670), which was parametrized with an analytical correction to the van der Waals potential. The surface tension increases by ≈10(-2) N/m for all force fields. These results suggest that van der Waals attractions in force fields are too strong, in particular for the GAFF and CGenFF. In addition to the simulation results, we introduce a new version of a web server, http
Liquid-liquid interfacial properties of a symmetrical Lennard-Jones binary mixture
Energy Technology Data Exchange (ETDEWEB)
Martínez-Ruiz, F. J.; Blas, F. J., E-mail: felipe@uhu.es [Laboratorio de Simulación Molecular y Química Computacional, CIQSO-Centro de Investigación en Química Sostenible and Departamento de Física Aplicada, Universidad de Huelva, 21007 Huelva (Spain); Moreno-Ventas Bravo, A. I. [Laboratorio de Simulación Molecular y Química Computacional, CIQSO-Centro de Investigación en Química Sostenible and Departamento de Geología, Universidad de Huelva, 21007 Huelva (Spain)
2015-09-14
We determine the interfacial properties of a symmetrical binary mixture of equal-sized spherical Lennard-Jones molecules, σ{sub 11} = σ{sub 22}, with the same dispersive energy between like species, ϵ{sub 11} = ϵ{sub 22}, but different dispersive energies between unlike species low enough to induce phase separation. We use the extensions of the improved version of the inhomogeneous long-range corrections of Janecek [J. Phys. Chem. B 110, 6264 (2006)], presented recently by MacDowell and Blas [J. Chem. Phys. 131, 074705 (2009)] and Martínez-Ruiz et al. [J. Chem. Phys. 141, 184701 (2014)], to deal with the interaction energy and microscopic components of the pressure tensor. We perform Monte Carlo simulations in the canonical ensemble to obtain the interfacial properties of the symmetrical mixture with different cut-off distances r{sub c} and in combination with the inhomogeneous long-range corrections. The pressure tensor is obtained using the mechanical (virial) and thermodynamic route. The liquid-liquid interfacial tension is also evaluated using three different procedures, the Irving-Kirkwood method, the difference between the macroscopic components of the pressure tensor, and the test-area methodology. This allows to check the validity of the recent extensions presented to deal with the contributions due to long-range corrections for intermolecular energy and pressure tensor in the case of binary mixtures that exhibit liquid-liquid immiscibility. In addition to the pressure tensor and the surface tension, we also obtain density profiles and coexistence densities and compositions as functions of pressure, at a given temperature. According to our results, the main effect of increasing the cut-off distance r{sub c} is to sharpen the liquid-liquid interface and to increase the width of the biphasic coexistence region. Particularly interesting is the presence of a relative minimum in the total density profiles of the symmetrical mixture. This minimum is related
Liquid-liquid interfacial properties of a symmetrical Lennard-Jones binary mixture
International Nuclear Information System (INIS)
Martínez-Ruiz, F. J.; Blas, F. J.; Moreno-Ventas Bravo, A. I.
2015-01-01
We determine the interfacial properties of a symmetrical binary mixture of equal-sized spherical Lennard-Jones molecules, σ 11 = σ 22 , with the same dispersive energy between like species, ϵ 11 = ϵ 22 , but different dispersive energies between unlike species low enough to induce phase separation. We use the extensions of the improved version of the inhomogeneous long-range corrections of Janecek [J. Phys. Chem. B 110, 6264 (2006)], presented recently by MacDowell and Blas [J. Chem. Phys. 131, 074705 (2009)] and Martínez-Ruiz et al. [J. Chem. Phys. 141, 184701 (2014)], to deal with the interaction energy and microscopic components of the pressure tensor. We perform Monte Carlo simulations in the canonical ensemble to obtain the interfacial properties of the symmetrical mixture with different cut-off distances r c and in combination with the inhomogeneous long-range corrections. The pressure tensor is obtained using the mechanical (virial) and thermodynamic route. The liquid-liquid interfacial tension is also evaluated using three different procedures, the Irving-Kirkwood method, the difference between the macroscopic components of the pressure tensor, and the test-area methodology. This allows to check the validity of the recent extensions presented to deal with the contributions due to long-range corrections for intermolecular energy and pressure tensor in the case of binary mixtures that exhibit liquid-liquid immiscibility. In addition to the pressure tensor and the surface tension, we also obtain density profiles and coexistence densities and compositions as functions of pressure, at a given temperature. According to our results, the main effect of increasing the cut-off distance r c is to sharpen the liquid-liquid interface and to increase the width of the biphasic coexistence region. Particularly interesting is the presence of a relative minimum in the total density profiles of the symmetrical mixture. This minimum is related with a desorption of the
Flory-Huggins parameter χ, from binary mixtures of Lennard-Jones particles to block copolymer melts
International Nuclear Information System (INIS)
Chremos, Alexandros; Nikoubashman, Arash; Panagiotopoulos, Athanassios Z.
2014-01-01
In this contribution, we develop a coarse-graining methodology for mapping specific block copolymer systems to bead-spring particle-based models. We map the constituent Kuhn segments to Lennard-Jones particles, and establish a semi-empirical correlation between the experimentally determined Flory-Huggins parameter χ and the interaction of the model potential. For these purposes, we have performed an extensive set of isobaric–isothermal Monte Carlo simulations of binary mixtures of Lennard-Jones particles with the same size but with asymmetric energetic parameters. The phase behavior of these monomeric mixtures is then extended to chains with finite sizes through theoretical considerations. Such a top-down coarse-graining approach is important from a computational point of view, since many characteristic features of block copolymer systems are on time and length scales which are still inaccessible through fully atomistic simulations. We demonstrate the applicability of our method for generating parameters by reproducing the morphology diagram of a specific diblock copolymer, namely, poly(styrene-b-methyl methacrylate), which has been extensively studied in experiments
Flory-Huggins parameter χ, from binary mixtures of Lennard-Jones particles to block copolymer melts
Energy Technology Data Exchange (ETDEWEB)
Chremos, Alexandros, E-mail: achremos@imperial.ac.uk [Department of Chemical Engineering, Centre for Process Systems Engineering, Imperial College London, South Kensington Campus, London SW7 2AZ (United Kingdom); Nikoubashman, Arash, E-mail: arashn@princeton.edu; Panagiotopoulos, Athanassios Z. [Department of Chemical and Biological Engineering, Princeton University, Princeton, New Jersey 08544 (United States)
2014-02-07
In this contribution, we develop a coarse-graining methodology for mapping specific block copolymer systems to bead-spring particle-based models. We map the constituent Kuhn segments to Lennard-Jones particles, and establish a semi-empirical correlation between the experimentally determined Flory-Huggins parameter χ and the interaction of the model potential. For these purposes, we have performed an extensive set of isobaric–isothermal Monte Carlo simulations of binary mixtures of Lennard-Jones particles with the same size but with asymmetric energetic parameters. The phase behavior of these monomeric mixtures is then extended to chains with finite sizes through theoretical considerations. Such a top-down coarse-graining approach is important from a computational point of view, since many characteristic features of block copolymer systems are on time and length scales which are still inaccessible through fully atomistic simulations. We demonstrate the applicability of our method for generating parameters by reproducing the morphology diagram of a specific diblock copolymer, namely, poly(styrene-b-methyl methacrylate), which has been extensively studied in experiments.
Fusion process of Lennard-Jones clusters: global minima and magic numbers formation
DEFF Research Database (Denmark)
Solov'yov, Ilia; Solov'yov, Andrey V.; Greiner, Walter
2004-01-01
We present a new theoretical framework for modeling the fusion process of Lennard–Jones (LJ) clusters. Starting from the initial tetrahedral cluster configuration, adding new atoms to the system and absorbing its energy at each step, we find cluster growing paths up to the cluster size of 150 atoms...
Theoretical equation of state for classical fluids. I. Test by perturbation theory
International Nuclear Information System (INIS)
Gil-Villegas, A.; Chavez, M.; Del Rio, F.
1993-01-01
This paper shows how to construct the theoretical equation of state (TEOS) of a classical simple fluid. The theory relies on the mean collisional diameter and range, and maps the thermodynamical properties of the fluid into those of an equivalent square-well (ESW) fluid of appropriate depth ε , diameter σ and range R. It is shown that the ESW has the same pressure as the fluid of interest. Hence the THEOS of any simple fluid takes the form of a SW EOS of the given ε , σ and R. The theory is applied to a Lennard-Jones (LJ) system in a first-order perturbation. The mapping equation have a physical solution for densities where the SW EOS is accurate; the resulting LJ TEOS agrees very well with the results of computer simulations, and compares favorably with the recent TEOS developed by Song and Mason. (Author). 17 refs, 7 figs, 1 tab
International Nuclear Information System (INIS)
Johnson, W.R.; Dzuba, V.A.; Safronova, U.I.; Safronova, M.S.
2004-01-01
A finite-field scaling method is applied to evaluate the Lennard-Jones interaction constant C 3 for alkali-metal atoms. The calculations are based on the relativistic single-double approximation in which single and double excitations of Dirac-Hartree-Fock wave functions are included to all orders in perturbation theory
Hoheisel, C.
1989-01-01
For several liquid states of CF4 and SF4, the shear and the bulk viscosity as well as the thermal conductivity were determined by equilibrium molecular dynamics (MD) calculations. Lennard-Jones four- and six-center pair potentials were applied, and the method of constraints was chosen for the MD. The computed Green-Kubo integrands show a steep time decay, and no particular longtime behavior occurs. The molecule number dependence of the results is found to be small, and 3×105 integration steps allow an accuracy of about 10% for the shear viscosity and the thermal conductivity coefficient. Comparison with experimental data shows a fair agreement for CF4, while for SF6 the transport coefficients fall below the experimental ones by about 30%.
International Nuclear Information System (INIS)
Hoheisel, C.
1989-01-01
For several liquid states of CF 4 and SF 6 , the shear and the bulk viscosity as well as the thermal conductivity were determined by equilibrium molecular dynamics (MD) calculations. Lennard-Jones four- and six-center pair potentials were applied, and the method of constraints were chosen for the MD. The computed Green-Kubo integrands show a steep time decay, and no particular longtime behavior occurs. The molecule number dependence of the results is found to be small, and 3 x 10 5 integration steps allow an accuracy of about 10% for the shear viscosity and the thermal conductivity coefficient. Comparison with experimental data shows a fair agreement for CF 4 , while for SF 6 the transport coefficients fall below the experimental ones by about 30%
International Nuclear Information System (INIS)
Merabia, Samy; Termentzidis, Konstantinos
2012-01-01
We characterize the thermal Kapitza conductance between Lennard-Jones solids using non-equilibrium molecular dynamics simulations. We consider a series of perfect interfaces between mass-mismatched solids. We show that both the acoustic mismatch model (AMM) and the diffuse mismatch model (DMM) fail to predict the interfacial conductance even for large acoustic mismatched solids. This poor agreement may be explained by the use of equilibrium distributions of phonons in the expression of the conductance. On the other hand, we show that an extension of AMM taking into account the out-of-equilibrium phonon distribution on both sides of the interface leads to a good agreement with the simulation results, even for interfaces between almost similar materials. This opens the way to understand interfacial heat transport across real semi-conductors and dielectrics.
International Nuclear Information System (INIS)
Lin, T.; Bian, X.F.; Jiang, J.
2006-01-01
Two metallic bulk glasses, Cu 60 Zr 30 Ti 10 and Cu 47 Ti 33 Zr 11 Ni 8 Si 1 , with a diameter of 3 mm were prepared by copper mold casting method. Dilatometric measurement was carried out on the two glassy alloys to obtain information about the average nearest-neighbour distance r 0 and the effective depth of pair potential V 0 . By assuming a Lennard-Jones potential, r 0 and V 0 were calculated to be 0.28 nm and 0.16 eV for Cu 60 Zr 30 Ti 10 and 0.27 nm and 0.13 eV for Cu 47 Ti 33 Zr 11 Ni 8 Si 1 , respectively. It was found that the glassy alloy Cu 60 Zr 30 Ti 10 was more stable than Cu 47 Ti 33 Zr 11 Ni 8 Si 1 against heating from both experiment and calculation
International Nuclear Information System (INIS)
Olivi-Tran, N.; Faivre, A.
2009-01-01
We computed a Lennard-Jones frozen liquid with a free surface using classical molecular dynamics. The structure factor curves on the free surface of this sample were calculated for different depths knowing that we have periodic boundary conditions on the other parts of the sample. The resulting structure factor curves show an horizontal shift of their first peak depending on how deep in the sample the curves are computed. We analyze our resulting curves in the light of spatial correlation functions during melting. The conclusion is that the differences between bulk and surface are quite small during melting and that at the end of melting, only the very surface happens to be less dense than the bulk. This result is intrinsic to the shape of the Lennard-Jones potential and does not depend on any other parameter.
International Nuclear Information System (INIS)
Garcia, N.
1976-01-01
This paper considers the effect of the attractive part of the interaction potential on the scattering of He atoms from a LiF(001) surface. We calculate, in particular, the Lennard-Jones resonances on the intensities and the phases of the scattered amplitudes, using a square well in the front of a hard corrugated surface model. We show that the amplitudes for incident energies smaller than the depth of the well are dominated by the resonances
International Nuclear Information System (INIS)
Saeidi, Mohammadreza; Vaezzadeh, Majid; Badakhshan, Farzaneh
2011-01-01
Influence of DC electric field on carbon nanotube (CNT) growth in chemical vapor deposition is studied. Investigation of electric field effect in van der Waals interaction shows that increase in DC electric field raises the magnitude of attractive term of the Lennard-Jones potential. By using a theoretical model based on phonon vibrations of CNT on catalyst, it is shown that there is an optimum field for growth. Also it is observed that CNT under optimum electric field is longer than CNT in the absence of field. Finally, the relation between optimum DC electric field and type of catalyst is investigated and for some intervals of electric field, the best catalyst is introduced, which is very useful for experimental researches. -- Research highlights: → Influence of DC electric field on CNT growth in CVD. → Effect of electric field on van der Waals interaction between CNT and its catalyst. → Applying DC electric field increases attractive term of Lennard-Jonespotential. → There is an optimum DC field for CNT growth. → For catalyst with stronger van der Waals interaction, optimum field is smaller.
Scaling relation and regime map of explosive gas–liquid flow of binary Lennard-Jones particle system
Inaoka, Hajime
2012-02-01
We study explosive gasliquid flows caused by rapid depressurization using a molecular dynamics model of Lennard-Jones particle systems. A unique feature of our model is that it consists of two types of particles: liquid particles, which tend to form liquid droplets, and gas particles, which remain supercritical gaseous states under the depressurization realized by simulations. The system has a pipe-like structure similar to the model of a shock tube. We observed physical quantities and flow regimes in systems with various combinations of initial particle number densities and initial temperatures. It is observed that a physical quantity Q, such as pressure, at position z measured along a pipe-like system at time t follows a scaling relation Q(z,t)=Q(zt) with a scaling function Q(ζ). A similar scaling relation holds for time evolution of flow regimes in a system. These scaling relations lead to a regime map of explosive flows in parameter spaces of local physical quantities. The validity of the scaling relations of physical quantities means that physics of equilibrium systems, such as an equation of state, is applicable to explosive flows in our simulations, though the explosive flows involve highly nonequilibrium processes. In other words, if the breaking of the scaling relations is observed, it means that the explosive flows cannot be fully described by physics of equilibrium systems. We show the possibility of breaking of the scaling relations and discuss its implications in the last section. © 2011 Elsevier B.V. All rights reserved.
Energy Technology Data Exchange (ETDEWEB)
Mamedov, Bahtiyar A. [Department of Physics, Gaziosmanpaşa University, 60250, Tokat (Turkey); Somuncu, Elif; Askerov, Iskender M. [Department of Physics, Giresun University, Giresun (Turkey)
2016-08-10
In this work, a new theoretical approach is proposed for calculating fourth virial coefficient with Lennard-Jones potential. The established algorithm can be used to evaluate the thermodynamics properties and the intermolecular interaction potentials of liquids and gases with an improved accuracy. Note that the evaluation of the high-order virial coefficients is very valuable for accurate calculation of thermodynamic parameters. By using the suggested method, the fourth virial coefficient of CH{sub 4}, Ar, C{sub 2}H{sub 6} and SF{sub 6} molecules are evaluated. The calculation results are useful for accurate interpretation of the experimental data and of the determination of related physical properties.
Georgescu, Ionuţ; Mandelshtam, Vladimir A
2012-10-14
The theory of self-consistent phonons (SCP) was originally developed to address the anharmonic effects in condensed matter systems. The method seeks a harmonic, temperature-dependent Hamiltonian that provides the "best fit" for the physical Hamiltonian, the "best fit" being defined as the one that optimizes the Helmholtz free energy at a fixed temperature. The present developments provide a scalable O(N) unified framework that accounts for anharmonic effects in a many-body system, when it is probed by either thermal (ℏ → 0) or quantum fluctuations (T → 0). In these important limits, the solution of the nonlinear SCP equations can be reached in a manner that requires only the multiplication of 3N × 3N matrices, with no need of diagonalization. For short range potentials, such as Lennard-Jones, the Hessian, and other related matrices are highly sparse, so that the scaling of the matrix multiplications can be reduced from O(N(3)) to ~O(N). We investigate the role of quantum effects by continuously varying the de-Boer quantum delocalization parameter Λ and report the N-Λ (T = 0), and also the classical N-T (Λ = 0) phase diagrams for sizes up to N ~ 10(4). Our results demonstrate that the harmonic approximation becomes inadequate already for such weakly quantum systems as neon clusters, or for classical systems much below the melting temperatures.
Energy Technology Data Exchange (ETDEWEB)
Martínez-Ruiz, F. J.; Blas, F. J., E-mail: felipe@uhu.es [Departamento de Física Aplicada, Universidad de Huelva, 21071 Huelva (Spain); Centro de Investigación de Física Teórica y Matemática, Universidad de Huelva, 21071 Huelva (Spain); Mendiboure, B. [Laboratoire des Fluides Complexes et leurs Réservoirs, UMR5150, Université de Pau et des Pays de l’Adour, B. P. 1155, Pau Cedex 64014 (France); Moreno-Ventas Bravo, A. I. [Centro de Investigación de Física Teórica y Matemática, Universidad de Huelva, 21071 Huelva (Spain); Departamento de Geología, Facultad de Ciencias Experimentales, Universidad de Huelva, 21071 Huelva (Spain)
2014-11-14
We propose an extension of the improved version of the inhomogeneous long-range corrections of Janeček [J. Phys. Chem. B 110, 6264–6269 (2006)], presented recently by MacDowell and Blas [J. Chem. Phys. 131, 074705 (2009)] to account for the intermolecular potential energy of spherical, rigid, and flexible molecular systems, to deal with the contributions to the microscopic components of the pressure tensor due to the dispersive long-range corrections. We have performed Monte Carlo simulations in the canonical ensemble to obtain the interfacial properties of spherical Lennard-Jones molecules with different cutoff distances, r{sub c} = 2.5, 3, 4, and 5σ. In addition, we have also considered cutoff distances r{sub c} = 2.5 and 3σ in combination with the inhomogeneous long-range corrections proposed in this work. The normal and tangential microscopic components of the pressure tensor are obtained using the mechanical or virial route in combination with the recipe of Irving and Kirkwood, while the macroscopic components are calculated using the Volume Perturbation thermodynamic route proposed by de Miguel and Jackson [J. Chem. Phys. 125, 164109 (2006)]. The vapour-liquid interfacial tension is evaluated using three different procedures, the Irving-Kirkwood method, the difference between the macroscopic components of the pressure tensor, and the Test-Area methodology. In addition to the pressure tensor and the surface tension, we also obtain density profiles, coexistence densities, vapour pressure, critical temperature and density, and interfacial thickness as functions of temperature, paying particular attention to the effect of the cutoff distance and the long-range corrections on these properties. According to our results, the main effect of increasing the cutoff distance (at fixed temperature) is to sharpen the vapour-liquid interface, to decrease the vapour pressure, and to increase the width of the biphasic coexistence region. As a result, the interfacial
International Nuclear Information System (INIS)
Martínez-Ruiz, F. J.; Blas, F. J.; Mendiboure, B.; Moreno-Ventas Bravo, A. I.
2014-01-01
We propose an extension of the improved version of the inhomogeneous long-range corrections of Janeček [J. Phys. Chem. B 110, 6264–6269 (2006)], presented recently by MacDowell and Blas [J. Chem. Phys. 131, 074705 (2009)] to account for the intermolecular potential energy of spherical, rigid, and flexible molecular systems, to deal with the contributions to the microscopic components of the pressure tensor due to the dispersive long-range corrections. We have performed Monte Carlo simulations in the canonical ensemble to obtain the interfacial properties of spherical Lennard-Jones molecules with different cutoff distances, r c = 2.5, 3, 4, and 5σ. In addition, we have also considered cutoff distances r c = 2.5 and 3σ in combination with the inhomogeneous long-range corrections proposed in this work. The normal and tangential microscopic components of the pressure tensor are obtained using the mechanical or virial route in combination with the recipe of Irving and Kirkwood, while the macroscopic components are calculated using the Volume Perturbation thermodynamic route proposed by de Miguel and Jackson [J. Chem. Phys. 125, 164109 (2006)]. The vapour-liquid interfacial tension is evaluated using three different procedures, the Irving-Kirkwood method, the difference between the macroscopic components of the pressure tensor, and the Test-Area methodology. In addition to the pressure tensor and the surface tension, we also obtain density profiles, coexistence densities, vapour pressure, critical temperature and density, and interfacial thickness as functions of temperature, paying particular attention to the effect of the cutoff distance and the long-range corrections on these properties. According to our results, the main effect of increasing the cutoff distance (at fixed temperature) is to sharpen the vapour-liquid interface, to decrease the vapour pressure, and to increase the width of the biphasic coexistence region. As a result, the interfacial thickness
International Nuclear Information System (INIS)
Murad, S.; Gubbins, K.E.; Gray, C.G.
1983-01-01
We compare several recently proposed theories for the angular pair correlation function g(rω 1 ω 2 ), including first- and second-order perturbation theory (the u-expansion), a Pade approximant to this series, first-order f-expansion, the single superchain, generalized mean field, linearized hypernetted chain, and quadratic hypernetted chain approximations. Numerical results from these theories are compared with available computer simulation data for four model fluids whose intermolecular pair potential is of the form u 0 +usub(a), where u 0 is a hard-sphere of Lennard-Jones model, while usub(a) is a dipole-dipole or quadrupole-quadrupole interaction; we refer to these model fluids as HS+μμ, HS+QQ, LJ+μμ, and LJ+QQ. Properties studied include the angular pair correlation function and its spherical harmonic components, the thermodynamic properties, and the angular correlation parameters G 1 and G 2 that are related to the dielectric and Kerr constants. The second-order perturbation theory is superior to the integral equation theories for the thermodynamic harmonics of g(rω 1 ω 2 ) and for the thermodynamic properties themselves at moderate multipole strengths. For other harmonics and properties, the integral equation theories are better, with the quadratic hypernetted chain approximation being the best overall. (orig.)
Contact angle dependence on the fluid-wall dispersive energy
Horsch, M.; Heitzig, M.; Dan, C.M.; Harting, J.D.R.; Hasse, H.; Vrabec, J.
2010-01-01
Menisci of the truncated and shifted Lennard-Jones fluid between parallel planar walls are investigated by molecular dynamics simulation. Thereby, the characteristic energy of the unlike dispersive interaction between fluid molecules and wall atoms is systematically varied to determine its influence
Equation of state of a hard core fluid with a two-Yukawa tail: toward a simple analytic theory
International Nuclear Information System (INIS)
Jedrzejek, C.
1980-01-01
Thermodynamic properties of simple fluids are calculated using variational theory for a system of hard-core potential with a two-Yukawa tail. Likewise one Yukawa-tail case the working formulas are analytic. Five parameters of the two Yukawa system are chosen so as to get the best fit to a real argon potential or an ''argon-like'' Lennard-Jones potential. The results are fairly good in light of the extreme simplicity of the method. The discrepancies result from using the variational method and a different shape of Yukawa type potential in comparision to the real argon and Lennard-Jones potentials. (author)
The Voronoi volume and molecular representation of molar volume: equilibrium simple fluids.
Hunjan, Jagtar Singh; Eu, Byung Chan
2010-04-07
The Voronoi volume of simple fluids was previously made use of in connection with volume transport phenomena in nonequilibrium simple fluids. To investigate volume transport phenomena, it is important to develop a method to compute the Voronoi volume of fluids in nonequilibrium. In this work, as a first step to this goal, we investigate the equilibrium limit of the nonequilibrium Voronoi volume together with its attendant related molar (molal) and specific volumes. It is proved that the equilibrium Voronoi volume is equivalent to the molar (molal) volume. The latter, in turn, is proved equivalent to the specific volume. This chain of equivalences provides an alternative procedure of computing the equilibrium Voronoi volume from the molar volume/specific volume. We also show approximate methods of computing the Voronoi and molar volumes from the information on the pair correlation function. These methods may be employed for their quick estimation, but also provide some aspects of the fluid structure and its relation to the Voronoi volume. The Voronoi volume obtained from computer simulations is fitted to a function of temperature and pressure in the region above the triple point but below the critical point. Since the fitting function is given in terms of reduced variables for the Lennard-Jones (LJ) model and the kindred volumes (i.e., specific and molar volumes) are in essence equivalent to the equation of state, the formula obtained is a reduced equation state for simple fluids obeying the LJ model potential in the range of temperature and pressure examined and hence can be used for other simple fluids.
Phase transitions of quadrupolar fluids
International Nuclear Information System (INIS)
OShea, S.F.; Dubey, G.S.; Rasaiah, J.C.
1997-01-01
Gibbs ensemble simulations are reported for Lennard-Jones particles with embedded quadrupoles of strength Q * =Q/(εσ 5 ) 1/2 =2.0 where ε and σ are the Lennard-Jones parameters. Calculations revealing the effect of the dispersive forces on the liquid endash vapor coexistence were carried out by scaling the attractive r -6 term in the Lennard-Jones pair potential by a factor λ ranging from 0 to 1. Liquid endash vapor coexistence is observed for all values of λ including λ=0 for Q * =2.0, unlike the corresponding dipolar fluid studied by van Leeuwen and Smit et al. [Phys. Rev. Lett. 71, 3991 (1993)] which showed no phase transition below λ=0.35 when the reduced dipole moment μ * =2.0. The simulation data are analyzed to estimate the critical properties of the quadrupolar fluid and their dependence on the strength λ of the dispersive force. The critical temperature and pressure show a clear quadratic dependence on λ, while the density is less confidently identified as being linear in λ. The compressibility is roughly linear in λ. copyright 1997 American Institute of Physics
Effective diameters and corresponding states of fluids
Del Río, Fernando
Effective hard-sphere diameters of fluids with purely repulsive interactions are derived from a generalized corresponding-states principle of Leland, Rowlinson and coworkers. Various alternative definitions are discussed and related. Virial expansions of the effective diameters and their corresponding volumes are obtained and compared with results of perturbation theory. Applications are made to inverse-power potentials, the repulsive part of the Lennard-Jones potential and hard spherocylinders and dumbells.
SIMPLE FLUID IN AN ATTRACTIVE, DISORDERED POLYDISPERSE MATRIX
Directory of Open Access Journals (Sweden)
T.Patsahan
2004-01-01
Full Text Available The extension of the replica Ornstein-Zernike (ROZ equations is applied to the study of the structural properties of a Lennard-Jones fluid confined in an attractive polydisperse disordered matrix. The ROZ equations in combination with the orthogonal polynomial expansions for the correlation functions are used. The radial distribution functions are calculated for the adsorbed fluid at different temperatures. The effect of matrix polydispersity on the excess internal energy is considered in our study as well.
On the equivalence of continuum and lattice models for fluids
International Nuclear Information System (INIS)
Panagiotopoulos, Athanassios Z.
2000-01-01
It was demonstrated that finely discretized lattice models for fluids with particles interacting via Lennard-Jones or exponential-6 potentials have essentially identical thermodynamic and structural properties to their continuum counterparts. Grand canonical histogram reweighting Monte Carlo calculations were performed for systems with repulsion exponents between 11 and 22. Critical parameters were determined from mixed-field finite-size scaling methods. Numerical equivalence of lattice and continuous space models, within simulation uncertainties, was observed for lattices with ratio of particle diameter σ to grid spacing of 10. The lattice model calculations were more efficient computationally by factors between 10 and 20. It was also shown that Lennard-Jones and exponential-6 based models with identical critical properties can be constructed by appropriate choice of the repulsion exponent. (c) 2000 American Institute of Physics
Structural behavior of supercritical fluids under confinement
Ghosh, Kanka; Krishnamurthy, C. V.
2018-01-01
The existence of the Frenkel line in the supercritical regime of a Lennard-Jones (LJ) fluid shown through molecular dynamics (MD) simulations initially and later corroborated by experiments on argon opens up possibilities of understanding the structure and dynamics of supercritical fluids in general and of the Frenkel line in particular. The location of the Frenkel line, which demarcates two distinct physical states, liquidlike and gaslike within the supercritical regime, has been established through MD simulations of the velocity autocorrelation (VACF) and radial distribution function (RDF). We, in this article, explore the changes in the structural features of supercritical LJ fluid under partial confinement using atomistic walls. The study is carried out across the Frenkel line through a series of MD simulations considering a set of thermodynamics states in the supercritical regime (P =5000 bar, 240 K ≤T ≤1500 K ) of argon well above the critical point. Confinement is partial, with atomistic walls located normal to z and extending to "infinity" along the x and y directions. In the "liquidlike" regime of the supercritical phase, particles are found to be distributed in distinct layers along the z axis with layer spacing less than one atomic diameter and the lateral RDF showing amorphous-like structure for specific spacings (packing frustration) and non-amorphous-like structure for other spacings. Increasing the rigidity of the atomistic walls is found to lead to stronger layering and increased structural order. For confinement with reflective walls, layers are found to form with one atomic diameter spacing and the lateral RDF showing close-packed structure for the smaller confinements. Translational order parameter and excess entropy assessment confirms the ordering taking place for atomistic wall and reflective wall confinements. In the "gaslike" regime of the supercritical phase, particle distribution along the spacing and the lateral RDF exhibit features
Equilibrium properties of dense hydrogen isotope gases based on the theory of simple fluids.
Kowalczyk, Piotr; MacElroy, J M D
2006-08-03
We present a new method for the prediction of the equilibrium properties of dense gases containing hydrogen isotopes. The proposed approach combines the Feynman-Hibbs effective potential method and a deconvolution scheme introduced by Weeks et al. The resulting equations of state and the chemical potentials as functions of pressure for each of the hydrogen isotope gases depend on a single set of Lennard-Jones parameters. In addition to its simplicity, the proposed method with optimized Lennard-Jones potential parameters accurately describes the equilibrium properties of hydrogen isotope fluids in the regime of moderate temperatures and pressures. The present approach should find applications in the nonlocal density functional theory of inhomogeneous quantum fluids and should also be of particular relevance to hydrogen (clean energy) storage and to the separation of quantum isotopes by novel nanomaterials.
International Nuclear Information System (INIS)
Jakubov, T.S.; Mainwaring, D.E.
2006-01-01
In the present work a generalized Kelvin equation for a fluid confined in thick-walled cylindrical capillary is developed. This has been accomplished by including the potential energy function for interaction between a solid wall of a capillary and a confined fluid into the Kelvin equation. Using the Lennard-Jones 12-6 potential, an explicit form of the potential energy functions as expressed by hypergeometrical functions have been derived-firstly, for the interaction between a solid wall and a test atom placed at an arbitrary point in a long open-end capillary, and thereafter for the body-body interaction between the solid wall and a confined Lennard-Jones fluid. Further, this generalized Kelvin equation has been applied to detailed description hysteresis phenomena in such capillaries. All numerical calculations have been carried out for the model argon-graphite system at 90 K
Classical square-plus-triangle well fluid
International Nuclear Information System (INIS)
Boghdadi, M.
1984-01-01
A simplified model for the intermolecular-potential function which consists of a hard core and a square-plus-triangle well is proposed. The square width is taken to be lambda 1 -1 and the triangle width is lambda 2 -lambda 1 , where the diameter of the molecules is assumed to be epsilon. Under the restriction that the area under the potential well should be equal to 0.5epsilon, which has its own reason, it is shown that the appropriate choice of lambda 1 and lambda 2 that best mimics the Lennard-Jones (LJ) cut-off results is 1.15 and 1.85 respectively. With this choice for lambda 1 and lambda 2 , the proposed model is effective and satisfactory
African Journals Online (AJOL)
The potential effect of the ... coenzyme A (HMG-CoA) reductase inhibitors, drugs which have been shown to be .... The Ras family of small GTP-binding proteins act as important ... Defects in this switching mechanism give rise to disease.
Test of a new heat-flow equation for dense-fluid shock waves.
Holian, Brad Lee; Mareschal, Michel; Ravelo, Ramon
2010-09-21
Using a recently proposed equation for the heat-flux vector that goes beyond Fourier's Law of heat conduction, we model shockwave propagation in the dense Lennard-Jones fluid. Disequilibrium among the three components of temperature, namely, the difference between the kinetic temperature in the direction of a planar shock wave and those in the transverse directions, particularly in the region near the shock front, gives rise to a new transport (equilibration) mechanism not seen in usual one-dimensional heat-flow situations. The modification of the heat-flow equation was tested earlier for the case of strong shock waves in the ideal gas, which had been studied in the past and compared to Navier-Stokes-Fourier solutions. Now, the Lennard-Jones fluid, whose equation of state and transport properties have been determined from independent calculations, allows us to study the case where potential, as well as kinetic contributions are important. The new heat-flow treatment improves the agreement with nonequilibrium molecular-dynamics simulations under strong shock wave conditions, compared to Navier-Stokes.
O'Keeffe, C J; Ren, Ruichao; Orkoulas, G
2007-11-21
Spatial updating grand canonical Monte Carlo algorithms are generalizations of random and sequential updating algorithms for lattice systems to continuum fluid models. The elementary steps, insertions or removals, are constructed by generating points in space either at random (random updating) or in a prescribed order (sequential updating). These algorithms have previously been developed only for systems of impenetrable spheres for which no particle overlap occurs. In this work, spatial updating grand canonical algorithms are generalized to continuous, soft-core potentials to account for overlapping configurations. Results on two- and three-dimensional Lennard-Jones fluids indicate that spatial updating grand canonical algorithms, both random and sequential, converge faster than standard grand canonical algorithms. Spatial algorithms based on sequential updating not only exhibit the fastest convergence but also are ideal for parallel implementation due to the absence of strict detailed balance and the nature of the updating that minimizes interprocessor communication. Parallel simulation results for three-dimensional Lennard-Jones fluids show a substantial reduction of simulation time for systems of moderate and large size. The efficiency improvement by parallel processing through domain decomposition is always in addition to the efficiency improvement by sequential updating.
Density functional study of the pressure tensor for inhomogeneous Lennard—Jones fluids
International Nuclear Information System (INIS)
Sun Zong-Li; Liu Zhi-Cheng; Kang Yan-Shuang; Ma Heng-Xin; Kang Yan-Mei
2012-01-01
Based on classical density functional theory, an expression of the pressure tensor for inhomogeneous fluids is presented. This takes into account greater correlation between particles, especially for systems that are geometrically confined or involve an interface. The density and pressure components of Lennard-Jones fluids confined in hard and softened nano-cavities are calculated. A comparison between the results of this work and IK expression suggests that the agreement depends on temperature. The interfacial tension for hard sphere fluids agrees well with the Monte Carlo result when the bulk density is not too large. The results of the solid-fluid interfacial tension for Lennard—Jones fluids demonstrate that different types of external potentials modulate the interfacial tension in different manners. (condensed matter: structural, mechanical, and thermal properties)
Local elastic properties of nano-confined fluids: A density functional study
Energy Technology Data Exchange (ETDEWEB)
Sun, Zongli, E-mail: zongli_sun@163.com [Science and Technology College, North China Electric Power University, Baoding 071051 (China); Kang, Yanshuang [College of Science, Agriculture University of Hebei, Baoding 071001 (China)
2014-05-01
The understanding of mechanical properties of confined fluids is essential for modeling and manipulating of nano-scaled systems. Unlike the uniform phase, the confined fluids usually display different features in structure and related properties. Due to the presence of the confining geometry, the density profile and many physical and chemical properties may be position-dependent. The aim of our research is to derive an expression for the local elastic property by using the classical elastic theory. Both the bulk and shear moduli are expressed as functional of density of particle. The theoretical result derived is applied to the Lennard-Jones fluids confined in nano-cavity. Comparison of our numerical result and the simulation result is made and qualitative agreement is observed. Further, influence of bulk density, temperature and external potential on moduli is calculated and the physical mechanism is analyzed. Relationship between contact modulus and the interfacial tension is also calculated. Their opposite trend with temperature is observed.
Local elastic properties of nano-confined fluids: A density functional study
International Nuclear Information System (INIS)
Sun, Zongli; Kang, Yanshuang
2014-01-01
The understanding of mechanical properties of confined fluids is essential for modeling and manipulating of nano-scaled systems. Unlike the uniform phase, the confined fluids usually display different features in structure and related properties. Due to the presence of the confining geometry, the density profile and many physical and chemical properties may be position-dependent. The aim of our research is to derive an expression for the local elastic property by using the classical elastic theory. Both the bulk and shear moduli are expressed as functional of density of particle. The theoretical result derived is applied to the Lennard-Jones fluids confined in nano-cavity. Comparison of our numerical result and the simulation result is made and qualitative agreement is observed. Further, influence of bulk density, temperature and external potential on moduli is calculated and the physical mechanism is analyzed. Relationship between contact modulus and the interfacial tension is also calculated. Their opposite trend with temperature is observed.
Longhurst, M. J.; Quirke, N.
2006-11-01
We have previously shown that the upshift in the radial breathing mode (RBM) of closed (or infinite) carbon nanotubes in solution is almost entirely due to coupling of the RBM with an adsorbed layer of fluid on the nanotube surface. The upshift can be modeled analytically by considering the adsorbed fluid as an infinitesimally thin shell, which interacts with the nanotube via a continuum Lennard-Jones potential. Here we extend the model to include internally as well as externally adsorbed waterlike molecules, and find that filling the nanotubes leads to an additional upshift of two to six wave numbers. We show that using molecular dynamics, the RBM can be accurately reproduced by replacing the fluid molecules with a mean field harmonic shell potential, greatly reducing simulation times.
Optimized theory for simple and molecular fluids.
Marucho, M; Montgomery Pettitt, B
2007-03-28
An optimized closure approximation for both simple and molecular fluids is presented. A smooth interpolation between Perkus-Yevick and hypernetted chain closures is optimized by minimizing the free energy self-consistently with respect to the interpolation parameter(s). The molecular version is derived from a refinement of the method for simple fluids. In doing so, a method is proposed which appropriately couples an optimized closure with the variant of the diagrammatically proper integral equation recently introduced by this laboratory [K. M. Dyer et al., J. Chem. Phys. 123, 204512 (2005)]. The simplicity of the expressions involved in this proposed theory has allowed the authors to obtain an analytic expression for the approximate excess chemical potential. This is shown to be an efficient tool to estimate, from first principles, the numerical value of the interpolation parameters defining the aforementioned closure. As a preliminary test, representative models for simple fluids and homonuclear diatomic Lennard-Jones fluids were analyzed, obtaining site-site correlation functions in excellent agreement with simulation data.
Bulk viscosity of molecular fluids
Jaeger, Frederike; Matar, Omar K.; Müller, Erich A.
2018-05-01
The bulk viscosity of molecular models of gases and liquids is determined by molecular simulations as a combination of a dilute gas contribution, arising due to the relaxation of internal degrees of freedom, and a configurational contribution, due to the presence of intermolecular interactions. The dilute gas contribution is evaluated using experimental data for the relaxation times of vibrational and rotational degrees of freedom. The configurational part is calculated using Green-Kubo relations for the fluctuations of the pressure tensor obtained from equilibrium microcanonical molecular dynamics simulations. As a benchmark, the Lennard-Jones fluid is studied. Both atomistic and coarse-grained force fields for water, CO2, and n-decane are considered and tested for their accuracy, and where possible, compared to experimental data. The dilute gas contribution to the bulk viscosity is seen to be significant only in the cases when intramolecular relaxation times are in the μs range, and for low vibrational wave numbers (<1000 cm-1); This explains the abnormally high values of bulk viscosity reported for CO2. In all other cases studied, the dilute gas contribution is negligible and the configurational contribution dominates the overall behavior. In particular, the configurational term is responsible for the enhancement of the bulk viscosity near the critical point.
Phase equilibria of binary mixtures by molecular simulation and cubic equations of state
Directory of Open Access Journals (Sweden)
Cabral V.F.
2001-01-01
Full Text Available Molecular simulation data were used to study the performance of equations of state (EoS and combining rules usually employed in thermodynamic property calculations. The Monte Carlo method and the Gibbs ensemble technique were used for determining composition and densities of vapor and liquid phases in equilibrium for binary mixtures of Lennard-Jones fluids. Simulation results are compared to data in the literature and to those calculated by the t-PR-LJ EoS. The use of adequate combining rules has been shown to be very important for the satisfactory representation of molecular simulation data.
Efficient Implementations of Molecular Dynamics Simulations for Lennard-Jones Systems
Watanabe, H.; Suzuki, M.; Ito, N.
2011-01-01
simple spatialdecomposition-based strategy is adopted for parallelization. By utilizing the developed code, benchmark simulations are performed on a HITACHI SR16000/J2 system consisting of IBM POWER6 processors which are 4.7 GHz at the National Institute
Molecular dynamics calculation of half-lives for thermal decay of Lennard-Jones clusters
International Nuclear Information System (INIS)
Smith, R.W.
1991-01-01
Molecular dynamics has been used with a Lenard-Jones (6-12) potential in order to study the decay behavior of neutral Argon clusters containing between 12 and 14 atoms. The clusters were heated to temperatures well above their melting points and then tracked in time via molecular dynamics until evaporation of one or more atoms was observed. In each simulation, the mode of evaporation, energy released during evaporation, and cluster lifetime were recorded. Results from roughly 2000 simulation histories were combined in order to compute statistically significant values of cluster half-lives and decay energies. It was found that cluster half-life decreases with increasing energy and that for a given value of excess energy (defined as E=(E tot -E gnd )/n), the 13 atom cluster is more stable against decay than clusters containing either 12 or 14 atoms. The dominant decay mechanism for all clusters was determined to be single atom emission. (orig.)
Single-site Lennard-Jones models via polynomial chaos surrogates of Monte Carlo molecular simulation
Kadoura, Ahmad Salim; Siripatana, Adil; Sun, Shuyu; Knio, Omar; Hoteit, Ibrahim
2016-01-01
In this work, two Polynomial Chaos (PC) surrogates were generated to reproduce Monte Carlo (MC) molecular simulation results of the canonical (single-phase) and the NVT-Gibbs (two-phase) ensembles for a system of normalized structureless Lennard
Stokes-Einstein relation for pure simple fluids
Cappelezzo, M.; Capellari, C. A.; Pezzin, S. H.; Coelho, L. A. F.
2007-06-01
The authors employed the equilibrium molecular dynamics technique to calculate the self-diffusion coefficient and the shear viscosity for simple fluids that obey the Lennard-Jones 6-12 potential in order to investigate the validity of the Stokes-Einstein (SE) relation for pure simple fluids. They performed calculations in a broad range of density and temperature in order to test the SE relation. The main goal of this work is to exactly calculate the constant, here denominated by α, present in the SE relation. Also, a modified SE relation where a fluid density is raised to a power in the usual expression is compared to the classical expression. According to the authors' simulations slip boundary conditions (α=4) can be satisfied in some state points. An intermediate value of α =5 was found in some regions of the phase diagram confirming the mode coupling theory. In addition depending on the phase diagram point and the definition of hydrodynamics radius, stick boundary condition (α=6) can be reproduced. The authors investigated the role of the hydrodynamic radius in the SE relation using three different definitions. The authors also present calculations for α in a hard-sphere system showing that the slip boundary conditions hold at very high density. They discuss possible explanations for their results and the role of the hydrodynamic radius for different definitions in the SE relation.
Li, Jun
2013-09-01
We present a single-particle Lennard-Jones (L-J) model for CO2 and N2. Simplified L-J models for other small polyatomic molecules can be obtained following the methodology described herein. The phase-coexistence diagrams of single-component systems computed using the proposed single-particle models for CO2 and N2 agree well with experimental data over a wide range of temperatures. These diagrams are computed using the Markov Chain Monte Carlo method based on the Gibbs-NVT ensemble. This good agreement validates the proposed simplified models. That is, with properly selected parameters, the single-particle models have similar accuracy in predicting gas-phase properties as more complex, state-of-the-art molecular models. To further test these single-particle models, three binary mixtures of CH4, CO2 and N2 are studied using a Gibbs-NPT ensemble. These results are compared against experimental data over a wide range of pressures. The single-particle model has similar accuracy in the gas phase as traditional models although its deviation in the liquid phase is greater. Since the single-particle model reduces the particle number and avoids the time-consuming Ewald summation used to evaluate Coulomb interactions, the proposed model improves the computational efficiency significantly, particularly in the case of high liquid density where the acceptance rate of the particle-swap trial move increases. We compare, at constant temperature and pressure, the Gibbs-NPT and Gibbs-NVT ensembles to analyze their performance differences and results consistency. As theoretically predicted, the agreement between the simulations implies that Gibbs-NVT can be used to validate Gibbs-NPT predictions when experimental data is not available. © 2013 Elsevier Inc.
L-J phase in a Cu2.2Mn0.8Al alloy
Jeng, S. C.; Liu, T. F.
1995-06-01
A new type of precipitate (designated L-J phase) with two variants was observed within the (DO3 + L21) matrix in a Cu2.2Mn0.8Al alloy. Transmission electron microscopy examinations indicated that the L-J phase has an orthorhombic structure with lattice parameters a = 0.413 nm, b = 0.254 nm and c = 0.728 nm. The orientation relationship between the L-J phase and the matrix is (100)L-J//(011) m , (010)L-J//(111) m and (001)L-J//(211) m . The rotation axis and rotation angle between two variants of the L-J phase are [021] and 90 deg. The L-J phase has never been observed in various Cu-Al, Cu-Mn, and Cu-Al-Mn alloy systems before.
Husowitz, B; Talanquer, V
2007-02-07
Density functional theory is used to explore the solvation properties of a spherical solute immersed in a supercritical diatomic fluid. The solute is modeled as a hard core Yukawa particle surrounded by a diatomic Lennard-Jones fluid represented by two fused tangent spheres using an interaction site approximation. The authors' approach is particularly suitable for thoroughly exploring the effect of different interaction parameters, such as solute-solvent interaction strength and range, solvent-solvent long-range interactions, and particle size, on the local solvent structure and the solvation free energy under supercritical conditions. Their results indicate that the behavior of the local coordination number in homonuclear diatomic fluids follows trends similar to those reported in previous studies for monatomic fluids. The local density augmentation is particularly sensitive to changes in solute size and is affected to a lesser degree by variations in the solute-solvent interaction strength and range. The associated solvation free energies exhibit a nonmonotonous behavior as a function of density for systems with weak solute-solvent interactions. The authors' results suggest that solute-solvent interaction anisotropies have a major influence on the nature and extent of local solvent density inhomogeneities and on the value of the solvation free energies in supercritical solutions of heteronuclear molecules.
Density-scaling exponents and virial potential-energy correlation ...
Indian Academy of Sciences (India)
This paper investigates the relation between the density-scaling exponent γ and the virial potential energy correlation coefficient R at several thermodynamic state points in three dimensions for the generalized (2n, n) Lennard-Jones (LJ) system for n = 4, 9, 12, 18, as well as for the standard n = 6 LJ system in two,three, and ...
Nayak, Bishnupriya; Menon, S. V. G.
2018-01-01
Enthalpy-based equation of state based on a modified soft sphere model for the fluid phase, which includes vaporization and ionization effects, is formulated for highly porous materials. Earlier developments and applications of enthalpy-based approach had not accounted for the fact that shocked states of materials with high porosity (e.g., porosity more than two for Cu) are in the expanded fluid region. We supplement the well known soft sphere model with a generalized Lennard-Jones formula for the zero temperature isotherm, with parameters determined from cohesive energy, specific volume and bulk modulus of the solid at normal condition. Specific heats at constant pressure, ionic and electronic enthalpy parameters and thermal excitation effects are calculated using the modified approach and used in the enthalpy-based equation of state. We also incorporate energy loss from the shock due to expansion of shocked material in calculating porous Hugoniot. Results obtained for Cu, even up to initial porosities ten, show good agreement with experimental data.
Oulebsir, Fouad; Vermorel, Romain; Galliero, Guillaume
2018-01-16
With the advent of graphene material, membranes based on single-layer nanoporous solids appear as promising devices for fluid separation, be it liquid or gaseous mixtures. The design of such architectured porous materials would greatly benefit from accurate models that can predict their transport and separation properties. More specifically, there is no universal understanding of how parameters such as temperature, fluid loading conditions, or the ratio of the pore size to the fluid molecular diameter influence the permeation process. In this study, we address the problem of pure supercritical fluids diffusing through simplified models of single-layer porous materials. Basically, we investigate a toy model that consists of a single-layer lattice of Lennard-Jones interaction sites with a slit gap of controllable width. We performed extensive equilibrium and biased molecular dynamics simulations to document the physical mechanisms involved at the molecular scale. We propose a general constitutive equation for the diffusional transport coefficient derived from classical statistical mechanics and kinetic theory, which can be further simplified in the ideal gas limit. This transport coefficient relates the molecular flux to the fluid density jump across the single-layer membrane. It is found to be proportional to the accessible surface porosity of the single-layer porous solid and to a thermodynamic factor accounting for the inhomogeneity of the fluid close to the pore entrance. Both quantities directly depend on the potential of mean force that results from molecular interactions between solid and fluid atoms. Comparisons with the simulations data show that the kinetic model captures how narrowing the pore size below the fluid molecular diameter lowers dramatically the value of the transport coefficient. Furthermore, we demonstrate that our general constitutive equation allows for a consistent interpretation of the intricate effects of temperature and fluid loading
Alternative Hamiltonian for molecular dynamics simulations in the grand canonical ensemble
International Nuclear Information System (INIS)
Lo, C.; Palmer, B.
1995-01-01
An alternative to the Hamiltonian of Cagin and Pettitt for performing molecular dynamics simulations in the grand canonical ensemble is presented and used as the basis for a new algorithm. The algorithm is tested on the ideal gas and the truncated and shifted Lennard-Jones fluid. Simulations are used to calculate the vapor--liquid coexistence points for the Lennard-Jones system and are found to be in agreement with previous calculations using Gibbs ensemble calculations and with the Nicolas equation of state. Simulations are also performed on the Lennard-Jones solid
Kazachenko, Sergey; Giovinazzo, Mark; Hall, Kyle Wm; Cann, Natalie M
2015-09-15
A custom code for molecular dynamics simulations has been designed to run on CUDA-enabled NVIDIA graphics processing units (GPUs). The double-precision code simulates multicomponent fluids, with intramolecular and intermolecular forces, coarse-grained and atomistic models, holonomic constraints, Nosé-Hoover thermostats, and the generation of distribution functions. Algorithms to compute Lennard-Jones and Gay-Berne interactions, and the electrostatic force using Ewald summations, are discussed. A neighbor list is introduced to improve scaling with respect to system size. Three test systems are examined: SPC/E water; an n-hexane/2-propanol mixture; and a liquid crystal mesogen, 2-(4-butyloxyphenyl)-5-octyloxypyrimidine. Code performance is analyzed for each system. With one GPU, a 33-119 fold increase in performance is achieved compared with the serial code while the use of two GPUs leads to a 69-287 fold improvement and three GPUs yield a 101-377 fold speedup. © 2015 Wiley Periodicals, Inc.
Fuentes-Herrera, M; Moreno-Razo, J A; Guzmán, O; López-Lemus, J; Ibarra-Tandi, B
2016-06-07
Molecular simulations in the canonical and isothermal-isobaric ensembles were performed to study the effect of varying the shape of the intermolecular potential on the phase diagram, critical, and interfacial properties of model fluids. The molecular interactions were modeled by the Approximate Non-Conformal (ANC) theory potentials. Unlike the Lennard-Jones or Morse potentials, the ANC interactions incorporate parameters (called softnesses) that modulate the steepness of the potential in their repulsive and attractive parts independently. This feature allowed us to separate unambiguously the role of each region of the potential on setting the thermophysical properties. In particular, we found positive linear correlation between all critical coordinates and the attractive and repulsive softness, except for the critical density and the attractive softness which are negatively correlated. Moreover, we found that the physical properties related to phase coexistence (such as span of the liquid phase between the critical and triple points, variations in the P-T vaporization curve, interface width, and surface tension) are more sensitive to changes in the attractive softness than to the repulsive one. Understanding the different roles of attractive and repulsive forces on phase coexistence may contribute to developing more accurate models of liquids and their mixtures.
Li, Yunlong; Gu, Yilin; Li, Juan; Xu, Mingzhu; Wei, Qing; Wang, Yuanhong
2015-01-01
Powdery mildew is a fungal disease found in a wide range of plants and can significantly reduce crop yields. Bacterial strain LJ02 is a biocontrol agent (BCA) isolated from a greenhouse in Tianjin, China. In combination of morphological, physiological, biochemical and phylogenetic analyses, strain LJ02 was classified as a new member of Bacillus amyloliquefaciens. Greenhouse trials showed that LJ02 fermentation broth (LJ02FB) can effectively diminish the occurrence of cucurbits powdery mildew. When treated with LJ02FB, cucumber seedlings produced significantly elevated production of superoxide dismutase, peroxidase, polyphenol oxidase and phenylalanine ammonia lyase as compared to that of the control. We further confirmed that the production of free salicylic acid (SA) and expression of one pathogenesis-related (PR) gene PR-1 in cucumber leaves were markedly elevated after treating with LJ02FB, suggesting that SA-mediated defense response was stimulated. Moreover, LJ02FB-treated cucumber leaves could secrete resistance-related substances into rhizosphere that inhibit the germination of fungi spores and the growth of pathogens. Finally, we separated bacterium and its fermented substances to test their respective effects and found that both components have SA-inducing activity and bacterium plays major roles. Altogether, we identified a BCA against powdery mildew and its mode of action by inducing systemic resistance such as SA signaling pathway.
Effect of surface tension on the behavior of adhesive contact based on Lennard-Jones potential law
Zhu, Xinyao; Xu, Wei
2018-02-01
The present study explores the effect of surface tension on adhesive contact behavior where the adhesion is interpreted by long-range intermolecular forces. The adhesive contact is analyzed using the equivalent system of a rigid sphere and an elastic half space covered by a membrane with surface tension. The long-range intermolecular forces are modeled with the Lennard‒Jones (L‒J) potential law. The current adhesive contact issue can be represented by a nonlinear integral equation, which can be solved by Newton‒Raphson method. In contrast to previous studies which consider intermolecular forces as short-range, the present study reveals more details of the features of adhesive contact with surface tension, in terms of jump instabilities, pull-off forces, pressure distribution within the contact area, etc. The transition of the pull-off force is not only consistent with previous studies, but also presents some new interesting characteristics in the current situation.
Molecular Simulation of the Vapor-Liquid Phase Behavior of Lennard-Jones Mixtures in Porous Solids
2006-09-01
sur la Catalyse, Centre National de la Recherche Scientifique, Group de Chimie Theorique, 2 Avenue Albert Einstein, 69626 Villeurbanne Cedex, France...and Group de Chimie Theorique, Ecole Normale Superieure de Lyon, 46 Allee d’Italie, 69364 Lyon, Cedex 07, France 14. ABSTRACT We present vapor...Scientifique, Group de Chimie Theorique, 2 Avenue Albert Einstein, 69626 Villeurbanne Cedex, France and Group de Chimie Theorique, Ecole Normale
Scaling relation and regime map of explosive gas–liquid flow of binary Lennard-Jones particle system
Inaoka, Hajime; Yukawa, Satoshi; Ito, Nobuyasu
2012-01-01
liquid droplets, and gas particles, which remain supercritical gaseous states under the depressurization realized by simulations. The system has a pipe-like structure similar to the model of a shock tube. We observed physical quantities and flow regimes
International Nuclear Information System (INIS)
Hoover, W.G.; Evans, D.J.; Hickman, R.B.; Ladd, A.J.C.; Ashurst, W.T.; Moran, B.
1980-01-01
A new Hamiltonian method for deformation simulations is related to the Green-Kubo fluctuation theory through perturbation theory and linear-response theory. Numerical results for the bulk and shear viscosity coefficients are compared to corresponding Green-Kubo calculations. Both viscosity coefficients depend similarly on frequency, in a way consistent with enhanced ''long-time tails.''
Diffusion processes and memory effects
International Nuclear Information System (INIS)
Mokshin, Anatolii V; Yulmetyev, Renat M; Haenggi, Peter
2005-01-01
We report the results of the numerical estimation of statistical memory effects in diffusion for two various systems: Lennard-Jones fluids and the model of the Brownian particle in a one-dimensional harmonic lattice. We have found the relation between the diffusion coefficient and the non-Markovity parameter, which is linear for the Lennard-Jones systems in liquid state. The relation between the memory measure and the excess entropy is also discussed here
Addendum to ''Density fluctuations in liquid rubidium''
International Nuclear Information System (INIS)
Haan, S.W.; Mountain, R.D.; Hsu, C.S.; Rahman, A.
1980-01-01
We performed molecular-dynamics simulations of liquid rubidium and the Lennard-Jones fluid at several densities and temperatures, and of a system whose pair potential is the repulsive core of the rubidium potential. In all cases, propagating density fluctuations occurred in the rubidiumlike systems at much shorter wavelengths than in the Lennard-Jones system. This indicates that the repulsive part of the pair potential is the dominant factor in determining the relaxation of short-wavelength density fluctuations
A study of highly correlated classical and quantum fluids
International Nuclear Information System (INIS)
Clements, B.E.
1988-01-01
We have determined, by molecular dynamics simulation, the l = 0, 2, 4, and 6 Legendre coefficients of the static pair-pair correlation function Q(r,r'), the dynamic pair-pair correlation function Q(r,r';t) and the dynamic four point correlation function S 4 (k, -k,q, -q;t). The interaction potential was taken to be Lennard-Jones. The simulation was carried out at two different values of density and temperature; one coinciding with that of liquid argon near its triple point and the other coinciding with high density argon at room temperature. We argue that an important contribution to the pair-pair correlation function comes from the thee-body correlations. We find that the Legendre coefficients of Q(r,r') provide strong evidence that, upon freezing, the resulting crystalline structure will be a close-packed structure. A study of dynamical fluctuations characterized by Legendre coefficients of the dynamic pair-pair correlation function support this assertion. Finally, we provide a discussion on a decoupling scheme, used in the literature, to approximate the static and dynamic four point correlation function. A variational calculation with the Penrose-Reatto-Chester-Jastrow density matrix is used to study the finite temperature properties of Bose quantum fluids. This analysis provides a systematic method for adding correction terms to the density matrix approach of Campbell, Ristig, Kurten and Senger. We find that the excitation spectrum for the elementary excitations has the proper temperature dependence in contrast to earlier calculations
A Dicarboxylate Transporter, LjALMT4, Mainly Expressed in Nodules of Lotus japonicus.
Takanashi, Kojiro; Sasaki, Takayuki; Kan, Tomohiro; Saida, Yuka; Sugiyama, Akifumi; Yamamoto, Yoko; Yazaki, Kazufumi
2016-07-01
Legume plants can establish symbiosis with soil bacteria called rhizobia to obtain nitrogen as a nutrient directly from atmospheric N2 via symbiotic nitrogen fixation. Legumes and rhizobia form nodules, symbiotic organs in which fixed-nitrogen and photosynthetic products are exchanged between rhizobia and plant cells. The photosynthetic products supplied to rhizobia are thought to be dicarboxylates but little is known about the movement of dicarboxylates in the nodules. In terms of dicarboxylate transporters, an aluminum-activated malate transporter (ALMT) family is a strong candidate responsible for the membrane transport of carboxylates in nodules. Among the seven ALMT genes in the Lotus japonicus genome, only one, LjALMT4, shows a high expression in the nodules. LjALMT4 showed transport activity in a Xenopus oocyte system, with LjALMT4 mediating the efflux of dicarboxylates including malate, succinate, and fumarate, but not tricarboxylates such as citrate. LjALMT4 also mediated the influx of several inorganic anions. Organ-specific gene expression analysis showed LjALMT4 mRNA mainly in the parenchyma cells of nodule vascular bundles. These results suggest that LjALMT4 may not be involved in the direct supply of dicarboxylates to rhizobia in infected cells but is responsible for supplying malate as well as several anions necessary for symbiotic nitrogen fixation, via nodule vasculatures.
Flexible equation of state for a hard sphere and Lennard–Jones fluid ...
Indian Academy of Sciences (India)
Equation of state; Lennard–Jones potential; hard-sphere potential; liquid mixture; computer simulation. ... deviation than Barker–Henderson BH2 for LJ fluids, and results are much closer to molecular dynamics (MD) simulations than expectations and reproduce the existing simulation data and present EoS for LJ potential, ...
Stochastic characteristics and Second Law violations of atomic fluids in Couette flow
Raghavan, Bharath V.; Karimi, Pouyan; Ostoja-Starzewski, Martin
2018-04-01
Using Non-equilibrium Molecular Dynamics (NEMD) simulations, we study the statistical properties of an atomic fluid undergoing planar Couette flow, in which particles interact via a Lennard-Jones potential. We draw a connection between local density contrast and temporal fluctuations in the shear stress, which arise naturally through the equivalence between the dissipation function and entropy production according to the fluctuation theorem. We focus on the shear stress and the spatio-temporal density fluctuations and study the autocorrelations and spectral densities of the shear stress. The bispectral density of the shear stress is used to measure the degree of departure from a Gaussian model and the degree of nonlinearity induced in the system owing to the applied strain rate. More evidence is provided by the probability density function of the shear stress. We use the Information Theory to account for the departure from Gaussian statistics and to develop a more general probability distribution function that captures this broad range of effects. By accounting for negative shear stress increments, we show how this distribution preserves the violations of the Second Law of Thermodynamics observed in planar Couette flow of atomic fluids, and also how it captures the non-Gaussian nature of the system by allowing for non-zero higher moments. We also demonstrate how the temperature affects the band-width of the shear-stress and how the density affects its Power Spectral Density, thus determining the conditions under which the shear-stress acts is a narrow-band or wide-band random process. We show that changes in the statistical characteristics of the parameters of interest occur at a critical strain rate at which an ordering transition occurs in the fluid causing shear thinning and affecting its stability. A critical strain rate of this kind is also predicted by the Loose-Hess stability criterion.
Molecular dynamics studies of transport properties and equation of state of supercritical fluids
Nwobi, Obika C.
Many chemical propulsion systems operate with one or more of the reactants above the critical point in order to enhance their performance. Most of the computational fluid dynamics (CFD) methods used to predict these flows require accurate information on the transport properties and equation of state at these supercritical conditions. This work involves the determination of transport coefficients and equation of state of supercritical fluids by equilibrium molecular dynamics (MD) simulations on parallel computers using the Green-Kubo formulae and the virial equation of state, respectively. MD involves the solution of equations of motion of a system of molecules that interact with each other through an intermolecular potential. Provided that an accurate potential can be found for the system of interest, MD can be used regardless of the phase and thermodynamic conditions of the substances involved. The MD program uses the effective Lennard-Jones potential, with system sizes of 1000-1200 molecules and, simulations of 2,000,000 time-steps for computing transport coefficients and 200,000 time-steps for pressures. The computer code also uses linked cell lists for efficient sorting of molecules, periodic boundary conditions, and a modified velocity Verlet algorithm for particle displacement. Particle decomposition is used for distributing the molecules to different processors of a parallel computer. Simulations have been carried out on pure argon, nitrogen, oxygen and ethylene at various supercritical conditions, with self-diffusion coefficients, shear viscosity coefficients, thermal conductivity coefficients and pressures computed for most of the conditions. Results compare well with experimental and the National Institute of Standards and Technology (NIST) values. The results show that the number of molecules and the potential cut-off radius have no significant effect on the computed coefficients, while long-time integration is necessary for accurate determination of the
Chaotic dynamics in dense fluids
International Nuclear Information System (INIS)
Posch, H.A.; Hoover, W.G.
1987-09-01
We present calculations of the full spectra of Lyapunov exponents for 8- and 32-particle systems with periodic boundary conditions and interacting with the repulsive part of a Lennard-Jones potential both in equilibrium and nonequilibrium steady states. Lyapunov characteristic exponents λ/sub n/ describe the mean exponential rates of divergence and convergence of neighbouring trajectories in phase-space. They are useful in characterizing the stochastic properties of a dynamical system. A new algorithm for their calculation is presented which incorporates ideas from control theory and constraint nonequilibrium molecular dynamics. 4 refs., 1 fig
Cluster pair correlation function of simple fluids: energetic connectivity criteria
Pugnaloni, Luis A.; Zarragoicoechea, Guillermo J.; Vericat, Fernando
2006-01-01
We consider the clustering of Lennard-Jones particles by using an energetic connectivity criterion proposed long ago by T.L. Hill [J. Chem. Phys. 32, 617 (1955)] for the bond between pairs of particles. The criterion establishes that two particles are bonded (directly connected) if their relative kinetic energy is less than minus their relative potential energy. Thus, in general, it depends on the direction as well as on the magnitude of the velocities and positions of the particles. An integ...
Heyes, D. M.; Nuevo, M. J.; Morales, J. J.
Following on from our previous study (Heyes, D. M., Nuevo, M. J, and Morales, J. J., 1996, Molec. Phys., 88, 1503), molecular dynamics simulations have been carried out of translational and rotational diffusion of atomistically rough near-spherical solid Lennard-Jones (LJ) clusters immersed in a Weeks-Chandler-Andersen liquid solvent. A single cluster consisting of up to about 100LJ particles as part of an 8000 atom fluid system was considered in each case. The translational and rotational diffusion coefficients decrease with increasing cluster size and solvent density (roughly in proportion to the molar volume of the solvent). The simulations reveal that for clusters in excess of about 30LJ atoms there is a clear separation of timescales between angular velocity and orientation relaxation which adhere well to the small-step diffusion model encapsulated in Hubbard's relationship. For 100 atom clusters both the StokesEinstein (translation) and Stokes-Einstein-Debye (rotation) equations apply approximately. The small departures from these reference solutions indicate that the translational relaxation experiences a local viscosity in excess of the bulk value (typically by ~ 30%), whereas rotational relaxation experiences a smaller viscosity than the bulk (typically by ~ 30%) reasonably in accord with the Gierer-Wirtz model. Both of these observations are consistent with an observed layering of the liquid molecules next to the cluster observed in our previous study.
A dynamic lattice searching method with rotation operation for optimization of large clusters
International Nuclear Information System (INIS)
Wu Xia; Cai Wensheng; Shao Xueguang
2009-01-01
Global optimization of large clusters has been a difficult task, though much effort has been paid and many efficient methods have been proposed. During our works, a rotation operation (RO) is designed to realize the structural transformation from decahedra to icosahedra for the optimization of large clusters, by rotating the atoms below the center atom with a definite degree around the fivefold axis. Based on the RO, a development of the previous dynamic lattice searching with constructed core (DLSc), named as DLSc-RO, is presented. With an investigation of the method for the optimization of Lennard-Jones (LJ) clusters, i.e., LJ 500 , LJ 561 , LJ 600 , LJ 665-667 , LJ 670 , LJ 685 , and LJ 923 , Morse clusters, silver clusters by Gupta potential, and aluminum clusters by NP-B potential, it was found that both the global minima with icosahedral and decahedral motifs can be obtained, and the method is proved to be efficient and universal.
International Nuclear Information System (INIS)
Palmer, B.J.
1994-01-01
A method to calculate the thermal diffusivity D T from spontaneous fluctuations in the local heat energy density is presented. Calculations of the thermal diffusivity are performed for the Lennard-Jones fluid, carbon dioxide, and water. The results for the Lennard-Jones fluid are in agreement with calculations of the thermal conductivity using Green-Kubo relations and nonequilibrium molecular-dynamics techniques. The results for carbon dioxide and water give thermal diffusivities within a factor of 2 of the experimental values
Hołyst, Robert; Litniewski, Marek; Jakubczyk, Daniel
2017-09-13
Transport of heat to the surface of a liquid is a limiting step in the evaporation of liquids into an inert gas. Molecular dynamics (MD) simulations of a two component Lennard-Jones (LJ) fluid revealed two modes of energy transport from a vapour to an interface of an evaporating droplet of liquid. Heat is transported according to the equation of temperature diffusion, far from the droplet of radius R. The heat flux, in this region, is proportional to temperature gradient and heat conductivity in the vapour. However at some distance from the interface, Aλ, (where λ is the mean free path in the gas), the temperature has a discontinuity and heat is transported ballistically i.e. by direct individual collisions of gas molecules with the interface. This ballistic transport reduces the heat flux (and consequently the mass flux) by the factor R/(R + Aλ) in comparison to the flux obtained from temperature diffusion. Thus it slows down the evaporation of droplets of sizes R ∼ Aλ and smaller (practically for sizes from 10 3 nm down to 1 nm). We analyzed parameter A as a function of interactions between molecules and their masses. The rescaled parameter, A(k B T b /ε 11 ) 1/2 , is a linear function of the ratio of the molecular mass of the liquid molecules to the molecular mass of the gas molecules, m 1 /m 2 (for a series of chemically similar compounds). Here ε 11 is the interaction parameter between molecules in the liquid (proportional to the enthalpy of evaporation) and T b is the temperature of the gas in the bulk. We tested the predictions of MD simulations in experiments performed on droplets of ethylene glycol, diethylene glycol, triethylene glycol and tetraethylene glycol. They were suspended in an electrodynamic trap and evaporated into dry nitrogen gas. A changes from ∼1 (for ethylene glycol) to approximately 10 (for tetraethylene glycol) and has the same dependence on molecular parameters as obtained for the LJ fluid in MD simulations. The value of x = A
2012-02-07
..., and the FAA must issue a finding of regulatory adequacy pursuant to Sec. 611 of Public Law 92-574, the ``Noise Control Act of 1972.'' The FAA issues special conditions, as defined in 14 CFR 11.19, in... novel or unusual design features: The Model LJ-200-1A10 airplane flight deck design incorporates a...
DEFF Research Database (Denmark)
Toxværd, Søren; Dyre, J. C.
2011-01-01
. Lett. 103, 170601 (2009);10.1103/PhysRevLett.103.170601 J. Chem. Phys. 134, 214503 (2011)10.1063/1.3592709] . We present simulations of the standard Lennard-Jones liquid at several condensed-fluid state points, including a fairly low density state and a very high density state, as well as simulations...
Calculation of Liquid Water-Hydrate-Methane Vapor Phase Equilibria from Molecular Simulations
DEFF Research Database (Denmark)
Jensen, Lars; Thomsen, Kaj; von Solms, Nicolas
2010-01-01
using the TIP4P/ice potential and a united-atom Lennard-Jones potential. respectively. The equilibrium calculation method for this system has three components, (i) thermodynamic integration from a supercritical ideal gas to obtain the fluid-phase chemical potentials. (ii) calculation of the chemical...
Results of the radiological survey at 4 Branca Court, Lodi, New Jersey (LJ037)
International Nuclear Information System (INIS)
Foley, R.D.; Floyd, L.M.; Carrier, R.R.; Crutcher, J.W.
1989-06-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 4 Branca Court, Lodi, New Jersey (LJ037), was conducted during 1985 and 1986. Results of the survey demonstrated no radionuclide concentrations in excess of the DOE Formerly Utilized Sites Remedial Action Program criteria. However, this property is apparently located directly over the old Lodi Brook streambed. This factor in combination with the elevated gamma logs of several auger holes is sufficient to recommend this site for inclusion in the DOE remedial action program. 5 refs., 5 figs., 4 tabs
Results of the radiological survey at 30 Long Valley Road, Lodi, New Jersey (LJ045)
International Nuclear Information System (INIS)
Cottrell, W.D.; Floyd, L.M.; Francis, M.W.; Mynatt, J.O.
1989-11-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 30 Long Valley Road, Lodi, New Jersey (LJ045), was conducted during 1985, 1986, and 1987. Some radionuclide measurements were greater than typical background levels in the northern New Jersey area. However, results of the survey demonstrated no radionuclide concentrations in excess of the DOE Formerly Utilized Sites Remedial Action Program criteria. 5 refs., 10 figs., 3 tabs
Results of the radiological survey at 6 Branca Court, Lodi, New Jersey (LJ041)
International Nuclear Information System (INIS)
Foley, R.D.; Floyd, L.M.; Carrier, R.F.; Crutcher, J.W.
1989-06-01
Maywood Chemical works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rate earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 6 Branca Court, Lodi, New Jersey (LJ041), was conducted during 1985 and 1986. Results of the survey demonstrated radionuclide concentrations in excess of the DOE Formerly Utilized Sites Remedial Act program criteria. The radionuclide distributions are typical of the type of material originating from the MCW site. 6 figs., 3 tabs
Results of the radiological survey at 19 Redstone Lane, Lodi, New Jersey (LJ056)
International Nuclear Information System (INIS)
Cottrell, W.D.; Floyd, L.M.; Francis, M.W.; Mynatt, J.O.
1989-10-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 19 Redstone Lane, Lodi, New Jersey (LJ056), was conducted during 1985 and 1986. Results of the survey demonstrated no radionuclide concentrations in excess of the DOE Formerly Utilized Sites Remedial Action Program criteria. The radionuclide distributions were not significantly different from normal background levels in the northern New Jersey area. 4 refs., 4 figs., 3 tabs
Results of the radiological survey at 62 Trudy Drive, Lodi, New Jersey (LJ080)
International Nuclear Information System (INIS)
Foley, R.D.; Floyd, L.M.
1989-06-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 62 Trudy Drive, Lodi, New Jersey (LJ080), was conducted during 1988. Results of the survey demonstrated radionuclide concentrations in excess of the DOE Formerly Utilized Sites Remedial Action Program criteria. The radionuclide distributions are typical of the type of material originating from the MCW site. 5 refs., 5 figs., 3 tabs
Results of the radiological survey at 70 State Highway 46, Lodi, New Jersey (LJ094)
International Nuclear Information System (INIS)
Foley, R.D.; Floyd, L.M.
1989-11-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 70 State Highway 46, Lodi, New Jersey (LJ094), was conducted during 1988. 4 refs., 5 figs., 3 tabs
Results of the radiological survey at 72 Sidney Stret, Lodi, New Jersey (LJ067)
International Nuclear Information System (INIS)
Foley, R.D.; Carrier, R.F.; Floyd, L.M.; Crutcher, J.W.
1989-09-01
Maywood Chemical Works (MCW) of Maywood, New jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residues used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 72 Sidney Street, Lodi, New Jersey (LJ067), was conducted during 1987. Results indicated concentrations of 232 Th slightly in excess of the DOE remedial action criterion for subsurface soil. This finding, coupled with the fact that adjacent properties have been designated by DOE for remedial action, and that the old Lodi Brook streambed is apparently beneath the property, suggests that it be considered for inclusion in the DOE remedial action program. 4 refs., 5 figs., 3 tabs
Results of the radiological survey at 174 Essex Street, Lodi, New Jersey (LJ073)
International Nuclear Information System (INIS)
Foley, R.D.; Floyd, L.M.; Carrier, R.F.; Crutcher, J.W.
1989-06-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 174 Essex Street, Lodi, New Jersey (LJ073), was conducted during 1987. Results of the survey demonstrated radionuclide concentrations in excess of the DOE Formerly Utilized Sites Remedial Action Program criteria. The radionuclide distributions are typical of the type of material originating from the MCW site
Results of the radiological survey at 160 Essex Street, Lodi, New Jersey (LJ072)
International Nuclear Information System (INIS)
Foley, R.D.; Floyd, L.M.; Carrier, R.F.; Crutcher, J.W.
1989-06-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 160 Essex Street, Lodi, New Jersey (LJ072), was conducted during 1987. Results of the survey demonstrated radionuclide concentrations in excess of the DOE Formerly Utilized Sites Remedial Action Program criteria. The radionuclide distributions are typical of the type of material originating from the MCW site. 4 refs., 10 figs., 2 tabs
Results of the radiological survey at 99 Garibaldi Avenue, Lodi, New Jersey (LJ064)
International Nuclear Information System (INIS)
Foley, R.D.; Floyd, L.M.; Crutcher, J.W.
1989-07-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 99 Garibaldi Avenue, Lodi, New Jersey (LJ064), was conducted during 1987. Results of the survey demonstrated radionuclide concentrations in excess of the DOE Formerly Utilized Sites Remedial Action Program criteria. The radionuclide distributions are typical of the type of material originating from the MCW site. 4 refs., 8 figs., 3 tabs
Results of the radiological survey at 2 Branca Court, Lodi, New Jersey (LJ036)
International Nuclear Information System (INIS)
Foley, R.D.; Floyd, L.M.; Carrier, R.F.; Crutcher, J.W.
1989-06-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1961 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 2 Branca Court, Lodi, New Jersey (LJ036), was conducted during 1985 and 1986. Results of the survey demonstrated radionuclide concentrations in excess of the DOE Formerly Utilized Sites Remedial Action Program criteria. The radionuclide distributions are typical of the type of material originating from the MCW site
Results of the radiological survey at 9 Hancock Street, Lodi, New Jersey (LJ028)
International Nuclear Information System (INIS)
Cottrell, W.D.; Floyd, L.M.; Francis, M.W.; Mynatt, J.O.
1989-09-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 9 Hancock Street, Lodi, New Jersey (LJ028), was conducted during 1985 and 1986. Some radionuclide measurements were greater than typical background levels in the northern New Jersey area. However, results of the survey demonstrated no radionuclide concentrations in excess of the DOE Formerly Utilized Sites Remedial Action Program criteria. 5 refs., 6 figs., 3 tabs
Results of the radiological survey at 112 Avenue E, Lodi, New Jersey (LJ082)
International Nuclear Information System (INIS)
Foley, R.D.; Floyd, L.M.
1989-06-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residue, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 112 Avenue E, Lodi, New Jersey (LJ082), was conducted during 1988. Results of the survey demonstrated radionuclide concentrations in excess of the DOE Formerly Utilized Sites Remedial Action Program criteria. The radionuclide distributions are typical of the type of material originating from the MCW site. 2 figs., 3 tabs
Results of the radiological survey at 108 Avenue E, Lodi, New Jersey (LJ084)
International Nuclear Information System (INIS)
Foley, R.D.; Floyd, L.M.
1989-06-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 108 Avenue E, Lodi, New Jersey (LJ084), was conducted during 1988. Results of the survey demonstrated radionuclide concentrations in excess of the DOE Formerly Utilized Sites Remedial Action Program criteria. The radionuclide distributions are typical of the type of material originating from the MCW site. 5 refs., 2 figs., 2 tabs
Results of the radiological survey at 106 Columbia Lane, Lodi, New Jersey (LJ063)
International Nuclear Information System (INIS)
Foley, R.D.; Floyd, L.M.; Crutcher, J.W.
1989-07-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 106 Columbia Lane, Lodi, New Jersey (LJ063), was conducted during 1987. Results of the survey demonstrated radionuclide concentrations in excess of the DOE Formerly Utilized Sites Remedial Action Program criteria. The radionuclide distributions are typical of the type of material originating from the MCW site. 4 refs., 7 figs., 3 tabs
Results of the radiological survey at 15 John Street, Lodi, New Jersey (LJ087)
International Nuclear Information System (INIS)
Foley, R.D.; Floyd, L.M.
1989-12-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 15 John Street, Lodi, New Jersey (LJ087), was conducted during 1988. 5 refs., 3 figs., 3 tabs
Results of the radiological survey at 32 Long Valley Road, Lodi, New Jersey (LJ046)
International Nuclear Information System (INIS)
Cottrell, W.D.; Floyd, L.M.; Francis, M.W.; Mynatt, J.O.
1989-10-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 32 Long Valley Road, Lodi, New Jersey (LJ046), was conducted during 1985, 1986, and 1987. Some radionuclide measurements were greater than typical background levels in the northern New Jersey area. However, results of the survey demonstrated no radionuclide concentrations in excess of the DOE Formerly Utilized Sites Remedial Action Program criteria. 5 refs., 6 figs., 3 tabs
Results of the radiological survey at 3 Branca Court, Lodi, New Jersey (LJ038)
International Nuclear Information System (INIS)
Foley, R.D.; Floyd, L.M.; Carrier, R.F.
1989-10-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 3 Branca Court, Lodi, New Jersey (LJ038), was conducted during 1985 and 1986. 4 refs., 4 figs., 3 tabs
Results of the radiological survey at 17 Redstone Lane, Lodi, New Jersey (LJ030)
International Nuclear Information System (INIS)
Foley, R.D.; Floyd, L.M.; Carrier, R.F.; Crutcher, J.W.
1989-06-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 17 Redstone Lane, Lodi, New Jersey (LJ030), was conducted during 1985 and 1986. Results of the survey demonstrated radionuclide concentrations in excess of the DOE Formerly Utilized Sites Remedial Action Program criteria. The radionuclide distributions are typical of the type of material originating from the MCW site. 4 refs., 7 figs., 3 tabs
Results of the radiological survey at 10 Long Valley Road, Lodi, New Jersey (LJ055)
International Nuclear Information System (INIS)
Foley, R.D.; Floyd, L.M.; Carrier, R.F.
1989-11-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 10 Long Valley Road, Lodi, New Jersey (LJ055), was conducted during 1985 and 1986. Results of the survey demonstrated no radionuclide concentrations in excess of the DOE Formerly Utilized Sites Remedial Action Program criteria. The radionuclide distributions were not significantly different from normal background levels in the northern New Jersey area. 4 refs., 5 figs., 3 tabs
Results of the radiological survey at 79 Avenue B, Lodi, New Jersey (LJ091)
International Nuclear Information System (INIS)
Foley, R.D.; Floyd, L.M.
1989-06-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 79 Avenue B, Lodi, New Jersey (LJ091), was conducted during 1988. Results of the survey demonstrated radionuclide concentrations in excess of the DOE Formerly Utilized Sites Remedial Action Program criteria. The radionuclide distributions are typical of the type of material originating from the MCW site. 5 refs., 2 figs., 2 tabs
Results of the radiological survey at 112 Columbia Lane, Lodi, New Jersey (LJ068)
International Nuclear Information System (INIS)
Foley, R.D.; Floyd, L.M.; Carrier, R.F.
1989-11-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 112 Columbia Lane, Lodi, New Jersey (LJ068), was conducted during 1987. 4 refs., 6 figs., 3 tabs
Results of the radiological survey at 205 Main Street, Lodi, New Jersey (LJ075)
International Nuclear Information System (INIS)
Foley, R.D.; Carrier, R.F.; Floyd, L.M.; Crutcher, J.W.
1989-08-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 205 Main Street, Lodi, New Jersey (LJ075), was conducted during 1987 and 1988. Results of the survey indicated radioactivity in the range of normal background for the northern New Jersey area. Radiological assessments of soil samples from the site demonstrate no radionuclide concentrations in excess of DOE Formerly Utilized Sites Remedial Action Program criteria. 5 refs., 21 figs., 3 tabs
Results of the radiological survey at 12 Long Valley Road, Lodi, New Jersey (LJ054)
International Nuclear Information System (INIS)
Foley, R.D.; Floyd, L.M.; Carrier, R.F.
1989-11-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extracting process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 12 Long Valley Road, Lodi, New Jersey (LJ054), was conducted during 1985 and 1986. Results of the survey demonstrated no radionuclide concentrations in excess of the DOE Formerly Utilized Sites Remedial Action Program criteria. The radionuclide distributions were not significantly different from normal background levels in the northern New Jersey area
Results of the radiological survey at 1 Branca Court, Lodi, New Jersey (LJ034)
International Nuclear Information System (INIS)
Foley, R.D.; Floyd, L.M.; Carrier, R.F.
1989-10-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 1 Branca Court, Lodi, New Jersey (LJ034), was conducted during 1985 and 1986. Results of the survey demonstrated no radionuclide concentrations in excess of the DOE Formerly Utilized Sites Remedial Action program criteria. The radionuclide distributions were not significantly different from normal background levels in the northern New Jersey area. 4 refs., 4 figs., 3 tabs
Results of the radiological survey at 7 Redstone Lane, Lodi, New Jersey (LJ044)
International Nuclear Information System (INIS)
Cottrell, W.D.; Floyd, L.M.; Francis, M.W.; Mynatt, J.O.
1989-10-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclides analyses. The survey of this site, 7 Redstone Lane, Lodi, New Jersey (LJ044), was conducted during 1985 and 1986. Some radionuclide measurements were greater than typical background levels in the northern New Jersey area. However, results of the survey demonstrated no radionuclide concentrations in excess of the DOE Formerly Utilized Sites Remedial Action Program criteria. 5 refs., 4 figs., 3 tabs
Results of the radiological survey at 24 Long Valley Road, Lodi, New Jersey (LJ048)
International Nuclear Information System (INIS)
Cottrell, W.D.; Floyd, L.M.; Francis, M.W.; Mynatt, J.O.
1989-08-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monozite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 24 Long Valley Road, Lodi, New Jersey (LJ048), was conducted during 1985 and 1986. Results of the survey demonstrated radionuclide concentrations in excess of the DOE Formerly Utilized Sites Remedial Action Program criteria. The radionuclide distributions are typical of the type of material originating from the MCW site. 4 refs., 8 figs., 3 tabs
Results of the radiological survey at 113 Avenue E, Lodi, New Jersey (LJ081)
International Nuclear Information System (INIS)
Foley, R.D.; Floyd, L.M.
1989-06-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 113 Avenue E, Lodi, New Jersey (LJ081), was conducted during 1988. Results of the survey demonstrated radionuclide concentrations in excess of the DOE Formerly Utilized Sites Remedial Action Program criteria. The radionuclide distributions are typical of the type of material originating from the MCW site. 5 refs, 2 figs., 3 tabs
Results of the radiological survey at 4 Hancock Street, Lodi, New Jersey (LJ060)
International Nuclear Information System (INIS)
Foley, R.D.; Carier, R.F.; Floyd, L.M.; Crutcher, J.W.
1989-09-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 4 Hancock Street, Lodi, New Jersey (LJ060), was conducted during 1985 and 1986. Gamma logging results found during this survey and during a previous survey conducted by Bechtel National, Incorporated, strongly indicated radionuclide concentrations in subsurface soil in excess of DOE remedial action criteria. This finding, coupled with the fact that adjacent properties have been found to be contaminated and that Lodi Brook apparently flows under the property, suggests that it be considered for inclusion in the DOE remedial action program. 5 refs., 4 figs., 4 tabs
Results of the radiological survey at 80 Industrial Road, Lodi, New Jersey (LJ061)
International Nuclear Information System (INIS)
Foley, R.D.; Carrier, R.F.; Floyd, L.M.; Crutcher, J.W.
1989-07-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 80 Industrial Road, Lodi, New Jersey (LJ061), was conducted during 1985 and 1986. Results of the survey demonstrated radionuclide concentrations in excess of DOE remedial action criteria, primarily from the 232 Th decay chain, with some contamination from 226 Ra. The radionuclide distributions are typical of the type of material originating from the MCW site. 5 refs., 11 figs., 3 tabs
Results of the radiological survey at 90 C Avenue, Lodi, New Jersey (LJ079)
International Nuclear Information System (INIS)
Foley, R.D.; Floyd, L.M.
1989-06-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducted an investigative radiological survey during 1988 at 90 C Avenue, Lodi, New Jersey (LJ079), one of the properties in the vicinity of the MCW site. The survey included a gamma radiation scan of the surface and at one meter above the surface, as well as radionuclide sampling of surface and subsurface soil. The survey objective was to determine whether this site was contaminated with radioactive residues derived from MCW, principally 232 Th. Results of the survey demonstrated radionuclide concentrations in excess of DOE remedial action criteria, primarily from the 232 Th decay chain, with some contamination from 226 Ra. The radionuclide distributions are typical of the type of material originating from the MCW site. 5 refs., 3 figs., 3 tabs
Results of the radiological survey at 28 Long Valley Road, Lodi, New Jersey (LJ047)
International Nuclear Information System (INIS)
Cottrell, W.D.; Floyd, L.M.; Francis, M.W.; Mynatt, J.O.
1989-10-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 28 Long Valley Road, Lodi, New Jersey (LJ047), was conducted during 1985, 1986, 1987. Some radionuclide measurements were greater than typical background levels in the northern New Jersey area. However, results of the Survey demonstrated no radionuclide concentrations in excess of the DOE Formerly Utilized Sites Remedial Action Program criteria. 5 refs., 8 figs., 3 tabs
Results of the radiological survey at 14 Long Valley Road, Lodi, New Jersey (LJ070)
International Nuclear Information System (INIS)
Foley, R.D.; Carrier, R.F.
1989-12-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 14 Long Valley Road, Lodi New Jersey (LJ070), was conducted during 1987. Survey measurements indicate that the property contained radioactive contamination primarily from the 232 Th decay chain. The radionuclide distributions are typical of the type of material originating from processing operations at the MCW. 5 refs., 5 figs., 3 tabs
Results of the radiological survey at 10 Hancock Street, Lodi, New Jersey (LJ031)
International Nuclear Information System (INIS)
Foley, R.D.; Floyd, L.M.; Carrier, R.F.; Crutcher, J.W.
1989-06-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling from radionuclide analyses. The survey of this site, 10 Hancock Street, Lodi, New Jersey (LJ031), was conducted during 1985 and 1986. Results of the survey demonstrated radionuclide concentrations in excess of the DOE Formerly Utilized Sites Remedial Action Program criteria. The radionuclide distributions are typical of the type of material originating from the MCW site. 4 refs., 4 figs., 3 tabs
Results of the radiological survey at 6 Hancock Street, Lodi, New Jersey (LJ033)
International Nuclear Information System (INIS)
Foley, R.D.; Floyd, L.M.; Carrier, R.F.; Crutcher, J.W.
1989-06-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth, earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 6 Hancock Street, Lodi, New Jersey (LJ033), was conducted during 1985 and 1986. Results of the survey demonstrated radionuclide concentrations in excess of the DOE Formerly Utilized Remedial Action Program criteria. The radionuclide distributions are typical of the type of material originating from the MCW site
Results of the radiological survey at 7 Hancock Street, Lodi, New Jersey (LJ027)
International Nuclear Information System (INIS)
Cottrell, W.D.; Floyd, L.M.; Francis, M.W.; Mynatt, J.O.
1989-09-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. AT the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 7 Hancock Street, Lodi, New Jersey (LJ027), was conducted during 1985 and 1986. Results of the survey demonstrated radionuclide concentrations in excess of the DOE Formerly Utilized Sites Remedial Action Program criteria. The radionuclide distributions are typical of the type of material originating from the MCW site. 5 refs., 5 figs., 3 tabs
Results of the radiological survey at 48 Long Valley Road, Lodi, New Jersey (LJ085)
International Nuclear Information System (INIS)
Foley, R.D.; Floyd, L.M.
1989-11-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 48 Long Valley Road, Lodi, New Jersey (LJ085), was conducted during 1988. 5 refs., 6 figs., 3 tabs
Results of the radiological survey at 105 Garibaldi Avenue, Lodi, New Jersey (LJ065)
International Nuclear Information System (INIS)
Foley, R.D.; Floyd, L.M.; Carrier, R.F.
1989-11-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 105 Garibaldi Avenue, Lodi, New Jersey (LJ065), was conducted during 1987. 4 refs., 4 figs., 3 tabs
Results of the radiological survey at 104 Avenue E, Lodi, New Jersey (LJ086)
International Nuclear Information System (INIS)
Foley, R.D.; Floyd, L.M.
1989-12-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 104 Avenue E, Lodi, New Jersey (LJ086), was conducted during 1988. 5 refs., 2 figs., 3 tabs
Wang, Yue; Zheng, Yuanyuan; Tu, Zuoyu; Dai, Yongguo; Xu, Hong; Lv, Li; Wang, Jihong
2017-02-01
Recombinant Lampetra japonica RGD peptide (rLj-RGD3) is a soluble toxin protein with three RGD (Arg-Gly-Asp) motifs and a molecular weight of 13.5kDa. The aim of this study was to investigate the effects and mechanisms of rLj-RGD3 on tumor growth and survival in pancreatic carcinoma Panc-1 cell-bearing mice. A Panc-1 human pancreatic carcinoma-bearing nude mouse model was successfully generated, and the animals were treated with different doses of rLj-RGD3 for 3 weeks. The volume and weight of the subcutaneous tumors, the survival of the nude mice, histopathological changes, the intratumoral MVD, the number of apoptotic Panc-1 cells, and apoptosis-related proteins and gene expressions were determined. rLj-RGD3 significantly decreased the tumor volumes and weights, and the maximum tumor volume and weight IR values were 53.2% (pPanc-1-bearing nude mice treated with rLj-RGD3 was increased by 56.3% (pPanc-1 cells in a nude mouse model, implying that rLj-RGD3 may serve as a potent clinical therapeutic agent for human pancreatic carcinoma. Copyright © 2016 Elsevier Inc. All rights reserved.
Results of the radiological survey at 9 Redstone Lane, Lodi, New Jersey (LJ069)
International Nuclear Information System (INIS)
Foley, R.D.; Carrier, R.F.
1989-07-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process waste and residues associated with the production and refining of thorium and thorium compounds from monozite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Areas residents used the sandlike waste from this thorium extraction process mixed with teas and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigate radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, 9 Redstone Lane, Lodi, New Jersey (LJ069), was conducted during 1987. Measurements at the private property located at 9 Redstone Lane indicate slightly elevated gamma exposure rates in association with cinder-like material observed in logging holes. These elevated levels result from naturally occurring radioactivity present in such substances as ashes and cinders. They are not related to the deposit of residues from processing operations at the MCW site. All other radiological findings conform to the guidelines established by the DOE for the Maywood, New Jersey, area remedial action plan. 4 refs., 3 figs., 3 tabs
Monte Carlo Molecular Simulation with Isobaric-Isothermal and Gibbs-NPT Ensembles
Du, Shouhong
2012-01-01
This thesis presents Monte Carlo methods for simulations of phase behaviors of Lennard-Jones fluids. The isobaric-isothermal (NPT) ensemble and Gibbs-NPT ensemble are introduced in detail. NPT ensemble is employed to determine the phase diagram of pure component. The reduced simulation results are verified by comparison with the equation of state by by Johnson et al. and results with L-J parameters of methane agree considerably with the experiment measurements. We adopt the blocking method for variance estimation and error analysis of the simulation results. The relationship between variance and number of Monte Carlo cycles, error propagation and Random Number Generator performance are also investigated. We review the Gibbs-NPT ensemble employed for phase equilibrium of binary mixture. The phase equilibrium is achieved by performing three types of trial move: particle displacement, volume rearrangement and particle transfer. The simulation models and the simulation details are introduced. The simulation results of phase coexistence for methane and ethane are reported with comparison of the experimental data. Good agreement is found for a wide range of pressures. The contribution of this thesis work lies in the study of the error analysis with respect to the Monte Carlo cycles and number of particles in some interesting aspects.
Monte Carlo Molecular Simulation with Isobaric-Isothermal and Gibbs-NPT Ensembles
Du, Shouhong
2012-05-01
This thesis presents Monte Carlo methods for simulations of phase behaviors of Lennard-Jones fluids. The isobaric-isothermal (NPT) ensemble and Gibbs-NPT ensemble are introduced in detail. NPT ensemble is employed to determine the phase diagram of pure component. The reduced simulation results are verified by comparison with the equation of state by by Johnson et al. and results with L-J parameters of methane agree considerably with the experiment measurements. We adopt the blocking method for variance estimation and error analysis of the simulation results. The relationship between variance and number of Monte Carlo cycles, error propagation and Random Number Generator performance are also investigated. We review the Gibbs-NPT ensemble employed for phase equilibrium of binary mixture. The phase equilibrium is achieved by performing three types of trial move: particle displacement, volume rearrangement and particle transfer. The simulation models and the simulation details are introduced. The simulation results of phase coexistence for methane and ethane are reported with comparison of the experimental data. Good agreement is found for a wide range of pressures. The contribution of this thesis work lies in the study of the error analysis with respect to the Monte Carlo cycles and number of particles in some interesting aspects.
Webbaserad pedagogisk meritportfölj - från idé till verklighet
Directory of Open Access Journals (Sweden)
Jakob Johansson
2011-03-01
åväl sökanden som bedömare. Det finns behov av redovisning av pedagogiska meriter även för andra ändamål än vid tjänstetillsättningar. Många medarbetare (som inte avser att söka akademisk tjänst gör betydande insatser i undervisningen exempelvis i form av administration, föreläsningar, seminarieledning samt klinisk handledning, och dessa prestationer bör användas som underlag för exempelvis planeringssamtal, löneförhandlingar och kompetensutveckling. Många finner det svårt att redovisa dessa undervisningsinsatser. Orsaken till detta är sannolikt delvis bristen på tradition att bokföra pedagogiskt arbetet (i kontrast till vetenskapligt arbete, men också bristen på ett användarvänligt verktyg för bokföring. Detta var startskottet för ett projekt som syftade till att framställa en personlig webbaserad pedagogisk meritportfölj som skulle kunna överbrygga det praktiska bekymret och ge medarbetarna ett smidigt verktyg för dokumentation av och reflektion runt pedagogiska meriter. Detta samtidigt som det skulle vara acceptabelt som instrument för sökande av akademisk tjänst genom att bygga på Uppsala universitets pedagogiska program och riktlinjer för meritvärdering. Denna artikel beskriver processen från idé till färdig webbaserad pedagogisk meritportfölj för vetenskapsområdet för medicin och farmaci vid Uppsala universitet. Även om det sannolikt existerar liknande webb-verktyg för bokföring av pedagogiska meriter så är detta oss veterligen det första verktyg i sitt slag som framställts och beskrivits. Syftet med artikeln är att sprida kunskap om både konceptet och arbetsprocessen för att underlätta spridning till andra fakulteter och lärosäten.
Similarity Laws for the Lines of Ideal Free Energy and Chemical Potential in Supercritical Fluids.
Apfelbaum, E M; Vorob'ev, V S
2017-09-21
We have found the curves on the density-temperature plane, along which the values of free energy and chemical potential correspond to ideal gas quantities. At first, we have applied the van der Waals equation to construct them and to derive their equations. Then we have shown that the same lines for real substances (Ar, N 2 , CH 4 , SF 6 , H 2 , H 2 O) and for the model Lennard-Jones system constructed on the basis of the measurements data and calculations are well matched with the derived equations. The validity and deviations from the obtained similarity laws are discussed.
Condensation and Evaporation Transitions in Deep Capillary Grooves
Malijevský, A. (Alexandr); Parry, A.O.
2014-01-01
We study the order of capillary condensation and evaporation transitions of a simple fluid adsorbed in a deep capillary groove using a fundamental measure density functional theory (DFT). The walls of the capillary interact with the fluid particles via long-ranged, dispersion, forces while the fluid-fluid interaction is modelled as a truncated Lennard-Jones-like potential. We find that below the wetting temperature $T_w$ condensation is first-order and evaporation is continuous with the metas...
Fukudome, Mitsutaka; Calvo-Begueria, Laura; Kado, Tomohiro; Osuki, Ken-Ichi; Rubio, Maria Carmen; Murakami, Ei-Ichi; Nagata, Maki; Kucho, Ken-Ichi; Sandal, Niels; Stougaard, Jens; Becana, Manuel; Uchiumi, Toshiki
2016-09-01
Leghemoglobins transport and deliver O2 to the symbiosomes inside legume nodules and are essential for nitrogen fixation. However, the roles of other hemoglobins (Hbs) in the rhizobia-legume symbiosis are unclear. Several Lotus japonicus mutants affecting LjGlb1-1, a non-symbiotic class 1 Hb, have been used to study the function of this protein in symbiosis. Two TILLING alleles with single amino acid substitutions (A102V and E127K) and a LORE1 null allele with a retrotransposon insertion in the 5'-untranslated region (96642) were selected for phenotyping nodulation. Plants of all three mutant lines showed a decrease in long infection threads and nodules, and an increase in incipient infection threads. About 4h after inoculation, the roots of mutant plants exhibited a greater transient accumulation of nitric oxide (NO) than did the wild-type roots; nevertheless, in vitro NO dioxygenase activities of the wild-type, A102V, and E127K proteins were similar, suggesting that the mutated proteins are not fully functional in vivo The expression of LjGlb1-1, but not of the other class 1 Hb of L. japonicus (LjGlb1-2), was affected during infection of wild-type roots, further supporting a specific role for LjGlb1-1. In conclusion, the LjGlb1-1 mutants reveal that this protein is required during rhizobial infection and regulates NO levels. © The Author 2016. Published by Oxford University Press on behalf of the Society for Experimental Biology.
Amir, Sahar Z.
2013-05-01
We introduce an efficient thermodynamically consistent technique to extrapolate and interpolate normalized Canonical NVT ensemble averages like pressure and energy for Lennard-Jones (L-J) fluids. Preliminary results show promising applicability in oil and gas modeling, where accurate determination of thermodynamic properties in reservoirs is challenging. The thermodynamic interpolation and thermodynamic extrapolation schemes predict ensemble averages at different thermodynamic conditions from expensively simulated data points. The methods reweight and reconstruct previously generated database values of Markov chains at neighboring temperature and density conditions. To investigate the efficiency of these methods, two databases corresponding to different combinations of normalized density and temperature are generated. One contains 175 Markov chains with 10,000,000 MC cycles each and the other contains 3000 Markov chains with 61,000,000 MC cycles each. For such massive database creation, two algorithms to parallelize the computations have been investigated. The accuracy of the thermodynamic extrapolation scheme is investigated with respect to classical interpolation and extrapolation. Finally, thermodynamic interpolation benefiting from four neighboring Markov chains points is implemented and compared with previous schemes. The thermodynamic interpolation scheme using knowledge from the four neighboring points proves to be more accurate than the thermodynamic extrapolation from the closest point only, while both thermodynamic extrapolation and thermodynamic interpolation are more accurate than the classical interpolation and extrapolation. The investigated extrapolation scheme has great potential in oil and gas reservoir modeling.That is, such a scheme has the potential to speed up the MCMC thermodynamic computation to be comparable with conventional Equation of State approaches in efficiency. In particular, this makes it applicable to large-scale optimization of L-J
Towards the Irving-Kirkwood limit of the mechanical stress tensor
Smith, E. R.; Heyes, D. M.; Dini, D.
2017-06-01
The probability density functions (PDFs) of the local measure of pressure as a function of the sampling volume are computed for a model Lennard-Jones (LJ) fluid using the Method of Planes (MOP) and Volume Averaging (VA) techniques. This builds on the study of Heyes, Dini, and Smith [J. Chem. Phys. 145, 104504 (2016)] which only considered the VA method for larger subvolumes. The focus here is typically on much smaller subvolumes than considered previously, which tend to the Irving-Kirkwood limit where the pressure tensor is defined at a point. The PDFs from the MOP and VA routes are compared for cubic subvolumes, V =ℓ3. Using very high grid-resolution and box-counting analysis, we also show that any measurement of pressure in a molecular system will fail to exactly capture the molecular configuration. This suggests that it is impossible to obtain the pressure in the Irving-Kirkwood limit using the commonly employed grid based averaging techniques. More importantly, below ℓ ≈3 in LJ reduced units, the PDFs depart from Gaussian statistics, and for ℓ =1.0 , a double peaked PDF is observed in the MOP but not VA pressure distributions. This departure from a Gaussian shape means that the average pressure is not the most representative or common value to arise. In addition to contributing to our understanding of local pressure formulas, this work shows a clear lower limit on the validity of simply taking the average value when coarse graining pressure from molecular (and colloidal) systems.
Free energy evaluation in polymer translocation via Jarzynski equality
Energy Technology Data Exchange (ETDEWEB)
Mondaini, Felipe, E-mail: fmondaini@if.ufrj.br [Centro Federal de Educação Tecnológica Celso Suckow da Fonseca, Petrópolis, 25.620-003, RJ (Brazil); Moriconi, L., E-mail: moriconi@if.ufrj.br [Instituto de Física, Universidade Federal do Rio de Janeiro, C.P. 68528, 21945-970, Rio de Janeiro, RJ (Brazil)
2014-05-01
We perform, with the help of cloud computing resources, extensive Langevin simulations, which provide free energy estimates for unbiased three-dimensional polymer translocation. We employ the Jarzynski equality in its rigorous setting, to compute the variation of the free energy in single monomer translocation events. In our three-dimensional Langevin simulations, the excluded-volume and van der Waals interactions between beads (monomers and membrane atoms) are modeled through a repulsive Lennard-Jones (LJ) potential and consecutive monomers are subject to the Finite-Extension Nonlinear Elastic (FENE) potential. Analysing data for polymers with different lengths, the free energy profile is noted to have interesting finite-size scaling properties.
Free energy evaluation in polymer translocation via Jarzynski equality
International Nuclear Information System (INIS)
Mondaini, Felipe; Moriconi, L.
2014-01-01
We perform, with the help of cloud computing resources, extensive Langevin simulations, which provide free energy estimates for unbiased three-dimensional polymer translocation. We employ the Jarzynski equality in its rigorous setting, to compute the variation of the free energy in single monomer translocation events. In our three-dimensional Langevin simulations, the excluded-volume and van der Waals interactions between beads (monomers and membrane atoms) are modeled through a repulsive Lennard-Jones (LJ) potential and consecutive monomers are subject to the Finite-Extension Nonlinear Elastic (FENE) potential. Analysing data for polymers with different lengths, the free energy profile is noted to have interesting finite-size scaling properties.
Cluster growing process and a sequence of magic numbers
DEFF Research Database (Denmark)
Solov'yov, Ilia; Solov'yov, Andrey V.; Greiner, Walter
2003-01-01
demonstrate that in this way all known global minimum structures of the Lennard-Jones (LJ) clusters can be found. Our method provides an efficient tool for the calculation and analysis of atomic cluster structure. With its use we justify the magic number sequence for the clusters of noble gas atoms......We present a new theoretical framework for modeling the cluster growing process. Starting from the initial tetrahedral cluster configuration, adding new atoms to the system, and absorbing its energy at each step, we find cluster growing paths up to the cluster sizes of more than 100 atoms. We...
The importance of accurate interaction potentials in the melting of argon nanoclusters
Pahl, E.; Calvo, F.; Schwerdtfeger, P.
The melting temperatures of argon clusters ArN (N = 13, 55, 147, 309, 561, and 923) and of bulk argon have been obtained from exchange Monte Carlo simulations and are compared using different two-body interaction potentials, namely the standard Lennard-Jones (LJ), Aziz and extended Lennard-Jones (ELJ) potentials. The latter potential has many advantages: while maintaining the computational efficiency of the commonly used LJ potential, it is as accurate as the Aziz potential but the computer time scales more favorably with increasing cluster size. By applying the ELJ form and extrapolating the cluster data to the infinite system, we are able to extract the melting point of argon already in good agreement with experimental measurements. By considering the additional Axilrod-Teller three-body contribution as well, we calculate a melting temperature of T meltELJ = 84.7 K compared to the experimental value of T meltexp = 83.85 K, whereas the LJ potential underestimates the melting point by more than 7 K. Thus melting temperatures within 1 K accuracy are now feasible.
International Nuclear Information System (INIS)
Foley, R.D.; Cottrell, W.D.; Floyd, L.M.
1989-07-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, Kennedy Park, Money and Sidney Streets, Lodi, New Jersey (LJ062), was conducted during 1986 and 1987. Results of the survey demonstrated radionuclide concentrations in excess of the DOE Formerly Utilized Sites Remedial Action Program criteria. The radionuclide distributions are typical of the type of material originating from the MCW site. 4 refs., 4 figs., 3 tabs
International Nuclear Information System (INIS)
Foley, R.D.; Floyd, L.M.
1989-06-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and oil sampling for radionuclide analyses. The survey of this site, on the North Right of Way of Interstate 80 at Lodi Brook, Lodi, New Jersey (LJ077), was conducted during 1988. Results of the survey demonstrated radionuclide concentrations in excess of the DOE Formerly Utilized Sites Remedial Action Program criteria. The radionuclide distributions are typical of the type of material originating from the MCW site. 5 refs., 3 figs., 3 tabs
International Nuclear Information System (INIS)
Foley, R.D.; Carrier, R.F.; Floyd, L.M.; Crutcher, J.W.
1989-09-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurements of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site located at the intersection of Main Street and Highway 46, Lodi, New Jersey (LJ074), was conducted during 1987. While some radiological measurements taken at the vacant lot at the intersection of Main Street and Highway 46 were greater than background levels typically encountered in the northern New Jersey area, no radiation levels nor radionuclide concentrations exceeded the applicable DOE criteria. The survey results demonstrate that the radiological condition of this property conforms to DOE guidelines for remedial action. 4 refs., 5 figs., 3 tabs
International Nuclear Information System (INIS)
Foley, R.D.; Floyd, L.M.; Carrier, R.F.
1989-11-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, the Napp Chemical Company, 199 Main Street, Lodi, New Jersey (LJ076), was conducted during 1987. Results of the survey demonstrated no radionuclide concentrations in excess of the DOE Formerly Utilized Sites Remedial Action Program criteria. The radionuclide distributions were not significantly different from normal background levels in the northern New Jersey area. 4 refs., 8 figs., 3 tabs
Directory of Open Access Journals (Sweden)
Janeček J.
2013-03-01
Full Text Available The components of pair distribution function in different directions with respect to the coordinate system defined by the simulation box are determined for Lennard-Jones fluid simulated using the Monte Carlo technique in cubic boxes of various size. The approach of Pratt and Haan is employed to analyze the distortion of isotropic fluid structure due to the periodic boundary conditions and qualitative agreement is found between the theoretical and simulated course of particular angular components of distribution function. The relation between the anisotropy of correlation functions and the system size dependency of residual energy and compressibility factor is analyzed. The finite size effects become significantly pronounced in systems with size lower than 5 particle diameters, especially if the length of the box-edge is equal to a non-integer multiple of molecular diameter. With increasing temperature the implicit finite size effects on fluid structure as well as on the thermodynamic properties become less important. The primary cause of the structure deformation lies in the short-range interparticle correlations and the long-range interactions are not important; therefore, the implicit finite size effects influence all kinds of atomistic simulations, including those using the interactions of finite range and in the molecular dynamics simulations. However, at present the simulated systems are usually of sufficiently large size and ignoring the implicit finite size does not lead to serious problems, except for the determination of surface properties using the inhomogeneous simulations which are more sensitive to the lateral dimension of simulation box. Nous avons déterminé les contributions directionnelles de la fonction de distribution par paire du fluide de Lennard-Jones, par simulation moléculaire de Monte Carlo dans des boîtes cubiques de différentes tailles. L’approche de Pratt et Haan est utilisée pour analyser la distorsion de la
Shear-induced phase changes in mixtures
International Nuclear Information System (INIS)
Romig, K.D.; Hanley, H.J.M.
1986-01-01
A thermodynamic theory to account for the behavior of liquid mixtures exposed to a shear is developed. One consequence of the theory is that shear-induced phase changes are predicted. The theory is based on a thermodynamics that includes specifically the shear rate in the formalism and is applied to mixtures by a straightforward modification of the corresponding states, conformalsolution approach. The approach is general but is used here for a mixture of Lennard-Jones particles with a Lennard-Jones equation of state as a reference fluid. The results are discussed in the context of the Scott and Van Konynenberg phase classification. It is shown that the influence of a shear does affect substantially the type of the phase behavior. Results from the model mixture are equated loosely with those from real polymeric liquids
A test of systematic coarse-graining of molecular dynamics simulations: Thermodynamic properties
Fu, Chia-Chun; Kulkarni, Pandurang M.; Scott Shell, M.; Gary Leal, L.
2012-10-01
Coarse-graining (CG) techniques have recently attracted great interest for providing descriptions at a mesoscopic level of resolution that preserve fluid thermodynamic and transport behaviors with a reduced number of degrees of freedom and hence less computational effort. One fundamental question arises: how well and to what extent can a "bottom-up" developed mesoscale model recover the physical properties of a molecular scale system? To answer this question, we explore systematically the properties of a CG model that is developed to represent an intermediate mesoscale model between the atomistic and continuum scales. This CG model aims to reduce the computational cost relative to a full atomistic simulation, and we assess to what extent it is possible to preserve both the thermodynamic and transport properties of an underlying reference all-atom Lennard-Jones (LJ) system. In this paper, only the thermodynamic properties are considered in detail. The transport properties will be examined in subsequent work. To coarse-grain, we first use the iterative Boltzmann inversion (IBI) to determine a CG potential for a (1-ϕ)N mesoscale particle system, where ϕ is the degree of coarse-graining, so as to reproduce the radial distribution function (RDF) of an N atomic particle system. Even though the uniqueness theorem guarantees a one to one relationship between the RDF and an effective pairwise potential, we find that RDFs are insensitive to the long-range part of the IBI-determined potentials, which provides some significant flexibility in further matching other properties. We then propose a reformulation of IBI as a robust minimization procedure that enables simultaneous matching of the RDF and the fluid pressure. We find that this new method mainly changes the attractive tail region of the CG potentials, and it improves the isothermal compressibility relative to pure IBI. We also find that there are optimal interaction cutoff lengths for the CG system, as a function of
African Journals Online (AJOL)
1974-06-15
Jun 15, 1974 ... a particular abnormality necessitates treatment. Strabismus is diagnosed ... Paralysis of movement of the extra-ocular muscles may indicate involvement ... such as pigmentary dystrophy, vessel attenuation more marked in the ...
International Nuclear Information System (INIS)
Khasare, S.B.
2012-01-01
The present work uses the concept of a scaled particle along with the perturbation and variation approach, to develop an equation of state (EOS) for a mixture of hard sphere (HS), Lennard—Jones (LJ) fluids. A suitable flexible functional form for the radial distribution function G(R) is assumed for the mixture, with R as a variable. The function G(R) has an arbitrary parameter m and a different equation of state can be obtained with a suitable choice of m. For m = 0.75 and m = 0.83 results are close to molecular dynamics (MD) result for pure HS and LJ fluid respectively. (physics of gases, plasmas, and electric discharges)
Coslovich, Daniele; Kahl, Gerhard; Krakoviack, Vincent
2011-06-01
T Fischer and R L C Vink Lennard-Jones binary mixture in disordered matrices: exploring the mode coupling scenario at increasing confinement P Gallo and M Rovere Static and dynamic contributions to anomalous chain dynamics in polymer blends Marco Bernabei, Angel J Moreno and J Colmenero Anomalous transport of a tracer on percolating clusters Markus Spanner, Felix Höfling, Gerd E Schröder-Turk, Klaus Mecke and Thomas Franosch Long-wavelength anomalies in the asymptotic behavior of mode-coupling theory S K Schnyder, F Höfling, T Franosch and Th Voigtmann Dynamic arrest of colloids in porous environments: disentangling crowding and confinement Jan Kurzidim, Daniele Coslovich and Gerhard Kahl Slow dynamics, dynamic heterogeneities, and fragility of supercooled liquids confined in random media Kang Kim, Kunimasa Miyazaki and Shinji Saito
Magori, Shimpei; Kawaguchi, Masayoshi
2010-04-01
Legume plants tightly control the number and development of root nodules. This is partly regulated by a long-distance signaling known as auto-regulation of nodulation (AON). AON signaling involves at least two potential long-distance signals: root-derived signal and shoot-derived signal. However, their molecular characteristics and the mode of action remain unclear. In our recent study, we isolated a novel Lotus japonicus hypernodulating mutant too much love (tml). Based on several grafting experiments, we concluded that its causative gene TML functions as a receptor of the shoot-derived signal. This finding prompted us to ask how the candidates of the long-distance signal molecules, LjCLE-RS1/2 and jasmonic acid (JA), are affected in tml mutants. Expression analysis revealed that rapid induction of LjCLE-RS1/2 upon rhizobial inoculation is still intact in tml, supporting that TML plays a role in reception of the shoot-derived signal but not in generation of the root-derived signal. Furthermore, physiological analysis showed that JA, a candidate of the shoot-derived signal, can suppress tml hypernodulation. Therefore, contrary to the previous report, JA might not be a component of AON signaling.
Bauer, Brad A; Patel, Sandeep
2009-08-28
We present an extension of the TIP4P-QDP model, TIP4P-QDP-LJ, that is designed to couple changes in repulsive and dispersive nonbond interactions to changes in polarizability. Polarizability is intimately related to the dispersion component of classical force field models of interactions, and we explore the effect of incorporating this connection explicitly on properties along the liquid-vapor coexistence curve of pure water. Parametrized to reproduce condensed-phase liquid water properties at 298 K, the TIP4P-QDP-LJ model predicts density, enthalpy of vaporization, self-diffusion constant, and the dielectric constant at ambient conditions to about the same accuracy as TIP4P-QDP but shows remarkable improvement in reproducing the liquid-vapor coexistence curve. TIP4P-QDP-LJ predicts critical constants of T(c)=623 K, rho(c)=0.351 g/cm(3), and P(c)=250.9 atm, which are in good agreement with experimental values of T(c)=647.1 K, rho(c)=0.322 g/cm(3), and P(c)=218 atm, respectively. Applying a scaling factor correction (obtained by fitting the experimental vapor-liquid equilibrium data to the law of rectilinear diameters using a three-term Wegner expansion) the model predicts critical constants (T(c)=631 K and rho(c)=0.308 g/cm(3)). Dependence of enthalpy of vaporization, self-diffusion constant, surface tension, and dielectric constant on temperature are shown to reproduce experimental trends. We also explore the interfacial potential drop across the liquid-vapor interface for the temperatures studied. The interfacial potential demonstrates little temperature dependence at lower temperatures (300-450 K) and significantly enhanced (exponential) dependence at elevated temperatures. Terms arising from the decomposition of the interfacial potential into dipole and quadrupole contributions are shown to monotonically approach zero as the temperature approaches the critical temperature. Results of this study suggest that self-consistently treating the coupling of phase
Directory of Open Access Journals (Sweden)
Qian Lu
Full Text Available The RGD-toxin protein Lj-RGD3 is a naturally occurring 118 amino acid peptide that can be obtained from the salivary gland of the Lampetra japonica fish. This unique peptide contains 3 RGD (Arg-Gly-Asp motifs in its primary structure. Lj-RGD3 is available in recombinant form (rLj-RGD3 and can be produced in large quantities using DNA recombination techniques. The pharmacology of the three RGD motif-containing peptides has not been studied. This study investigated the protective effects of rLj-RGD3, a novel polypeptide, against ischemia/reperfusion-induced damage to the brain caused by middle cerebral artery occlusion (MCAO in a rat stroke model. We also explored the mechanism by which rLj-RGD3 acts by measuring protein and mRNA expression levels, with an emphasis on the FAK and integrin-PI3K/Akt anti-apoptosis pathways.rLj-RGD3 was obtained from the buccal secretions of Lampetra japonica using gene recombination technology. Sprague Dawley (SD rats were randomly divided into the following seven groups: a sham group; a vehicle-treated (VT group; 100.0 μg·kg-1, 50.0 μg·kg-1 and 25.0 μg·kg-1 dose rLj-RGD3 groups; and two positive controls, including 1.5 mg·kg-1 Edaravone (ED and 100.0 μg·kg-1 Eptifibatide (EP. MCAO was induced using a model consisting of 2 h of ischemia and 24 h of reperfusion. Behavioral changes were observed in the normal and operation groups after focal cerebral ischemia/reperfusion was applied. In addition, behavioral scores were evaluated at 4 and 24 h after reperfusion. Brain infarct volumes were determined based on 2,3,5-triphenyltetrazolium chloride (TTC staining. Pathological changes in brain tissues were observed using hematoxylin and eosin (H&E staining. Moreover, neuronal apoptosis was detected using terminal deoxynucleotidyl transferase-mediated dUTP-biotin nick-end labeling (TUNEL assays. We determined the expression levels of focal adhesion kinase (FAK, phosphatidyl inositol 3-kinase (PI3K, protein kinase B
Importance of dispersion and electron correlation in ab initio protein folding.
He, Xiao; Fusti-Molnar, Laszlo; Cui, Guanglei; Merz, Kenneth M
2009-04-16
Dispersion is well-known to be important in biological systems, but the effect of electron correlation in such systems remains unclear. In order to assess the relationship between the structure of a protein and its electron correlation energy, we employed both full system Hartree-Fock (HF) and second-order Møller-Plesset perturbation (MP2) calculations in conjunction with the Polarizable Continuum Model (PCM) on the native structures of two proteins and their corresponding computer-generated decoy sets. Because of the expense of the MP2 calculation, we have utilized the fragment molecular orbital method (FMO) in this study. We show that the sum of the Hartree-Fock (HF) energy and force field (LJ6)-derived dispersion energy (HF + LJ6) is well correlated with the energies obtained using second-order Møller-Plesset perturbation (MP2) theory. In one of the two examples studied, the correlation energy as well as the empirical dispersive energy term was able to discriminate between native and decoy structures. On the other hand, for the second protein we studied, neither the correlation energy nor dispersion energy showed discrimination capabilities; however, the ab initio MP2 energy and the HF+LJ6 both ranked the native structure correctly. Furthermore, when we randomly scrambled the Lennard-Jones parameters, the correlation between the MP2 energy and the sum of the HF energy and dispersive energy (HF+LJ6) significantly drops, which indicates that the choice of Lennard-Jones parameters is important.
Richardson, John T.
2015-01-01
Marton and Säljö ("Br J Educ Psychol" 46:4-11, 1976a) described deep-level and surface-level processing in experiments in which students read and recalled academic texts. They did not discuss whether levels of processing had any counterparts in students' everyday studies. However, their article is often credited as the source of the…
Time-dependent friction and solvation time correlation function
International Nuclear Information System (INIS)
Samanta, Alok; Ali, Sk Musharaf; Ghosh, Swapan K
2005-01-01
We have derived a new relation between the time-dependent friction and solvation time correlation function (STCF) for non-polar fluids. The friction values calculated using this relation and simulation results on STCF for a Lennard-Jones fluid are shown to have excellent agreement with the same obtained through mode-coupling theory. Also derived is a relation between the time-dependent dielectric friction and STCF for polar fluids. Routes are thus provided to obtain the time-dependent friction (non-polar as well as dielectric) from an experimentally measured quantity like STCF, even if the interparticle interaction potential is not known
International Nuclear Information System (INIS)
Foley, R.D.; Floyd, L.M.; Crutcher, J.W.
1989-08-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of the gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, the Firemen's Memorial Park and Fire Hall number sign 2, Garibaldi Avenue and Kennedy Drive, Lodi, New Jersey (LJ066) was conducted during 1987. Results of the survey demonstrated radionuclide concentrations in excess of the DOE Formerly Utilized Sites Remedial Action Program criteria. The radionuclide distributions are typical of the type of material originating from the MCW site. 4 refs., 10 figs., 3 tabs
International Nuclear Information System (INIS)
Foley, R.D.; Floyd, L.M.
1989-11-01
Maywood Chemical Works (MCW) of Maywood, New Jersey, generated process wastes and residues associated with the production and refining of thorium and thorium compounds from monazite ores from 1916 to 1956. MCW supplied rare earth metals and thorium compounds to the Atomic Energy Commission and various other government agencies from the late 1940s to the mid-1950s. Area residents used the sandlike waste from this thorium extraction process mixed with tea and cocoa leaves as mulch in their yards. Some of these contaminated wastes were also eroded from the site into Lodi Brook. At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory conducts investigative radiological surveys of properties in the vicinity of MCW to determine whether a property is contaminated with radioactive residues, principally 232 Th, derived from the MCW site. The survey typically includes direct measurement of gamma radiation levels and soil sampling for radionuclide analyses. The survey of this site, the Saddle River's East Bank, from State Highway 46 to the River's Confluence with Lodi Brook, Lodi, New Jersey (LJ083), was conducted during 1988. Results of the survey demonstrated no radionuclide concentrations in excess of the DOE Formerly Utilized Sites Remedial Action Program criteria. The radionuclide distributions were not significantly different from normal background levels in the northern New Jersey area. 4 refs., 2 figs., 3 tabs
Drazin, Philip
1987-01-01
Outlines the contents of Volume II of "Principia" by Sir Isaac Newton. Reviews the contributions of subsequent scientists to the physics of fluid dynamics. Discusses the treatment of fluid mechanics in physics curricula. Highlights a few of the problems of modern research in fluid dynamics. Shows that problems still remain. (CW)
Chemical potential calculations in dense liquids using metadynamics
Perego, C.; Giberti, F.; Parrinello, M.
2016-10-01
The calculation of chemical potential has traditionally been a challenge in atomistic simulations. One of the most used approaches is Widom's insertion method in which the chemical potential is calculated by periodically attempting to insert an extra particle in the system. In dense systems this method fails since the insertion probability is very low. In this paper we show that in a homogeneous fluid the insertion probability can be increased using metadynamics. We test our method on a supercooled high density binary Lennard-Jones fluid. We find that we can obtain efficiently converged results even when Widom's method fails.
Role of attractive forces in determining the equilibrium structure and dynamics of simple liquids
DEFF Research Database (Denmark)
Toxværd, Søren
2015-01-01
Molecular Dynamics simulations of a Lennard-Jones system with different range of attraction show that the attractive forces modify the radial distribution of the particles. For condensed liquids only, the forces within the the first coordination shell (FCS) are important, but for gases and moderate...... condensed fluids, even the attractive forces outside the FCS play a role. The changes in the distribution caused by neglecting the attractive forces, lead to a too high pressure. The weak long-range attractions damp the dynamics and the diffusion of the particles in gas-, super critical fluid- and in liquid...
International Nuclear Information System (INIS)
Anon.
1991-01-01
Fluids engineering has played an important role in many applications, from ancient flood control to the design of high-speed compact turbomachinery. New applications of fluids engineering, such as in high-technology materials processing, biotechnology, and advanced combustion systems, have kept up unwaining interest in the subject. More accurate and sophisticated computational and measurement techniques are also constantly being developed and refined. On a more fundamental level, nonlinear dynamics and chaotic behavior of fluid flow are no longer an intellectual curiosity and fluid engineers are increasingly interested in finding practical applications for these emerging sciences. Applications of fluid technology to new areas, as well as the need to improve the design and to enhance the flexibility and reliability of flow-related machines and devices will continue to spur interest in fluids engineering. The objectives of the present seminar were: to exchange current information on arts, science, and technology of fluids engineering; to promote scientific cooperation between the fluids engineering communities of both nations, and to provide an opportunity for the participants and their colleagues to explore possible joint research programs in topics of high priority and mutual interest to both countries. The Seminar provided an excellent forum for reviewing the current state and future needs of fluids engineering for the two nations. With the Seminar ear-marking the first formal scientific exchange between Korea and the United States in the area of fluids engineering, the scope was deliberately left broad and general
Energy Technology Data Exchange (ETDEWEB)
Mirzadzhanzade, A Kh; Dedusanko, G Ya; Dinaburg, L S; Markov, Yu M; Rasizade, Ya N; Rozov, V N; Sherstnev, N M
1979-08-30
A drilling fluid is suggested for separating the drilling and plugging fluids which contains as the base increased solution of polyacrylamide and additive. In order to increase the viscoelastic properties of the liquid with simultaneous decrease in the periods of its fabrication, the solution contains as an additive dry bentonite clay. In cases of the use of a buffer fluid under conditions of negative temperatures, it is necessary to add to it table salt or ethylene glycol.
International Nuclear Information System (INIS)
Kan, K.K.
1983-01-01
The relationship of nuclear internal flow and collective inertia, the difference of this flow from that of a classical fluid, and the approach of this flow to rigid flow in independent-particle model rotation are elucidated by reviewing the theory of Schroedinger fluid and its implications for collective vibration and rotation. (author)
Communication: An exact bound on the bridge function in integral equation theories.
Kast, Stefan M; Tomazic, Daniel
2012-11-07
We show that the formal solution of the general closure relation occurring in Ornstein-Zernike-type integral equation theories in terms of the Lambert W function leads to an exact relation between the bridge function and correlation functions, most notably to an inequality that bounds possible bridge values. The analytical results are illustrated on the example of the Lennard-Jones fluid for which the exact bridge function is known from computer simulations under various conditions. The inequality has consequences for the development of bridge function models and rationalizes numerical convergence issues.
The heat current density correlation function: sum rules and thermal conductivity
International Nuclear Information System (INIS)
Singh, Shaminder; Tankeshwar, K; Pathak, K N; Ranganathan, S
2006-01-01
Expressions for the second and fourth sum rules of the heat current density correlation function have been derived in an appropriate ensemble. The thermal conductivity of Lennard-Jones fluids has been calculated using these sum rules for the heat current density correlation function and the Gaussian form of the memory function. It is found that the results obtained for the thermal conductivity are in good agreement with the molecular dynamics simulation results over a wide range of densities and temperatures. Earlier results obtained using the energy current density correlation function are also discussed
The heat current density correlation function: sum rules and thermal conductivity
Energy Technology Data Exchange (ETDEWEB)
Singh, Shaminder [Department of Physics, Panjab University, Chandigarh-160 014 (India); Tankeshwar, K [Department of Physics, Panjab University, Chandigarh-160 014 (India); Pathak, K N [Department of Physics, Panjab University, Chandigarh-160 014 (India); Ranganathan, S [Department of Physics, Royal Military College, Kingston, ON, K7K 7B4 (Canada)
2006-02-01
Expressions for the second and fourth sum rules of the heat current density correlation function have been derived in an appropriate ensemble. The thermal conductivity of Lennard-Jones fluids has been calculated using these sum rules for the heat current density correlation function and the Gaussian form of the memory function. It is found that the results obtained for the thermal conductivity are in good agreement with the molecular dynamics simulation results over a wide range of densities and temperatures. Earlier results obtained using the energy current density correlation function are also discussed.
Communication: Simple liquids' high-density viscosity
Costigliola, Lorenzo; Pedersen, Ulf R.; Heyes, David M.; Schrøder, Thomas B.; Dyre, Jeppe C.
2018-02-01
This paper argues that the viscosity of simple fluids at densities above that of the triple point is a specific function of temperature relative to the freezing temperature at the density in question. The proposed viscosity expression, which is arrived at in part by reference to the isomorph theory of systems with hidden scale invariance, describes computer simulations of the Lennard-Jones system as well as argon and methane experimental data and simulation results for an effective-pair-potential model of liquid sodium.
Algebraic relaxation of a time correlation function
International Nuclear Information System (INIS)
Srivastava, S.; Kumar, C.N.; Tankeshwar, K.
2004-06-01
A second order non-linear differential equation obtained from Mori's integro- differential equation is shown to transform to another form which provides algebraic decay to a time correlation function. Involved parameters in algebraic formula are related to exact properties of the corresponding correlation function. The model has been used to study a sol-gel system which is known, experimentally, to exhibit a power law decay to stress auto-correlation function. The expression obtained for the viscosity shows a logarithmic divergence at some critical value of the parameter. Some features of the model have also been tested using available information about Lennard-Jones fluids. (author)
Variation along liquid isomorphs of the driving force for crystallization
DEFF Research Database (Denmark)
Pedersen, Ulf Rørbæk; Adrjanowicz, Karolina; Niss, Kristine
2017-01-01
at a reference temperature. More general analysis allows interpretation of experimental data for molecular liquids such as dimethyl phthalate and indomethacin, and suggests that the isomorph scaling exponent γ in these cases is an increasing function of density, although this cannot be seen in measurements......We investigate the variation of the driving force for crystallization of a supercooled liquid along isomorphs, curves along which structure and dynamics are invariant. The variation is weak, and can be predicted accurately for the Lennard-Jones fluid using a recently developed formalism and data...
Communication: Simple liquids' high-density viscosity.
Costigliola, Lorenzo; Pedersen, Ulf R; Heyes, David M; Schrøder, Thomas B; Dyre, Jeppe C
2018-02-28
This paper argues that the viscosity of simple fluids at densities above that of the triple point is a specific function of temperature relative to the freezing temperature at the density in question. The proposed viscosity expression, which is arrived at in part by reference to the isomorph theory of systems with hidden scale invariance, describes computer simulations of the Lennard-Jones system as well as argon and methane experimental data and simulation results for an effective-pair-potential model of liquid sodium.
International Nuclear Information System (INIS)
Neimark, Alexander V; Ravikovitch, Peter I; Vishnyakov, Aleksey
2003-01-01
With the example of the capillary condensation of Lennard-Jones fluid in nanopores ranging from 1 to 10 nm, we show that the non-local density functional theory (NLDFT) with properly chosen parameters of intermolecular interactions bridges the scale gap from molecular simulations to macroscopic thermodynamics. On the one hand, NLDFT correctly approximates the results of Monte Carlo simulations (shift of vapour-liquid equilibrium, spinodals, density profiles, adsorption isotherms) for pores wider than about 2 nm. On the other hand, NLDFT smoothly merges (above 7-10 nm) with the Derjaguin-Broekhoff-de Boer equations which represent augmented Laplace-Kelvin equations of capillary condensation and desorption
Energy Technology Data Exchange (ETDEWEB)
Baer, M.R.; Hobbs, M.L.; McGee, B.C.
1998-11-03
Exponential-13,6 (EXP-13,6) potential pammeters for 750 gases composed of 48 elements were determined and assembled in a database, referred to as the JCZS database, for use with the Jacobs Cowperthwaite Zwisler equation of state (JCZ3-EOS)~l) The EXP- 13,6 force constants were obtained by using literature values of Lennard-Jones (LJ) potential functions, by using corresponding states (CS) theory, by matching pure liquid shock Hugoniot data, and by using molecular volume to determine the approach radii with the well depth estimated from high-pressure isen- tropes. The JCZS database was used to accurately predict detonation velocity, pressure, and temperature for 50 dif- 3 Accurate predictions were also ferent explosives with initial densities ranging from 0.25 glcm3 to 1.97 g/cm . obtained for pure liquid shock Hugoniots, static properties of nitrogen, and gas detonations at high initial pressures.
Non-hard sphere thermodynamic perturbation theory.
Zhou, Shiqi
2011-08-21
A non-hard sphere (HS) perturbation scheme, recently advanced by the present author, is elaborated for several technical matters, which are key mathematical details for implementation of the non-HS perturbation scheme in a coupling parameter expansion (CPE) thermodynamic perturbation framework. NVT-Monte Carlo simulation is carried out for a generalized Lennard-Jones (LJ) 2n-n potential to obtain routine thermodynamic quantities such as excess internal energy, pressure, excess chemical potential, excess Helmholtz free energy, and excess constant volume heat capacity. Then, these new simulation data, and available simulation data in literatures about a hard core attractive Yukawa fluid and a Sutherland fluid, are used to test the non-HS CPE 3rd-order thermodynamic perturbation theory (TPT) and give a comparison between the non-HS CPE 3rd-order TPT and other theoretical approaches. It is indicated that the non-HS CPE 3rd-order TPT is superior to other traditional TPT such as van der Waals/HS (vdW/HS), perturbation theory 2 (PT2)/HS, and vdW/Yukawa (vdW/Y) theory or analytical equation of state such as mean spherical approximation (MSA)-equation of state and is at least comparable to several currently the most accurate Ornstein-Zernike integral equation theories. It is discovered that three technical issues, i.e., opening up new bridge function approximation for the reference potential, choosing proper reference potential, and/or using proper thermodynamic route for calculation of f(ex-ref), chiefly decide the quality of the non-HS CPE TPT. Considering that the non-HS perturbation scheme applies for a wide variety of model fluids, and its implementation in the CPE thermodynamic perturbation framework is amenable to high-order truncation, the non-HS CPE 3rd-order or higher order TPT will be more promising once the above-mentioned three technological advances are established. © 2011 American Institute of Physics
Bernard, Peter S
2015-01-01
This book presents a focused, readable account of the principal physical and mathematical ideas at the heart of fluid dynamics. Graduate students in engineering, applied math, and physics who are taking their first graduate course in fluids will find this book invaluable in providing the background in physics and mathematics necessary to pursue advanced study. The book includes a detailed derivation of the Navier-Stokes and energy equations, followed by many examples of their use in studying the dynamics of fluid flows. Modern tensor analysis is used to simplify the mathematical derivations, thus allowing a clearer view of the physics. Peter Bernard also covers the motivation behind many fundamental concepts such as Bernoulli's equation and the stream function. Many exercises are designed with a view toward using MATLAB or its equivalent to simplify and extend the analysis of fluid motion including developing flow simulations based on techniques described in the book.
Martin, E.; Sigmarsson, O.
2007-05-01
Pleistocene and Holocene peralkaline rhyolites from Torfajökull (South Iceland Volcanic Zone) and Ljósufjöll central volcanoes and trachytes from Snæfellsjökull (Snæfellsnes Volcanic Zone) allow the assessment of the mechanism for silicic magma genesis as a function of geographical location and crustal geothermal gradient. The low δ18O (2.4‰) and low Sr concentration (12.2 ppm) measured in Torfajökull rhyolites are best explained by partial melting of hydrated metabasaltic crust followed by major fractionation of feldspar. In contrast, very high 87Sr/86Sr (0.70473) and low Ba (8.7 ppm) and Sr (1.2 ppm) concentrations measured in Ljósufjöll silicic lavas are best explained by fractional crystallisation and subsequent 87Rb decay. Snæfellsjökull trachytes are also generated by fractional crystallisation, with less than 10% crustal assimilation, as inferred from their δ18O. The fact that silicic magmas within, or close to, the rift zone are principally generated by crustal melting whereas those from off-rift zones are better explained by fractional crystallisation clearly illustrates the controlling influence of the thermal state of the crust on silicic magma genesis in Iceland.
Stenger, M. B.; Hargens, A. R.; Dulchavsky, S. A.; Arbeille, P.; Danielson, R. W.; Ebert, D. J.; Garcia, K. M.; Johnston, S. L.; Laurie, S. S.; Lee, S. M. C.;
2017-01-01
Introduction. NASA's Human Research Program is focused on addressing health risks associated with long-duration missions on the International Space Station (ISS) and future exploration-class missions beyond low Earth orbit. Visual acuity changes observed after short-duration missions were largely transient, but now more than 50 percent of ISS astronauts have experienced more profound, chronic changes with objective structural findings such as optic disc edema, globe flattening and choroidal folds. These structural and functional changes are referred to as the visual impairment and intracranial pressure (VIIP) syndrome. Development of VIIP symptoms may be related to elevated intracranial pressure (ICP) secondary to spaceflight-induced cephalad fluid shifts, but this hypothesis has not been tested. The purpose of this study is to characterize fluid distribution and compartmentalization associated with long-duration spaceflight and to determine if a relation exists with vision changes and other elements of the VIIP syndrome. We also seek to determine whether the magnitude of fluid shifts during spaceflight, as well as any VIIP-related effects of those shifts, are predicted by the crewmember's pre-flight status and responses to acute hemodynamic manipulations, specifically posture changes and lower body negative pressure. Methods. We will examine a variety of physiologic variables in 10 long-duration ISS crewmembers using the test conditions and timeline presented in the figure below. Measures include: (1) fluid compartmentalization (total body water by D2O, extracellular fluid by NaBr, intracellular fluid by calculation, plasma volume by CO rebreathe, interstitial fluid by calculation); (2) forehead/eyelids, tibia, and calcaneus tissue thickness (by ultrasound); (3) vascular dimensions by ultrasound (jugular veins, cerebral and carotid arteries, vertebral arteries and veins, portal vein); (4) vascular dynamics by MRI (head/neck blood flow, cerebrospinal fluid
International Nuclear Information System (INIS)
Granger, R.A.
1985-01-01
This text offers the most comprehensive approach available to fluid mechanics. The author takes great care to insure a physical understanding of concepts grounded in applied mathematics. The presentation of theory is followed by engineering applications, helping students develop problem-solving skills from the perspective of a professional engineer. Extensive use of detailed examples reinforces the understanding of theoretical concepts
Fluids in micropores. V. Effects of thermal motion in the walls of a slit-micropore
International Nuclear Information System (INIS)
Diestler, D.J.; Schoen, M.
1996-01-01
Previous articles in this series have concerned the prototypal slit-pore with rigid walls, in which a Lennard-Jones (12,6) monatomic film is constrained between two plane-parallel walls comprising like atoms fixed in the face-centered-cubic (fcc) (100) configuration. The behavior of molecularly thin films in the rigid-wall prototype is governed by the template effect, whereby solid films can form epitaxially when the walls are properly aligned in the lateral directions. In this article the influence of thermal motion of the wall atoms on the template effect is investigated. The walls are treated as Einstein solids, the atoms moving independently in harmonic potentials centered on rigidly fixed equilibrium positions in the fcc (100) configuration. The force constant f c is a measure of the stiffness of the walls, the rigid-wall limit being f c =∞. Formal thermodynamic and statistical mechanical analyses of the system are carried out. The results of grand canonical ensemble Monte Carlo simulations indicate that for values of f c characteristic of a soft (e.g., noble-gas) crystal dynamic coupling between wall and film has a substantial influence on such equilibrium properties as normal stress (load) and interfacial tensions. In general, the softer the walls (i.e., the smaller the value of f c ), the weaker the template effect and hence the softer and more disordered the confined film. copyright 1996 American Institute of Physics
Comparison of potentials for polymeric liquids
International Nuclear Information System (INIS)
Jung, Hae Young
2002-01-01
Many theories for polymeric liquids are based on the concepts of cell, hole, free volume of lattice etc. In this theories, van der Waals potential, Lennard-Jones 6-12 potential and their modified potentials are commonly used. In this work, Mie(p,6)potential was applied to the Continuous Lattice Fluid Theory (which extends the discrete lattices of Lattice Fluid Theory to classically continuous lattices) and Dee-Walsch's Cell Theory (which modifies Flory's Equation of State Theory). Both of them are known to be successful theories for polymeric liquids. Thus, PVT values changing with p (the exponent in the repulsion potential) were calculated and compared with experimental values. And, calculated values of Lattice Fluid theory, Flory's Equation of State Theory and Cho-Sanchez Theory using perturbation method were also compared. Through the calculated results, van der Waals potential, Lennard-Jones 6-12 potential and Mie(p,6) potential for polymeric liquids were compared with each other
Droplet spreading driven by van der Waals force: a molecular dynamics study
Wu, Congmin
2010-07-07
The dynamics of droplet spreading is investigated by molecular dynamics simulations for two immiscible fluids of equal density and viscosity. All the molecular interactions are modeled by truncated Lennard-Jones potentials and a long-range van der Waals force is introduced to act on the wetting fluid. By gradually increasing the coupling constant in the attractive van der Waals interaction between the wetting fluid and the substrate, we observe a transition in the initial stage of spreading. There exists a critical value of the coupling constant, above which the spreading is pioneered by a precursor film. In particular, the dynamically determined critical value quantitatively agrees with that determined by the energy criterion that the spreading coefficient equals zero. The latter separates partial wetting from complete wetting. In the regime of complete wetting, the radius of the spreading droplet varies with time as R(t) ∼ √t, a behavior also found in molecular dynamics simulations where the wetting dynamics is driven by the short-range Lennard-Jones interaction between liquid and solid. © 2010 IOP Publishing Ltd.
Fluid dynamics of dilatant fluid
DEFF Research Database (Denmark)
Nakanishi, Hiizu; Nagahiro, Shin-ichiro; Mitarai, Namiko
2012-01-01
of the state variable, we demonstrate that the model can describe basic features of the dilatant fluid such as the stress-shear rate curve that represents discontinuous severe shear thickening, hysteresis upon changing shear rate, and instantaneous hardening upon external impact. An analysis of the model...
Ruban, Anatoly I
This is the first book in a four-part series designed to give a comprehensive and coherent description of Fluid Dynamics, starting with chapters on classical theory suitable for an introductory undergraduate lecture course, and then progressing through more advanced material up to the level of modern research in the field. The present Part 1 consists of four chapters. Chapter 1 begins with a discussion of Continuum Hypothesis, which is followed by an introduction to macroscopic functions, the velocity vector, pressure, density, and enthalpy. We then analyse the forces acting inside a fluid, and deduce the Navier-Stokes equations for incompressible and compressible fluids in Cartesian and curvilinear coordinates. In Chapter 2 we study the properties of a number of flows that are presented by the so-called exact solutions of the Navier-Stokes equations, including the Couette flow between two parallel plates, Hagen-Poiseuille flow through a pipe, and Karman flow above an infinite rotating disk. Chapter 3 is d...
Energy Technology Data Exchange (ETDEWEB)
Kadoura, Ahmad; Sun, Shuyu, E-mail: shuyu.sun@kaust.edu.sa; Salama, Amgad
2014-08-01
Accurate determination of thermodynamic properties of petroleum reservoir fluids is of great interest to many applications, especially in petroleum engineering and chemical engineering. Molecular simulation has many appealing features, especially its requirement of fewer tuned parameters but yet better predicting capability; however it is well known that molecular simulation is very CPU expensive, as compared to equation of state approaches. We have recently introduced an efficient thermodynamically consistent technique to regenerate rapidly Monte Carlo Markov Chains (MCMCs) at different thermodynamic conditions from the existing data points that have been pre-computed with expensive classical simulation. This technique can speed up the simulation more than a million times, making the regenerated molecular simulation almost as fast as equation of state approaches. In this paper, this technique is first briefly reviewed and then numerically investigated in its capability of predicting ensemble averages of primary quantities at different neighboring thermodynamic conditions to the original simulated MCMCs. Moreover, this extrapolation technique is extended to predict second derivative properties (e.g. heat capacity and fluid compressibility). The method works by reweighting and reconstructing generated MCMCs in canonical ensemble for Lennard-Jones particles. In this paper, system's potential energy, pressure, isochoric heat capacity and isothermal compressibility along isochors, isotherms and paths of changing temperature and density from the original simulated points were extrapolated. Finally, an optimized set of Lennard-Jones parameters (ε, σ) for single site models were proposed for methane, nitrogen and carbon monoxide.
Kadoura, Ahmad Salim
2014-08-01
Accurate determination of thermodynamic properties of petroleum reservoir fluids is of great interest to many applications, especially in petroleum engineering and chemical engineering. Molecular simulation has many appealing features, especially its requirement of fewer tuned parameters but yet better predicting capability; however it is well known that molecular simulation is very CPU expensive, as compared to equation of state approaches. We have recently introduced an efficient thermodynamically consistent technique to regenerate rapidly Monte Carlo Markov Chains (MCMCs) at different thermodynamic conditions from the existing data points that have been pre-computed with expensive classical simulation. This technique can speed up the simulation more than a million times, making the regenerated molecular simulation almost as fast as equation of state approaches. In this paper, this technique is first briefly reviewed and then numerically investigated in its capability of predicting ensemble averages of primary quantities at different neighboring thermodynamic conditions to the original simulated MCMCs. Moreover, this extrapolation technique is extended to predict second derivative properties (e.g. heat capacity and fluid compressibility). The method works by reweighting and reconstructing generated MCMCs in canonical ensemble for Lennard-Jones particles. In this paper, system\\'s potential energy, pressure, isochoric heat capacity and isothermal compressibility along isochors, isotherms and paths of changing temperature and density from the original simulated points were extrapolated. Finally, an optimized set of Lennard-Jones parameters (ε, σ) for single site models were proposed for methane, nitrogen and carbon monoxide. © 2014 Elsevier Inc.
International Nuclear Information System (INIS)
Paraschivoiu, I.; Prud'homme, M.; Robillard, L.; Vasseur, P.
2003-01-01
This book constitutes at the same time theoretical and practical base relating to the phenomena associated with fluid mechanics. The concept of continuum is at the base of the approach developed in this work. The general advance proceeds of simple balances of forces as into hydrostatic to more complex situations or inertias, the internal stresses and the constraints of Reynolds are taken into account. This advance is not only theoretical but contains many applications in the form of solved problems, each chapter ending in a series of suggested problems. The major part of the applications relates to the incompressible flows
International Nuclear Information System (INIS)
Kreider, J.F.
1985-01-01
This book is an introduction on fluid mechanics incorporating computer applications. Topics covered are as follows: brief history; what is a fluid; two classes of fluids: liquids and gases; the continuum model of a fluid; methods of analyzing fluid flows; important characteristics of fluids; fundamentals and equations of motion; fluid statics; dimensional analysis and the similarity principle; laminar internal flows; ideal flow; external laminar and channel flows; turbulent flow; compressible flow; fluid flow measurements
International Nuclear Information System (INIS)
Graney, K.; Chu, J.; Lin, P.C.
2002-01-01
Full text: A 78-year old male in end stage renal failure (ESRF) with a background of NIDDM retinopathy, nephropathy, and undergoing continuous ambulatory peritoneal dialysis (CAPD) presented with anorexia, clinically unwell, decreased mobility and right scrotal swelling. There was no difficulty during CAPD exchange except there was a positive fluid balance Peritoneal dialysates remained clear A CAPD peritoneal study was requested. 100Mbq 99mTc Sulphur Colloid was injected into a standard dialysate bag containing dialysate. Anterior dynamic images were acquired over the abdomen pelvis while the dialysate was infused Static images with anatomical markers were performed 20 mins post infusion, before and after patient ambulation and then after drainage. The study demonstrated communication between the peritoneal cavity and the right scrotal sac. Patient underwent right inguinal herniaplasty with a marlex mesh. A repeat CAPD flow study was performed as follow up and no abnormal connection between the peritoneal cavity and the right scrotal sac was demonstrated post operatively. This case study shows that CAPD flow studies can be undertaken as a simple, minimally invasive method to evaluate abnormal peritoneal fluid flow dynamics in patients undergoing CAPD, and have an impact on dialysis management. Copyright (2002) The Australian and New Zealand Society of Nuclear Medicine Inc
DEFF Research Database (Denmark)
RezaNejad Gatabi, Javad; Forouzbakhsh, Farshid; Ebrahimi Darkhaneh, Hadi
2010-01-01
The Auxiliary Fluid Flow meter is proposed to measure the fluid flow of any kind in both pipes and open channels. In this kind of flow measurement, the flow of an auxiliary fluid is measured Instead of direct measurement of the main fluid flow. The auxiliary fluid is injected into the main fluid ...
Molecular dispersion energy parameters for alkali and halide ions in aqueous solution
International Nuclear Information System (INIS)
Reiser, S.; Deublein, S.; Hasse, H.; Vrabec, J.
2014-01-01
Thermodynamic properties of aqueous solutions containing alkali and halide ions are determined by molecular simulation. The following ions are studied: Li + , Na + , K + , Rb + , Cs + , F − , Cl − , Br − , and I − . The employed ion force fields consist of one Lennard-Jones (LJ) site and one concentric point charge with a magnitude of ±1 e. The SPC/E model is used for water. The LJ size parameter of the ion models is taken from Deublein et al. [J. Chem. Phys. 136, 084501 (2012)], while the LJ energy parameter is determined in the present study based on experimental self-diffusion coefficient data of the alkali cations and the halide anions in aqueous solutions as well as the position of the first maximum of the radial distribution function of water around the ions. On the basis of these force field parameters, the electric conductivity, the hydration dynamics of water molecules around the ions, and the enthalpy of hydration is predicted. Considering a wide range of salinity, this study is conducted at temperatures of 293.15 and 298.15 K and a pressure of 1 bar
A strategy to find minimal energy nanocluster structures.
Rogan, José; Varas, Alejandro; Valdivia, Juan Alejandro; Kiwi, Miguel
2013-11-05
An unbiased strategy to search for the global and local minimal energy structures of free standing nanoclusters is presented. Our objectives are twofold: to find a diverse set of low lying local minima, as well as the global minimum. To do so, we use massively the fast inertial relaxation engine algorithm as an efficient local minimizer. This procedure turns out to be quite efficient to reach the global minimum, and also most of the local minima. We test the method with the Lennard-Jones (LJ) potential, for which an abundant literature does exist, and obtain novel results, which include a new local minimum for LJ13 , 10 new local minima for LJ14 , and thousands of new local minima for 15≤N≤65. Insights on how to choose the initial configurations, analyzing the effectiveness of the method in reaching low-energy structures, including the global minimum, are developed as a function of the number of atoms of the cluster. Also, a novel characterization of the potential energy surface, analyzing properties of the local minima basins, is provided. The procedure constitutes a promising tool to generate a diverse set of cluster conformations, both two- and three-dimensional, that can be used as an input for refinement by means of ab initio methods. Copyright © 2013 Wiley Periodicals, Inc.
The role of pressure in rubber elasticity.
Bower, A F; Weiner, J H
2004-06-22
We describe a series of molecular dynamics computations that reveal an intimate connection at the atomic scale between difference stress (which resists stretches) and pressure (which resists volume changes) in an idealized elastomer, in contrast to the classical theory of rubber elasticity. Our simulations idealize the elastomer as a "pearl necklace," in which the covalent bonds are stiff linear springs, while nonbonded atoms interact through a Lennard-Jones potential with energy epsilon(LJ) and radius sigma(LJ). We calculate the difference stress t(11)-(t(22)+t(33))/2 and mean stress (t(11)+t(22)+t(33))/3 induced by a constant volume extension in the x(1) direction, as a function of temperature T and reduced density rho(*)=Nsigma(IJ) (3)/nu. Here, N is the number of atoms in the simulation cell and nu is the cell volume. Results show that for rho(*)rubber elasticity, which neglects nonbonded interactions. However, data presented by van Krevelen [Properties of Polymers, 3rd ed. (Elsevier, Amsterdam, 1990), p. 79] indicate that rubber at standard conditions corresponds to rho(*)=1.2. For rho(*)>1, the system is entropic for kT/epsilon(LJ)>2, but at lower temperatures the difference stress contains an additional energy component, which increases as rho(*) increases and temperature decreases. Finally, the model exhibits a glass transition for rho(*)=1.2 and kT/epsilon(LJ) approximately 2. The atomic-scale processes responsible for generating stress are explored in detail. Simulations demonstrate that the repulsive portion of the Lennard-Jones potential provides a contribution sigma(nbr)>0 to the difference stress, the attractive portion provides sigma(nba) approximately 0, while the covalent bonds provide sigma(b)nbr)0, and Pi(b)nbr)=-APi(nbr)P(2)(theta(b)), sigma(b)=BPi(b)P(2)(theta(b)), where P(2)(theta(b)) is a measure of the anisotropy of the orientation of the covalent bonds, and A and B are coefficients that depend weakly on rho(*) and temperature. For high
Energy Technology Data Exchange (ETDEWEB)
Kerbel, G.D.
1981-01-20
A study is made of a scale model in three dimensions of a guiding center plasma within the purview of gyroelastic (also known as finite gyroradius-near theta pinch) magnetohydrodynamics. The (nonlinear) system sustains a particular symmetry called isorrhopy which permits the decoupling of fluid modes from drift modes. Isorrhopic equilibria are analyzed within the framework of geometrical optics resulting in (local) dispersion relations and ray constants. A general scheme is developed to evolve an arbitrary linear perturbation of a screwpinch equilibrium as an invertible integral transform (over the complete set of generalized eigenfunctions defined naturally by the equilibrium). Details of the structure of the function space and the associated spectra are elucidated. Features of the (global) dispersion relation owing to the presence of gyroelastic stabilization are revealed. An energy principle is developed to study the stability of the tubular screwpinch.
International Nuclear Information System (INIS)
Kerbel, G.D.
1981-01-01
A study is made of a scale model in three dimensions of a guiding center plasma within the purview of gyroelastic (also known as finite gyroradius-near theta pinch) magnetohydrodynamics. The (nonlinear) system sustains a particular symmetry called isorrhopy which permits the decoupling of fluid modes from drift modes. Isorrhopic equilibria are analyzed within the framework of geometrical optics resulting in (local) dispersion relations and ray constants. A general scheme is developed to evolve an arbitrary linear perturbation of a screwpinch equilibrium as an invertible integral transform (over the complete set of generalized eigenfunctions defined naturally by the equilibrium). Details of the structure of the function space and the associated spectra are elucidated. Features of the (global) dispersion relation owing to the presence of gyroelastic stabilization are revealed. An energy principle is developed to study the stability of the tubular screwpinch
The thermodynamic properties of normal liquid helium 3
Modarres, M.; Moshfegh, H. R.
2009-09-01
The thermodynamic properties of normal liquid helium 3 are calculated by using the lowest order constrained variational (LOCV) method. The Landau Fermi liquid model and Fermi-Dirac distribution function are considered as our statistical model for the uncorrelated quantum fluid picture and the Lennard-Jones and Aziz potentials are used in our truncated cluster expansion (LOCV) to calculate the correlated energy. The single particle energy is treated variationally through an effective mass. The free energy, pressure, entropy, chemical potential and liquid phase diagram as well as the helium 3 specific heat are evaluated, discussed and compared with the corresponding available experimental data. It is found that the critical temperature for the existence of the pure gas phase is about 4.90 K (4.45 K), which is higher than the experimental prediction of 3.3 K, and the helium 3 flashing temperature is around 0.61 K (0.50 K) for the Lennard-Jones (Aziz) potential.
A simple extrapolation of thermodynamic perturbation theory to infinite order
International Nuclear Information System (INIS)
Ghobadi, Ahmadreza F.; Elliott, J. Richard
2015-01-01
Recent analyses of the third and fourth order perturbation contributions to the equations of state for square well spheres and Lennard-Jones chains show trends that persist across orders and molecular models. In particular, the ratio between orders (e.g., A 3 /A 2 , where A i is the ith order perturbation contribution) exhibits a peak when plotted with respect to density. The trend resembles a Gaussian curve with the peak near the critical density. This observation can form the basis for a simple recursion and extrapolation from the highest available order to infinite order. The resulting extrapolation is analytic and therefore cannot fully characterize the critical region, but it remarkably improves accuracy, especially for the binodal curve. Whereas a second order theory is typically accurate for the binodal at temperatures within 90% of the critical temperature, the extrapolated result is accurate to within 99% of the critical temperature. In addition to square well spheres and Lennard-Jones chains, we demonstrate how the method can be applied semi-empirically to the Perturbed Chain - Statistical Associating Fluid Theory (PC-SAFT)
Joint fluid analysis; Joint fluid aspiration ... El-Gabalawy HS. Synovial fluid analysis, synovial biopsy, and synovial pathology. In: Firestein GS, Budd RC, Gabriel SE, McInnes IB, O'Dell JR, eds. Kelly's Textbook of ...
Self lubricating fluid bearings
International Nuclear Information System (INIS)
Kapich, D.D.
1980-01-01
The invention concerns self lubricating fluid bearings, which are used in a shaft sealed system extending two regions. These regions contain fluids, which have to be isolated. A first seal is fluid tight for the first region between the carter shaft and the shaft. The second seal is fluid tight between the carter and the shaft, it communicates with the second region. The first fluid region is the environment surrounding the shaft carter. The second fluid region is a part of a nuclear reactor which contains the cooling fluid. The shaft is conceived to drive a reactor circulating and cooling fluid [fr
Kleinstreuer, Clement
2018-01-01
Modern Fluid Dynamics, Second Edition provides up-to-date coverage of intermediate and advanced fluids topics. The text emphasizes fundamentals and applications, supported by worked examples and case studies. Scale analysis, non-Newtonian fluid flow, surface coating, convection heat transfer, lubrication, fluid-particle dynamics, microfluidics, entropy generation, and fluid-structure interactions are among the topics covered. Part A presents fluids principles, and prepares readers for the applications of fluid dynamics covered in Part B, which includes computer simulations and project writing. A review of the engineering math needed for fluid dynamics is included in an appendix.
Molecular simulation of thermodynamic and transport properties for the H{sub 2}O+NaCl system
Energy Technology Data Exchange (ETDEWEB)
Orozco, Gustavo A.; Jiang, Hao; Panagiotopoulos, Athanassios Z., E-mail: azp@princeton.edu [Department of Chemical and Biological Engineering, Princeton University, Princeton, New Jersey 08544 (United States); Moultos, Othonas A.; Economou, Ioannis G. [Chemical Engineering Program, Texas A and M University at Qatar, P.O. Box 23874, Doha (Qatar)
2014-12-21
Molecular dynamics and Monte Carlo simulations have been carried out to obtain thermodynamic and transport properties of the binary mixture H{sub 2}O+NaCl at temperatures from T = 298 to 473 K. In particular, vapor pressures, liquid densities, viscosities, and vapor-liquid interfacial tensions have been obtained as functions of pressure and salt concentration. Several previously proposed fixed-point-charge models that include either Lennard-Jones (LJ) 12-6 or exponential-6 (Exp6) functional forms to describe non-Coulombic interactions were studied. In particular, for water we used the SPC and SPC/E (LJ) models in their rigid forms, a semiflexible version of the SPC/E (LJ) model, and the Errington-Panagiotopoulos Exp6 model; for NaCl, we used the Smith-Dang and Joung-Cheatham (LJ) parameterizations as well as the Tosi-Fumi (Exp6) model. While none of the model combinations are able to reproduce simultaneously all target properties, vapor pressures are well represented using the SPC plus Joung-Cheathem model combination, and all LJ models do well for the liquid density, with the semiflexible SPC/E plus Joung-Cheatham combination being the most accurate. For viscosities, the combination of rigid SPC/E plus Smith-Dang is the best alternative. For interfacial tensions, the combination of the semiflexible SPC/E plus Smith-Dang or Joung-Cheatham gives the best results. Inclusion of water flexibility improves the mixture densities and interfacial tensions, at the cost of larger deviations for the vapor pressures and viscosities. The Exp6 water plus Tosi-Fumi salt model combination was found to perform poorly for most of the properties of interest, in particular being unable to describe the experimental trend for the vapor pressure as a function of salt concentration.
International Nuclear Information System (INIS)
Upadhyay, Arun K.; Inogamov, Nail A.; Rethfeld, Baerbel; Urbassek, Herbert M.
2008-01-01
Ultrafast laser irradiation of solids may ablate material off the surface. We study this process for thin films using molecular-dynamics simulation and thermodynamic analysis. Both metals and Lennard-Jones (LJ) materials are studied. We find that despite the large difference in thermodynamical properties between these two classes of materials--e.g., for aluminum versus LJ the ratio T c /T tr of critical to triple-point temperature differs by more than a factor of 4--the values of the ablation threshold energy E abl normalized to the cohesion energy, ε abl =E abl /E coh , are surprisingly universal: all are near 0.3 with ±30% scattering. The difference in the ratio T c /T tr means that for metals the melting threshold ε m is low, ε m abl , while for LJ it is high, ε m >ε abl . This thermodynamical consideration gives a simple explanation for the difference between metals and LJ. It explains why despite the universality in ε abl , metals thermomechanically ablate always from the liquid state. This is opposite to LJ materials, which (near threshold) ablate from the solid state. Furthermore, we find that immediately below the ablation threshold, the formation of large voids (cavitation) in the irradiated material leads to a strong temporary expansion on a very slow time scale. This feature is easily distinguished from the acoustic oscillations governing the material response at smaller intensities, on the one hand, and the ablation occurring at larger intensities, on the other hand. This finding allows us to explain the puzzle of huge surface excursions found in experiments at near-threshold laser irradiation
Unusual mechanism of capillary condensation in pores modified with chains forming pillars.
Borówko, M; Patrykiejew, A; Sokołowski, S
2011-08-07
Density functional approach is applied to study the phase behavior of Lennard-Jones(12,6) fluid in pillared slit-like pores. Our focus is in the evaluation of phase transitions in fluid adsorbed in the pore of a fixed width. If the length of pillars is sufficiently large, we observe additional phase transitions of the first and second order due to the symmetry breaking of the distribution of chain segments and fluid species with respect to the slit-like pore center. Re-entrant symmetry changes and additional critical, critical end points and tricritical points then are observed. The scenario of phase changes is sensitive to the energy of fluid-solid interaction, the amount, and the length of the pillars. Quantitative trends and qualitative changes of the phase diagrams topology are examined depending on the values of these parameters.
Fluid mechanics in fluids at rest.
Brenner, Howard
2012-07-01
Using readily available experimental thermophoretic particle-velocity data it is shown, contrary to current teachings, that for the case of compressible flows independent dye- and particle-tracer velocity measurements of the local fluid velocity at a point in a flowing fluid do not generally result in the same fluid velocity measure. Rather, tracer-velocity equality holds only for incompressible flows. For compressible fluids, each type of tracer is shown to monitor a fundamentally different fluid velocity, with (i) a dye (or any other such molecular-tagging scheme) measuring the fluid's mass velocity v appearing in the continuity equation and (ii) a small, physicochemically and thermally inert, macroscopic (i.e., non-Brownian), solid particle measuring the fluid's volume velocity v(v). The term "compressibility" as used here includes not only pressure effects on density, but also temperature effects thereon. (For example, owing to a liquid's generally nonzero isobaric coefficient of thermal expansion, nonisothermal liquid flows are to be regarded as compressible despite the general perception of liquids as being incompressible.) Recognition of the fact that two independent fluid velocities, mass- and volume-based, are formally required to model continuum fluid behavior impacts on the foundations of contemporary (monovelocity) fluid mechanics. Included therein are the Navier-Stokes-Fourier equations, which are now seen to apply only to incompressible fluids (a fact well-known, empirically, to experimental gas kineticists). The findings of a difference in tracer velocities heralds the introduction into fluid mechanics of a general bipartite theory of fluid mechanics, bivelocity hydrodynamics [Brenner, Int. J. Eng. Sci. 54, 67 (2012)], differing from conventional hydrodynamics in situations entailing compressible flows and reducing to conventional hydrodynamics when the flow is incompressible, while being applicable to both liquids and gases.
Reduced abrasion drilling fluid
2010-01-01
A reduced abrasion drilling fluid system and method of drilling a borehole by circulating the reduced abrasion drilling fluid through the borehole is disclosed. The reduced abrasion drilling fluid comprises a drilling fluid, a first additive and a weighting agent, wherein the weighting agent has a
Reduced abrasion drilling fluid
2012-01-01
A reduced abrasion drilling fluid system and method of drilling a borehole by circulating the reduced abrasion drilling fluid through the borehole is disclosed. The reduced abrasion drilling fluid comprises a drilling fluid, a first additive and a weighting agent, wherein the weighting agent has a
International Nuclear Information System (INIS)
Farquhar, N.G.; Schwab, J.A.
1977-01-01
A system of heat exchangers is disclosed for cooling process fluids. The system is particularly applicable to cooling steam generator blowdown fluid in a nuclear plant prior to chemical purification of the fluid in which it minimizes the potential of boiling of the plant cooling water which cools the blowdown fluid
A perspective on the interfacial properties of nanoscopic liquid drops
International Nuclear Information System (INIS)
Malijevský, Alexandr; Jackson, George
2012-01-01
century by Gibbs and then promoted by Tolman) with a microscopic DFT treatment allows for a direct and unambiguous description of the interfacial properties of drops of arbitrary size; DFT provides all of the bulk and surface characteristics of the system that are required to uniquely define its thermodynamic properties. In this vein, we propose a non-local mean-field DFT for Lennard-Jones (LJ) fluids to examine drops of varying size. A comparison of the predictions of our DFT with recent simulation data based on a second-order fluctuation analysis (Sampayo et al 2010 J. Chem. Phys. 132 141101) reveals the consistency of the two treatments. This observation highlights the significance of fluctuation effects in small drops, which give rise to additional entropic (thermal non-mechanical) contributions, in contrast to what one observes in the case of planar interfaces which are governed by the laws of mechanical equilibrium. A small negative Tolman length (which is found to be about a tenth of the molecular diameter) and a non-monotonic behaviour of the surface tension with the drop radius are predicted for the LJ fluid. Finally, the limits of the validity of the Tolman approach, the effect of the range of the intermolecular potential, and the behaviour of bubbles are briefly discussed.
Berim, Gersh O; Ruckenstein, Eli
2012-08-07
Adsorption isoterms and capillary condensation in an open slit with walls decorated with arrays of pillars are examined using the density functional theory. Compared with the main substrate, the pillars can have the same or different parameters in the Lennard-Jones interaction potential between them and the fluid in the slit. The roughness of the solid surface, defined as the ratio between the area of the actual surface and the area of the surface free of pillars, is controlled by the height of the pillars. It is shown that the capillary condensation pressure first increases with increasing roughness, passes through a maximum, and then decreases. The amount of adsorbed fluid at constant volume of the slit has, in general, a nonmonotonic dependence on roughness. These features of adsorption and capillary condensation are results of increased surface area and changes in the fluid-solid potential energy due to changes in roughness.
Rare events in many-body systems: reactive paths and reaction constants for structural transitions
International Nuclear Information System (INIS)
Picciani, M.
2012-01-01
This PhD thesis deals with the study of fundamental physics phenomena, with applications to nuclear materials of interest. We have developed methods for the study of rare events related to thermally activated structural transitions in many body systems. The first method involves the numerical simulation of the probability current associated with reactive paths. After deriving the evolution equations for the probability current, a Diffusion Monte Carlo algorithm is implemented in order to sample this current. This technique, called Transition Current Sampling was applied to the study of structural transitions in a cluster of 38 atoms with Lennard-Jones potential (LJ-38). A second algorithm, called Transition Path Sampling with local Lyapunov bias (LyTPS), was then developed. LyTPS calculates reaction rates at finite temperature by following the transition state theory. A statistical bias based on the maximum local Lyapunov exponents is introduced to accelerate the sampling of reactive trajectories. To extract the value of the equilibrium reaction constants obtained from LyTPS, we use the Multistate Bennett Acceptance Ratio. We again validate this method on the LJ-38 cluster. LyTPS is then used to calculate migration constants for vacancies and divacancies in the α-Iron, and the associated migration entropy. These constants are used as input parameter for codes modeling the kinetic evolution after irradiation (First Passage Kinetic Monte Carlo) to reproduce numerically resistivity recovery experiments in α-Iron. (author) [fr
Molar excess volumes of liquid hydrogen and neon mixtures from path integral simulation
International Nuclear Information System (INIS)
Challa, S.R.; Johnson, J.K.
1999-01-01
Volumetric properties of liquid mixtures of neon and hydrogen have been calculated using path integral hybrid Monte Carlo simulations. Realistic potentials have been used for the three interactions involved. Molar volumes and excess volumes of these mixtures have been evaluated for various compositions at 29 and 31.14 K, and 30 atm. Significant quantum effects are observed in molar volumes. Quantum simulations agree well with experimental molar volumes. Calculated excess volumes agree qualitatively with experimental values. However, contrary to the existing understanding that large positive deviations from ideal mixtures are caused due to quantum effects in Ne - H 2 mixtures, both classical as well as quantum simulations predict the large positive deviations from ideal mixtures. Further investigations using two other Ne - H 2 potentials of Lennard - Jones (LJ) type show that excess volumes are very sensitive to the cross-interaction potential. We conclude that the cross-interaction potential employed in our simulations is accurate for volumetric properties. This potential is more repulsive compared to the two LJ potentials tested, which have been obtained by two different combining rules. This repulsion and a comparatively lower potential well depth can explain the positive deviations from ideal mixing. copyright 1999 American Institute of Physics
Anomalous vibrational properties in the continuum limit of glasses
Shimada, Masanari; Mizuno, Hideyuki; Ikeda, Atsushi
2018-02-01
The low-temperature thermal properties of glasses are anomalous with respect to those of crystals. These thermal anomalies indicate that the low-frequency vibrational properties of glasses differ from those of crystals. Recent studies revealed that, in the simplest model of glasses, i.e., the harmonic potential system, phonon modes coexist with soft localized modes in the low-frequency (continuum) limit. However, the nature of low-frequency vibrational modes of more realistic models is still controversial. In the present work, we study the Lennard-Jones (LJ) system using large-scale molecular-dynamics (MD) simulation and establish that the vibrational property of the LJ glass converges to coexistence of the phonon modes and the soft localized modes in the continuum limit as in the case of the harmonic potential system. Importantly, we find that the low-frequency vibrations are rather sensitive to the numerical scheme of potential truncation, which is usually implemented in the MD simulation, and this is the reason why contradictory arguments have been reported by previous works. We also discuss the physical origin of this sensitiveness by means of a linear stability analysis.
Excipient-assisted vinpocetine nanoparticles: experiments and molecular dynamic simulations.
Li, Cai-Xia; Wang, Hao-Bo; Oppong, Daniel; Wang, Jie-Xin; Chen, Jian-Feng; Le, Yuan
2014-11-03
Hydrophilic excipients can be used to increase the solubility and bioavailability of poorly soluble drugs. In this work, the conventional water-soluble pharmaceutical excipients hydroxypropylmethylcellulose (HPMC), polyvinylpyrrolidone (PVP), and lactose (LAC) were used as solid supports to prevent drug nanoparticles from aggregation and enhance drug dissolution. Excipient-assisted vinpocetine (VIN) nanoparticles were prepared by reactive precipitation. The analysis results indicated that HPMC was a suitable excipient to prepare VIN nanoparticles. VIN/HPMC nanoparticles had a mean size of 130 nm within a narrow distribution. The dissolution rate of VIN nanoparticles was significantly faster than those of a physical mixture of VIN/HPMC and raw VIN. VIN/HPMC nanoparticles had a higher dissolution profile than VIN/PVP and VIN/LAC nanoparticles. Besides, molecular dynamics (MD) simulation was applied to investigate the molecular interactions between VIN and excipients. The calculated results revealed that VIN interacted with excipients by Coulomb and Lennard-Jones (LJ) interactions. Few hydrogen bonds were formed between VIN and excipients. The HPMC affording smaller particle size may be a result of the stronger interactions between VIN and HPMC (mainly LJ interaction) and the property of HPMC. These characteristics may greatly influence the adsorption behavior and may be the crucial parameter for the better performance of HPMC.
Influence of Solvent-Solvent and Solute-Solvent Interaction Properties on Solvent-Mediated Potential
International Nuclear Information System (INIS)
Zhou Shiqi
2005-01-01
A recently proposed universal calculational recipe for solvent-mediated potential is applied to calculate excess potential of mean force between two large Lennard-Jones (LJ) or hard core attractive Yukawa particles immersed in small LJ solvent bath at supercritical state. Comparison between the present prediction with a hypernetted chain approximation adopted for solute-solute correlation at infinitely dilute limit and existing simulation data shows high accuracy for the region with large separation, and qualitative reliability for the solute particle contact region. The calculational simplicity of the present recipe allows for a detailed investigation on the effect of the solute-solvent and solvent-solvent interaction details on the excess potential of mean force. The resultant conclusion is that gathering of solvent particles near a solute particle leads to repulsive excess PMF, while depletion of solvent particles away from the solute particle leads to attractive excess PMF, and minor change of the solvent-solvent interaction range has large influence on the excess PMF.
FOREWORD Fluid Mechanics and Fluid Power (FMFP)
Indian Academy of Sciences (India)
This section of the Special Issue carries selected articles from the Fluid Mechanics and Fluid. Power Conference held during 12–14 December 2013 at the National Institute of Technology,. Hamirpur (HP). The section includes three review articles and nine original research articles. These were selected on the basis of their ...
Shinbrot, Marvin
2012-01-01
Readable and user-friendly, this high-level introduction explores the derivation of the equations of fluid motion from statistical mechanics, classical theory, and a portion of the modern mathematical theory of viscous, incompressible fluids. 1973 edition.
... Plasma Free Metanephrines Platelet Count Platelet Function Tests Pleural Fluid Analysis PML-RARA Porphyrin Tests Potassium Prealbumin ... is being tested? Synovial fluid is a thick liquid that acts as a lubricant for the body's ...
Van Dam, Jeremy Daniel; Turnquist, Norman Arnold; Raminosoa, Tsarafidy; Shah, Manoj Ramprasad; Shen, Xiaochun
2015-09-29
An electric machine is presented. The electric machine includes a hollow rotor; and a stator disposed within the hollow rotor, the stator defining a flow channel. The hollow rotor includes a first end portion defining a fluid inlet, a second end portion defining a fluid outlet; the fluid inlet, the fluid outlet, and the flow channel of the stator being configured to allow passage of a fluid from the fluid inlet to the fluid outlet via the flow channel; and wherein the hollow rotor is characterized by a largest cross-sectional area of hollow rotor, and wherein the flow channel is characterized by a smallest cross-sectional area of the flow channel, wherein the smallest cross-sectional area of the flow channel is at least about 25% of the largest cross-sectional area of the hollow rotor. An electric fluid pump and a power generation system are also presented.
... Alternative Names Culture - CSF; Spinal fluid culture; CSF culture Images Pneumococci organism References Karcher DS, McPherson RA. Cerebrospinal, synovial, serous body fluids, and alternative specimens. In: McPherson RA, Pincus ...
Cerebrospinal fluid leak (image)
... brain and spinal cord by acting like a liquid cushion. The fluid allows the organs to be buoyant protecting them from blows or other trauma. Inside the skull the cerebrospinal fluid is contained by the dura which covers ...
International Nuclear Information System (INIS)
Myeong, Hyeon Guk
1999-06-01
This book deals with computational fluid dynamics with basic and history of numerical fluid dynamics, introduction of finite volume method using one-dimensional heat conduction equation, solution of two-dimensional heat conduction equation, solution of Navier-Stokes equation, fluid with heat transport, turbulent flow and turbulent model, Navier-Stokes solution by generalized coordinate system such as coordinate conversion, conversion of basic equation, program and example of calculation, application of abnormal problem and high speed solution of numerical fluid dynamics.
Indian Academy of Sciences (India)
librium of a vertical slice fluid (Figure Id) of height H and again using the fact .... same fluid having the same shape and same volume as the body. This fluid volume .... example, can be caused by the heating of air near the ground by the sun ...
Fernandes, Nikhil; Dallas, Panagiotis; Rodriguez, Robert; Bourlinos, Athanasios B.; Georgakilas, Vasilios; Giannelis, Emmanuel P.
2010-01-01
®). The ionic fluid was compared to a control synthesized by mixing the partially protonated form (sodium form) of the fullerols with the same oligomeric amine in the same ratio as in the ionic fluids (20 wt% fullerol). In the fullerol fluid the ionic bonding
Reconciling the understanding of 'hydrophobicity' with physics-based models of proteins.
Harris, Robert C; Pettitt, B Montgomery
2016-03-02
The idea that a 'hydrophobic energy' drives protein folding, aggregation, and binding by favoring the sequestration of bulky residues from water into the protein interior is widespread. The solvation free energies (ΔGsolv) of small nonpolar solutes increase with surface area (A), and the free energies of creating macroscopic cavities in water increase linearly with A. These observations seem to imply that there is a hydrophobic component (ΔGhyd) of ΔGsolv that increases linearly with A, and this assumption is widely used in implicit solvent models. However, some explicit-solvent molecular dynamics studies appear to contradict these ideas. For example, one definition (ΔG(LJ)) of ΔGhyd is that it is the free energy of turning on the Lennard-Jones (LJ) interactions between the solute and solvent. However, ΔG(LJ) decreases with A for alanine and glycine peptides. Here we argue that these apparent contradictions can be reconciled by defining ΔGhyd to be a near hard core insertion energy (ΔGrep), as in the partitioning proposed by Weeks, Chandler, and Andersen. However, recent results have shown that ΔGrep is not a simple function of geometric properties of the molecule, such as A and the molecular volume, and that the free energy of turning on the attractive part of the LJ potential cannot be computed from first-order perturbation theory for proteins. The theories that have been developed from these assumptions to predict ΔGhyd are therefore inadequate for proteins.
Michell, S J
2013-01-01
Fluid and Particle Mechanics provides information pertinent to hydraulics or fluid mechanics. This book discusses the properties and behavior of liquids and gases in motion and at rest. Organized into nine chapters, this book begins with an overview of the science of fluid mechanics that is subdivided accordingly into two main branches, namely, fluid statics and fluid dynamics. This text then examines the flowmeter devices used for the measurement of flow of liquids and gases. Other chapters consider the principle of resistance in open channel flow, which is based on improper application of th
Fluid inclusion geothermometry
Cunningham, C.G.
1977-01-01
Fluid inclusions trapped within crystals either during growth or at a later time provide many clues to the histories of rocks and ores. Estimates of fluid-inclusion homogenization temperature and density can be obtained using a petrographic microscope with thin sections, and they can be refined using heating and freezing stages. Fluid inclusion studies, used in conjunction with paragenetic studies, can provide direct data on the time and space variations of parameters such as temperature, pressure, density, and composition of fluids in geologic environments. Changes in these parameters directly affect the fugacity, composition, and pH of fluids, thus directly influencing localization of ore metals. ?? 1977 Ferdinand Enke Verlag Stuttgart.
Fluid Mechanics and Fluid Power (FMFP)
Indian Academy of Sciences (India)
Amitabh Bhattacharya
of renewable energy (e.g., via wind, hydrokinetic generators), creating low-cost healthcare ... multiphase flow, turbulence, bio-fluid dynamics, atmospheric flows, microfluidic flows, and ... study the challenging problem of entry of solids in water.
Fernandes, Nikhil; Dallas, Panagiotis; Rodriguez, Robert; Bourlinos, Athanasios B.; Georgakilas, Vasilios; Giannelis, Emmanuel P.
2010-09-01
We report for the first time an ionic fluid based on hydroxylated fullerenes (fullerols). The ionic fluid was synthesized by neutralizing the fully protonated fullerol with an amine terminated polyethylene/polypropylene oxide oligomer (Jeffamine®). The ionic fluid was compared to a control synthesized by mixing the partially protonated form (sodium form) of the fullerols with the same oligomeric amine in the same ratio as in the ionic fluids (20 wt% fullerol). In the fullerol fluid the ionic bonding significantly perturbs the thermal transitions and melting/crystallization behavior of the amine. In contrast, both the normalized heat of fusion and crystallization of the amine in the control are similar to those of the neat amine consistent with a physical mixture of the fullerols/amine with minimal interactions. In addition to differences in thermal behavior, the fullerol ionic fluid exhibits a complex viscoelastic behavior intermediate between the neat Jeffamine® (liquid-like) and the control (solid-like).
Angel, S.M.
1987-02-27
Particular gases or liquids are detected with a fiber optic element having a cladding or coating of a material which absorbs the fluid or fluids and which exhibits a change of an optical property, such as index of refraction, light transmissiveness or fluoresence emission, for example, in response to absorption of the fluid. The fluid is sensed by directing light into the fiber optic element and detecting changes in the light, such as exit angle changes for example, that result from the changed optical property of the coating material. The fluid detector may be used for such purposes as sensing toxic or explosive gases in the atmosphere, measuring ground water contamination or monitoring fluid flows in industrial processes, among other uses. 10 figs.
Angel, S. Michael
1989-01-01
Particular gases or liquids are detected with a fiber optic element (11, 11a to 11j) having a cladding or coating of a material (23, 23a to 23j) which absorbs the fluid or fluids and which exhibits a change of an optical property, such as index of refraction, light transmissiveness or fluoresence emission, for example, in response to absorption of the fluid. The fluid is sensed by directing light into the fiber optic element and detecting changes in the light, such as exit angle changes for example, that result from the changed optical property of the coating material. The fluid detector (24, 24a to 24j) may be used for such purposes as sensing toxic or explosive gases in the atmosphere, measuring ground water contamination or monitoring fluid flows in industrial processes, among other uses.
Metalworking and machining fluids
Erdemir, Ali; Sykora, Frank; Dorbeck, Mark
2010-10-12
Improved boron-based metal working and machining fluids. Boric acid and boron-based additives that, when mixed with certain carrier fluids, such as water, cellulose and/or cellulose derivatives, polyhydric alcohol, polyalkylene glycol, polyvinyl alcohol, starch, dextrin, in solid and/or solvated forms result in improved metalworking and machining of metallic work pieces. Fluids manufactured with boric acid or boron-based additives effectively reduce friction, prevent galling and severe wear problems on cutting and forming tools.
International Nuclear Information System (INIS)
Bradley, J.S.
1984-01-01
Toxic liquid waste, eg liquid radioactive waste, is disposed of by locating a sub-surface stratum which, before removal of any fluid, has a fluid pressure in the pores thereof which is less than the hydrostatic pressure which is normal for a stratum at that depth in the chosen area, and then feeding the toxic liquid into the stratum at a rate such that the fluid pressure in the stratum never exceeds the said normal hydrostatic pressure. (author)
Fiszdon, W
1965-01-01
Fluid Dynamics Transactions, Volume 2 compiles 46 papers on fluid dynamics, a subdiscipline of fluid mechanics that deals with fluid flow. The topics discussed in this book include developments in interference theory for aeronautical applications; diffusion from sources in a turbulent boundary layer; unsteady motion of a finite wing span in a compressible medium; and wall pressure covariance and comparison with experiment. The certain classes of non-stationary axially symmetric flows in magneto-gas-dynamics; description of the phenomenon of secondary flows in curved channels by means of co
Electrorheological fluids and methods
Green, Peter F.; McIntyre, Ernest C.
2015-06-02
Electrorheological fluids and methods include changes in liquid-like materials that can flow like milk and subsequently form solid-like structures under applied electric fields; e.g., about 1 kV/mm. Such fluids can be used in various ways as smart suspensions, including uses in automotive, defense, and civil engineering applications. Electrorheological fluids and methods include one or more polar molecule substituted polyhedral silsesquioxanes (e.g., sulfonated polyhedral silsesquioxanes) and one or more oils (e.g., silicone oil), where the fluid can be subjected to an electric field.
International Nuclear Information System (INIS)
Anon.
1986-01-01
Plasma and fluid physics includes the fields of fusion research and space investigation. This book discusses the most important advances in these areas over the past decade and recommends a stronger commitment to basic research in plasma and fluid physics. The book recommends that plasma and fluid physics be included in physics curriculums because of their increasing importance in energy and defense. The book also lists recent accomplishments in the fields of general plasma physics, fusion plasma confinement and heating, space and astrophysical plasmas, and fluid physics and lists research opportunities in these areas. A funding summary explains how research monies are allocated and suggests ways to improve their effectiveness
Shivamoggi, Bhimsen K
1998-01-01
"Although there are many texts and monographs on fluid dynamics, I do not know of any which is as comprehensive as the present book. It surveys nearly the entire field of classical fluid dynamics in an advanced, compact, and clear manner, and discusses the various conceptual and analytical models of fluid flow." - Foundations of Physics on the first edition. Theoretical Fluid Dynamics functions equally well as a graduate-level text and a professional reference. Steering a middle course between the empiricism of engineering and the abstractions of pure mathematics, the author focuses
Space Station fluid management logistics
Dominick, Sam M.
1990-01-01
Viewgraphs and discussion on space station fluid management logistics are presented. Topics covered include: fluid management logistics - issues for Space Station Freedom evolution; current fluid logistics approach; evolution of Space Station Freedom fluid resupply; launch vehicle evolution; ELV logistics system approach; logistics carrier configuration; expendable fluid/propellant carrier description; fluid carrier design concept; logistics carrier orbital operations; carrier operations at space station; summary/status of orbital fluid transfer techniques; Soviet progress tanker system; and Soviet propellant resupply system observations.
Coarse graining from variationally enhanced sampling applied to the Ginzburg-Landau model
Invernizzi, Michele; Valsson, Omar; Parrinello, Michele
2017-03-01
A powerful way to deal with a complex system is to build a coarse-grained model capable of catching its main physical features, while being computationally affordable. Inevitably, such coarse-grained models introduce a set of phenomenological parameters, which are often not easily deducible from the underlying atomistic system. We present a unique approach to the calculation of these parameters, based on the recently introduced variationally enhanced sampling method. It allows us to obtain the parameters from atomistic simulations, providing thus a direct connection between the microscopic and the mesoscopic scale. The coarse-grained model we consider is that of Ginzburg-Landau, valid around a second-order critical point. In particular, we use it to describe a Lennard-Jones fluid in the region close to the liquid-vapor critical point. The procedure is general and can be adapted to other coarse-grained models.
Molecular Dynamics Simulations of a Linear Nanomotor Driven by Thermophoretic Forces
DEFF Research Database (Denmark)
Zambrano, Harvey A; Walther, Jens Honore; Jaffe, Richard L.
Molecular Dynamics of a Linear Nanomotor Driven by Thermophoresis Harvey A. Zambrano1, Jens H. Walther1,2 and Richard L. Jaffe3 1Department of Mechanical Engineering, Fluid Mechanics, Technical University of Denmark, DK-2800 Lyngby, Denmark; 2Computational Science and Engineering Laboratory, ETH...... future molecular machines a complete understanding of the friction forces involved on the transport process at the molecular level have to be addressed.18 In this work we perform Molecular Dynamics (MD) simulations using the MD package FASTTUBE19 to study a molecular linear motor consisting of coaxial...... the valence forces within the CNT using Morse, harmonic angle and torsion potentials.19We include a nonbonded carbon-carbon Lennard-Jones potential to describe the vdW interaction between the carbon atoms within the double wall portion of the system. We equilibrate the system at 300K for 0.1 ns, by coupling...
Hatch, Harold W.; Jiao, Sally; Mahynski, Nathan A.; Blanco, Marco A.; Shen, Vincent K.
2017-12-01
Virial coefficients are predicted over a large range of both temperatures and model parameter values (i.e., alchemical transformation) from an individual Mayer-sampling Monte Carlo simulation by statistical mechanical extrapolation with minimal increase in computational cost. With this extrapolation method, a Mayer-sampling Monte Carlo simulation of the SPC/E (extended simple point charge) water model quantitatively predicted the second virial coefficient as a continuous function spanning over four orders of magnitude in value and over three orders of magnitude in temperature with less than a 2% deviation. In addition, the same simulation predicted the second virial coefficient if the site charges were scaled by a constant factor, from an increase of 40% down to zero charge. This method is also shown to perform well for the third virial coefficient and the exponential parameter for a Lennard-Jones fluid.
The effect of system boundaries on the mean free path for confined gases
Directory of Open Access Journals (Sweden)
Sooraj K. Prabha
2013-10-01
Full Text Available The mean free path of rarefied gases is accurately determined using Molecular Dynamics simulations. The simulations are carried out on isothermal argon gas (Lennard-Jones fluid over a range of rarefaction levels under various confinements (unbounded gas, parallel reflective wall and explicit solid platinum wall bounded gas in a nanoscale domain. The system is also analyzed independently in constitutive sub-systems to calculate the corresponding local mean free paths. Our studies which predominate in the transition regime substantiate the boundary limiting effect on mean free paths owing to the sharp diminution in molecular free paths near the planar boundaries. These studies provide insight to the transport phenomena of rarefied gases through nanochannels which have established their potential in microscale and nanoscale heat transfer applications.
Compressible generalized Newtonian fluids
Czech Academy of Sciences Publication Activity Database
Málek, Josef; Rajagopal, K.R.
2010-01-01
Roč. 61, č. 6 (2010), s. 1097-1110 ISSN 0044-2275 Institutional research plan: CEZ:AV0Z20760514 Keywords : power law fluid * uniform temperature * compressible fluid Subject RIV: BJ - Thermodynamics Impact factor: 1.290, year: 2010
... into the space around the lungs, called the pleural space. As fluid drains into a collection bottle, you may cough a bit. This is because your lung re-expands to fill the space where fluid had been. This sensation lasts for a few hours after the test.
Culture - peritoneal fluid ... sent to the laboratory for Gram stain and culture. The sample is checked to see if bacteria ... The peritoneal fluid culture may be negative, even if you have ... diagnosis of peritonitis is based on other factors, in addition ...
DEFF Research Database (Denmark)
Gromov, Pavel; Gromova, Irina; Olsen, Charlotta J.
2013-01-01
Tumor interstitial fluid (TIF) is a proximal fluid that, in addition to the set of blood soluble phase-borne proteins, holds a subset of aberrantly externalized components, mainly proteins, released by tumor cells and tumor microenvironment through various mechanisms, which include classical...
International Nuclear Information System (INIS)
Rankin, J.
1980-01-01
A fluid control valve is described in which it is not necessary to insert a hand or a tool into the housing to remove the valve seat. Such a valve is particularly suitable for the control of radioactive fluids since maintenance by remote control is possible. (UK)
Collyer, A. A.
1973-01-01
Discusses theories underlying Newtonian and non-Newtonian fluids by explaining flow curves exhibited by plastic, shear-thining, and shear-thickening fluids and Bingham plastic materials. Indicates that the exact mechanism governing shear-thickening behaviors is a problem of further study. (CC)
Relativistic thermodynamics of fluids
International Nuclear Information System (INIS)
Souriau, J.-M.
1977-05-01
The relativistic covariant definition of a statistical equilibrium, applied to a perfect gas, involves a 'temperature four-vector', whose direction is the mean velocity of the fluid, and whose length is the reciprocal temperature. The hypothesis of this 'temperature four-vector' being a relevant variable for the description of the dissipative motions of a simple fluid is discussed. The kinematics is defined by using a vector field and measuring the number of molecules. Such a dissipative fluid is subject to motions involving null entropy generation; the 'temperature four-vector' is then a Killing vector; the equations of motion can be completely integrated. Perfect fluids can be studied by this way and the classical results of Lichnerowicz are obtained. In weakly dissipative motions two viscosity coefficient appear together with the heat conductibility coefficient. Two other coefficients perharps measurable on real fluids. Phase transitions and shock waves are described with using the model [fr
Garcia, A.R.; Johnston, R.G.; Martinez, R.K.
1999-05-25
A fluid sampling tool is described for sampling fluid from a container. The tool has a fluid collecting portion which is drilled into the container wall, thereby affixing it to the wall. The tool may have a fluid extracting section which withdraws fluid collected by the fluid collecting section. The fluid collecting section has a fluted shank with an end configured to drill a hole into a container wall. The shank has a threaded portion for tapping the borehole. The shank is threadably engaged to a cylindrical housing having an inner axial passageway sealed at one end by a septum. A flexible member having a cylindrical portion and a bulbous portion is provided. The housing can be slid into an inner axial passageway in the cylindrical portion and sealed to the flexible member. The bulbous portion has an outer lip defining an opening. The housing is clamped into the chuck of a drill, the lip of the bulbous section is pressed against a container wall until the shank touches the wall, and the user operates the drill. Wall shavings (kerf) are confined in a chamber formed in the bulbous section as it folds when the shank advances inside the container. After sufficient advancement of the shank, an o-ring makes a seal with the container wall. 6 figs.
International Nuclear Information System (INIS)
Truckenbrodt, E.
1980-01-01
The second volume contains the chapter 4 to 6. Whereas chapter 1 deals with the introduction into the mechanics of fluids and chapter 2 with the fundamental laws of fluid and thermal fluid dynamics, in chapter 3 elementary flow phenomena in fluids with constant density are treated. Chapter 4 directly continues chapter 3 and describes elementary flow phenomena in fluids with varying density. Fluid statics again is treated as a special case. If compared with the first edition the treatment of unsteady laminar flow and of pipe flow for a fluid with varying density were subject to a substantial extension. In chapter 5 rotation-free and rotating potential flows are presented together. By this means it is achieved to explain the behaviour of the multidimensional fictionless flow in closed form. A subchapter describes some related problems of potential theory like the flow along a free streamline and seepage flow through a porous medium. The boundary layer flows in chapter 6 are concerned with the flow and temperature boundary layer in laminar and turbulent flows at a fired wall. In it differential and integral methods are applied of subchapter reports on boundary layer flows without a fixed boundary, occurring e.g. in an open jet and in a wake flow. The problems of intermittence and of the Coanda effect are briefly mentioned. (orig./MH)
Garcia, Anthony R.; Johnston, Roger G.; Martinez, Ronald K.
1999-05-25
A fluid sampling tool for sampling fluid from a container. The tool has a fluid collecting portion which is drilled into the container wall, thereby affixing it to the wall. The tool may have a fluid extracting section which withdraws fluid collected by the fluid collecting section. The fluid collecting section has a fluted shank with an end configured to drill a hole into a container wall. The shank has a threaded portion for tapping the borehole. The shank is threadably engaged to a cylindrical housing having an inner axial passageway sealed at one end by a septum. A flexible member having a cylindrical portion and a bulbous portion is provided. The housing can be slid into an inner axial passageway in the cylindrical portion and sealed to the flexible member. The bulbous portion has an outer lip defining an opening. The housing is clamped into the chuck of a drill, the lip of the bulbous section is pressed against a container wall until the shank touches the wall, and the user operates the drill. Wall shavings (kerf) are confined in a chamber formed in the bulbous section as it folds when the shank advances inside the container. After sufficient advancement of the shank, an o-ring makes a seal with the container wall.
FRACTURING FLUID CHARACTERIZATION FACILITY
Energy Technology Data Exchange (ETDEWEB)
Subhash Shah
2000-08-01
Hydraulic fracturing technology has been successfully applied for well stimulation of low and high permeability reservoirs for numerous years. Treatment optimization and improved economics have always been the key to the success and it is more so when the reservoirs under consideration are marginal. Fluids are widely used for the stimulation of wells. The Fracturing Fluid Characterization Facility (FFCF) has been established to provide the accurate prediction of the behavior of complex fracturing fluids under downhole conditions. The primary focus of the facility is to provide valuable insight into the various mechanisms that govern the flow of fracturing fluids and slurries through hydraulically created fractures. During the time between September 30, 1992, and March 31, 2000, the research efforts were devoted to the areas of fluid rheology, proppant transport, proppant flowback, dynamic fluid loss, perforation pressure losses, and frictional pressure losses. In this regard, a unique above-the-ground fracture simulator was designed and constructed at the FFCF, labeled ''The High Pressure Simulator'' (HPS). The FFCF is now available to industry for characterizing and understanding the behavior of complex fluid systems. To better reflect and encompass the broad spectrum of the petroleum industry, the FFCF now operates under a new name of ''The Well Construction Technology Center'' (WCTC). This report documents the summary of the activities performed during 1992-2000 at the FFCF.
Thermodynamics of Fluid Polyamorphism
Directory of Open Access Journals (Sweden)
Mikhail A. Anisimov
2018-01-01
Full Text Available Fluid polyamorphism is the existence of different condensed amorphous states in a single-component fluid. It is either found or predicted, usually at extreme conditions, for a broad group of very different substances, including helium, carbon, silicon, phosphorous, sulfur, tellurium, cerium, hydrogen, and tin tetraiodide. This phenomenon is also hypothesized for metastable and deeply supercooled water, presumably located a few degrees below the experimental limit of homogeneous ice formation. We present a generic phenomenological approach to describe polyamorphism in a single-component fluid, which is completely independent of the molecular origin of the phenomenon. We show that fluid polyamorphism may occur either in the presence or in the absence of fluid phase separation depending on the symmetry of the order parameter. In the latter case, it is associated with a second-order transition, such as in liquid helium or liquid sulfur. To specify the phenomenology, we consider a fluid with thermodynamic equilibrium between two distinct interconvertible states or molecular structures. A fundamental signature of this concept is the identification of the equilibrium fraction of molecules involved in each of these alternative states. However, the existence of the alternative structures may result in polyamorphic fluid phase separation only if mixing of these structures is not ideal. The two-state thermodynamics unifies all the debated scenarios of fluid polyamorphism in different areas of condensed-matter physics, with or without phase separation, and even goes beyond the phenomenon of polyamorphism by generically describing the anomalous properties of fluids exhibiting interconversion of alternative molecular states.
Faber, T. E.
1995-08-01
This textbook provides an accessible and comprehensive account of fluid dynamics that emphasizes fundamental physical principles and stresses connections with other branches of physics. Beginning with a basic introduction, the book goes on to cover many topics not typically treated in texts, such as compressible flow and shock waves, sound attenuation and bulk viscosity, solitary waves and ship waves, thermal convection, instabilities, turbulence, and the behavior of anisotropic, non-Newtonian and quantum fluids. Undergraduate or graduate students in physics or engineering who are taking courses in fluid dynamics will find this book invaluable.
International Nuclear Information System (INIS)
Jang, Byeong Ju
1984-01-01
This book is made up of 5 chapters. They are fluid mechanics, fluid machines, Industrial thermodynamics, steam boiler and steam turbine. It introduces hydrostatics, basic theory of fluid movement and law of momentum. It also deals with centrifugal pump, axial flow pump, general hydraulic turbine, and all phenomena happening in the pump. It covers the law of thermodynamics, perfect gas, properties of steam, and flow of gas and steam and water tube boiler. Lastly it explains basic format, theory, loss and performance as well as principle part of steam turbine.
... tests Chest x-ray CT (computerized tomography, or advanced imaging) scan EKG (electrocardiogram, or heart tracing) Fluids ... Stanton BF, St. Geme JW, Schor NF, eds. Nelson Textbook of Pediatrics . 20th ed. Philadelphia, PA: Elsevier; ...
COUPLED CHEMOTAXIS FLUID MODEL
LORZ, ALEXANDER
2010-01-01
We consider a model system for the collective behavior of oxygen-driven swimming bacteria in an aquatic fluid. In certain parameter regimes, such suspensions of bacteria feature large-scale convection patterns as a result of the hydrodynamic
Brenner, Howard
2011-12-01
This paper presents a unified theory of phoretic phenomena in single-component fluids. Simple formulas are given for the phoretic velocities of small inert force-free non-Brownian particles migrating through otherwise quiescent single-component gases and liquids and animated by a gradient in the fluid's temperature (thermophoresis), pressure (barophoresis), density (pycnophoresis), or any combination thereof. The ansatz builds upon a recent paper [Phys. Rev. E 84, 046309 (2011)] concerned with slip of the fluid's mass velocity at solid surfaces--that is, with phenomena arising from violations of the classical no-slip fluid-mechanical boundary condition. Experimental and other data are cited in support of the phoretic model developed herein.
... Get Tested? To help diagnose the cause of peritonitis, an inflammation of the membrane lining the abdomen, ... fever and your healthcare practitioner suspects you have peritonitis or ascites Sample Required? A peritoneal fluid sample ...
International Nuclear Information System (INIS)
Rion, Jacky.
1982-01-01
Fluid flow control system featuring a series of grids placed perpendicular to the fluid flow direction, characterized by the fact that it is formed of a stack of identical and continuous grids, each of which consists of identical meshes forming a flat lattice. The said meshes are offset from one grid to the next. This system applies in particular to flow control of the coolant flowing at the foot of an assembly of a liquid metal cooled nuclear reactor [fr
Amniotic fluid inflammatory cytokines
DEFF Research Database (Denmark)
Abdallah, Morsi; Larsen, Nanna; Grove, Jakob
2013-01-01
The aim of the study was to analyze cytokine profiles in amniotic fluid (AF) samples of children developing autism spectrum disorders (ASD) and controls, adjusting for maternal autoimmune disorders and maternal infections during pregnancy.......The aim of the study was to analyze cytokine profiles in amniotic fluid (AF) samples of children developing autism spectrum disorders (ASD) and controls, adjusting for maternal autoimmune disorders and maternal infections during pregnancy....
[Diagnosis: synovial fluid analysis].
Gallo Vallejo, Francisco Javier; Giner Ruiz, Vicente
2014-01-01
Synovial fluid analysis in rheumatological diseases allows a more accurate diagnosis in some entities, mainly infectious and microcrystalline arthritis. Examination of synovial fluid in patients with osteoarthritis is useful if a differential diagnosis will be performed with other processes and to distinguish between inflammatory and non-inflammatory forms. Joint aspiration is a diagnostic and sometimes therapeutic procedure that is available to primary care physicians. Copyright © 2014 Elsevier España, S.L. All rights reserved.
Immunotherapy With Magentorheologic Fluids
2011-08-01
anti-tumor effects are weakened by removal of the tumor antigen pool (i.e. surgery) or use of cytoreductive and immunosuppressive therapies (i.e...particles were injected as magneto -rheological fluid (MRF) into an orthotopic primary breast cancer and followed by application of a magnetic field to...SUBJECT TERMS MRF: Magneto -rehological fluid iron particles, IT: immunotherapy, necrotic death, DCs: dendritic cells, cytokines, chemokines
Supercritical fluid chromatography
Vigdergauz, M. S.; Lobachev, A. L.; Lobacheva, I. V.; Platonov, I. A.
1992-03-01
The characteristic features of supercritical fluid chromatography (SCFC) are examined and there is a brief historical note concerning the development of the method. Information concerning the use of supercritical fluid chromatography in the analysis of objects of different nature is presented in the form of a table. The roles of the mobile and stationary phases in the separation process and the characteristic features of the apparatus and of the use of the method in physicochemical research are discussed. The bibliography includes 364 references.
Fernandes, Nikhil
2010-01-01
We report for the first time an ionic fluid based on hydroxylated fullerenes (fullerols). The ionic fluid was synthesized by neutralizing the fully protonated fullerol with an amine terminated polyethylene/polypropylene oxide oligomer (Jeffamine®). The ionic fluid was compared to a control synthesized by mixing the partially protonated form (sodium form) of the fullerols with the same oligomeric amine in the same ratio as in the ionic fluids (20 wt% fullerol). In the fullerol fluid the ionic bonding significantly perturbs the thermal transitions and melting/crystallization behavior of the amine. In contrast, both the normalized heat of fusion and crystallization of the amine in the control are similar to those of the neat amine consistent with a physical mixture of the fullerols/amine with minimal interactions. In addition to differences in thermal behavior, the fullerol ionic fluid exhibits a complex viscoelastic behavior intermediate between the neat Jeffamine® (liquid-like) and the control (solid-like). © 2010 The Royal Society of Chemistry.
Thermostating highly confined fluids.
Bernardi, Stefano; Todd, B D; Searles, Debra J
2010-06-28
In this work we show how different use of thermostating devices and modeling of walls influence the mechanical and dynamical properties of confined nanofluids. We consider a two dimensional fluid undergoing Couette flow using nonequilibrium molecular dynamics simulations. Because the system is highly inhomogeneous, the density shows strong fluctuations across the channel. We compare the dynamics produced by applying a thermostating device directly to the fluid with that obtained when the wall is thermostated, considering also the effects of using rigid walls. This comparison involves an analysis of the chaoticity of the fluid and evaluation of mechanical properties across the channel. We look at two thermostating devices with either rigid or vibrating atomic walls and compare them with a system only thermostated by conduction through vibrating atomic walls. Sensitive changes are observed in the xy component of the pressure tensor, streaming velocity, and density across the pore and the Lyapunov localization of the fluid. We also find that the fluid slip can be significantly reduced by rigid walls. Our results suggest caution in interpreting the results of systems in which fluid atoms are thermostated and/or wall atoms are constrained to be rigid, such as, for example, water inside carbon nanotubes.
Viscous Flow with Large Fluid-Fluid Interface Displacement
DEFF Research Database (Denmark)
Rasmussen, Henrik Koblitz; Hassager, Ole; Saasen, Arild
1998-01-01
The arbitrary Lagrange-Euler (ALE) kinematic description has been implemented in a 3D transient finite element program to simulate multiple fluid flows with fluid-fluid interface or surface displacements. The description of fluid interfaces includes variable interfacial tension, and the formulation...... is useful in the simulation of low and intermediate Reynolds number viscous flow. The displacement of two immiscible Newtonian fluids in a vertical (concentric and eccentric) annulus and a (vertical and inclined)tube is simulated....
Two-phase cooling fluids; Les fluides frigoporteurs diphasiques
Energy Technology Data Exchange (ETDEWEB)
Lallemand, A. [Institut National des Sciences Appliquees (INSA), 69 - Lyon (France)
1997-12-31
In the framework of the diminution of heat transfer fluid consumption, the concept of indirect refrigerating circuits, using cooling intermediate fluids, is reviewed and the fluids that are currently used in these systems are described. Two-phase cooling fluids advantages over single-phase fluids are presented with their thermophysical characteristics: solid fraction, two-phase mixture enthalpy, thermal and rheological properties, determination of heat and mass transfer characteristics, and cold storage through ice slurry
Boiler using combustible fluid
Baumgartner, H.; Meier, J.G.
1974-07-03
A fluid fuel boiler is described comprising a combustion chamber, a cover on the combustion chamber having an opening for introducing a combustion-supporting gaseous fluid through said openings, means to impart rotation to the gaseous fluid about an axis of the combustion chamber, a burner for introducing a fluid fuel into the chamber mixed with the gaseous fluid for combustion thereof, the cover having a generally frustro-conical configuration diverging from the opening toward the interior of the chamber at an angle of between 15/sup 0/ and 55/sup 0/; means defining said combustion chamber having means defining a plurality of axial hot gas flow paths from a downstream portion of the combustion chamber to flow hot gases into an upstream portion of the combustion chamber, and means for diverting some of the hot gas flow along paths in a direction circumferentially of the combustion chamber, with the latter paths being immersed in the water flow path thereby to improve heat transfer and terminating in a gas outlet, the combustion chamber comprising at least one modular element, joined axially to the frustro-conical cover and coaxial therewith. The modular element comprises an inner ring and means of defining the circumferential, radial, and spiral flow paths of the hot gases.
Directory of Open Access Journals (Sweden)
Kiranpreet Kaur
2016-01-01
Full Text Available Amniotic fluid embolism (AFE is one of the catastrophic complications of pregnancy in which amniotic fluid, fetal cells, hair, or other debris enters into the maternal pulmonary circulation, causing cardiovascular collapse. Etiology largely remains unknown, but may occur in healthy women during labour, during cesarean section, after abnormal vaginal delivery, or during the second trimester of pregnancy. It may also occur up to 48 hours post-delivery. It can also occur during abortion, after abdominal trauma, and during amnio-infusion. The pathophysiology of AFE is not completely understood. Possible historical cause is that any breach of the barrier between maternal blood and amniotic fluid forces the entry of amniotic fluid into the systemic circulation and results in a physical obstruction of the pulmonary circulation. The presenting signs and symptoms of AFE involve many organ systems. Clinical signs and symptoms are acute dyspnea, cough, hypotension, cyanosis, fetal bradycardia, encephalopathy, acute pulmonary hypertension, coagulopathy etc. Besides basic investigations lung scan, serum tryptase levels, serum levels of C3 and C4 complements, zinc coproporphyrin, serum sialyl Tn etc are helpful in establishing the diagnosis. Treatment is mainly supportive, but exchange transfusion, extracorporeal membrane oxygenation, and uterine artery embolization have been tried from time to time. The maternal prognosis after amniotic fluid embolism is very poor though infant survival rate is around 70%.
Taniya, Abraham; Deepthi, Murali; Padmanabhan, Alapat
2018-06-01
Recent calculations on the change in radial dimensions of reacting (growing) polyethylene in the gas phase experiencing Lennard Jones and Kihara type potentials revealed that a single reacting polyethylene molecule does not experience polymer collapse. This implies that a transition that is the converse of what happens when molten polyethylene crystallizes, i.e. it transforms from random coil like structure to folded rigid rod type structure, occurs. The predicted behaviour of growing polyethylene was explained by treating the head of the growing polymer chain as myopic whereas as the whole chain (i.e. when under equilibrium conditions) being treated as having normal vision, i.e. the growing chain does not see the attractive part of the LJ or Kihara Potentials. In this paper we provide further proof for this argument in two ways. Firstly we carry forward the exact enumeration calculations on growing self avoiding walks reported in that paper to larger values of number of steps by using Monte Carlo type calculations. We thereby assign physical significance to the connective constant of self avoiding walks, which until now was treated as a purely abstract mathematical entity. Secondly since a reacting polymer molecule that grows by addition polymerisation sees only one step ahead at a time, we extend this calculation by estimating the average atmosphere for molecules, with repulsive potential only (growing self avoiding walks in two dimensions), that look at two, three, four, five ...steps ahead. Our calculation shows that the arguments used in the previous work are correct.
Lushnikov, A. A.; Kulmala, M.
1998-09-01
The dimer stage of nucleation may affect considerably the rate of the nucleation process at high supersaturation of the nucleating vapor. Assuming that the dimer formation limits the nucleation rate, the kinetics of the particle formation-growth process is studied starting with the definition of dimers as bound states of two associating molecules. The partition function of dimer states is calculated by summing the Boltzmann factor over all classical bound states, and the equilibrium population of dimers is found for two types of intermolecular forces: the Lennard-Jones (LJ) and rectangular well+hard core (RW) potentials. The principle of detailed balance is used for calculating the evaporation rate of dimers. The kinetics of the particle formation-growth process is then investigated under the assumption that the trimers are stable with respect to evaporation and that the condensation rate is a power function of the particle mass. If the power exponent λ=n/(n+1) (n is a non-negative integer), the kinetics of the process is described by a finite set of moments of particle mass distribution. When the characteristic time of the particle formation by nucleation is much shorter than that of the condensational growth, n+2 universal functions of a nondimensional time define the kinetic process. These functions are calculated for λ=2/3 (gas-to-particle conversion in the free molecular regime) and λ=1/2 (formation of islands on surfaces).
Nonlinear Dynamics and Chaos of Microcantilever-Based TM-AFMs with Squeeze Film Damping Effects
Directory of Open Access Journals (Sweden)
Jie-Yu Chen
2009-05-01
Full Text Available In Atomic force microscope (AFM examination of a vibrating microcantilever, the nonlinear tip-sample interaction would greatly influence the dynamics of the cantilever. In this paper, the nonlinear dynamics and chaos of a tip-sample dynamic system being run in the tapping mode (TM were investigated by considering the effects of hydrodynamic loading and squeeze film damping. The microcantilever was modeled as a spring-mass-damping system and the interaction between the tip and the sample was described by the Lennard-Jones (LJ potential. The fundamental frequency and quality factor were calculated from the transient oscillations of the microcantilever vibrating in air. Numerical simulations were carried out to study the coupled nonlinear dynamic system using the bifurcation diagram, Poincaré maps, largest Lyapunov exponent, phase portraits and time histories. Results indicated the occurrence of periodic and chaotic motions and provided a comprehensive understanding of the hydrodynamic loading of microcantilevers. It was demonstrated that the coupled dynamic system will experience complex nonlinear oscillation as the system parameters change and the effect of squeeze film damping is not negligible on the micro-scale.
International Nuclear Information System (INIS)
Piatek, A; Dawid, A; Gburski, Z
2006-01-01
We have simulated (by the molecular dymanics (MD) method) the dynamics of fullerenes (C 60 ) in an extremely small cluster composed of only as many as seven C 60 molecules. The interaction is taken to be the full 60-site pairwise additive Lennard-Jones (LJ) potential which generates both translational and anisotropic rotational motions of each molecule. Our atomically detailed MD simulations discover the plastic phase (no translations but active reorientations of fullerenes) at low energies (temperatures) of the (C 60 ) 7 cluster. We provide the in-depth evidence of the dynamical solid-liquid bistability region in the investigated cluster. Moreover, we confirm the existence of the liquid phase in (C 60 ) 7 , the finding of Gallego et al (1999 Phys. Rev. Lett. 83 5258) obtained earlier on the basis of Girifalco's model, which assumes single-site only and spherically symmetrical interaction between C 60 molecules. We have calculated the translational and angular velocity autocorrelation functions and estimated the diffusion coefficient of fullerene in the liquid phase
Laser-irradiated thermodynamic behaviors of spallation and recombination at solid-state interface
International Nuclear Information System (INIS)
Lai, H.-Y.; Huang, P.-H.
2008-01-01
A microscopic insight of interfacial spallation and recombination behaviors at multilayer thin-film interface induced by incident femtosecond pulsed laser is presented in this paper. Such two different aforementioned behaviors are investigated via the thermodynamic trajectories obtained by using standard Lennard-Jones (L-J) molecular dynamics (MD) simulation. Based on the simulation results, the interfacial damages of multilayer thin film are dominated by a critical threshold that induces an extraordinary expansive dynamics and phase transitions leading to the structural softened and tensile spallation at interface. The critical damage threshold is evaluated at around 8.5 J/m 2 which governs the possible occurrence of two different regimes, i.e. interfacial spallaiton and recombination. In interfacial damage region, quasi-isothermal thermodynamic trajectories can be observed after the interfacial spallation occurs. Moreover, the result of thermodynamic trajectories analyses indicates that, the relaxation of pressure wave may cause the over-heated interfacial zone to reduce volumetric density, thus leading to structural softness and even weaken interfacial structural strength. The crucial effect leading to the phenomenon of low tension spallation is identified
Ghimire, Sunil; Adhikari, Narayan Prasad
2017-03-01
Molecular dynamics simulation of argon, krypton, and their binary mixtures were performed at different temperatures and constant pressure (P = 1.013 bar) using GROMACS - Groningen Machine for Chemical Simulations. The gases are modeled by Lennard-Jones pair potential, with parameters taken from the literature. The study of radial distribution functions (RDFs) shows a single peak which indicates that there is no packing effect in gaseous state for argon, krypton, and their binary mixtures. The self-diffusion coefficients of argon and krypton is determined by using mean-square displacement(MSD) method and the mutual diffusion coefficients of binary mixtures are determined using Darken's relation. The values of simulated diffusion coefficients are compared with their corresponding theoretical values, numerical estimation, and experimental data. A good agreement between these sets of data is found. The diffusion coefficients obey Arrhenius behavior to a good extent for both pure components and binary mixtures. The values of simulated diffusion coefficient are used to estimate viscosities and thermal conductivities which agree with theoretical values, numerical estimation, and experimental data within 10 %. These results support that the LJ potential is sufficient for description of molecular interactions in argon and krypton.
Morse index for figure-eight choreographies of the planar equal mass three-body problem
Fukuda, Hiroshi; Fujiwara, Toshiaki; Ozaki, Hiroshi
2018-04-01
We report on numerical calculations of the Morse index for figure-eight choreographic solutions to a system of three identical bodies in a plane interacting through the homogeneous potential, -1/r a , or through the Lennard-Jones-type (LJ) potential, 1/r12 - 1/r6 , where r is a distance between the bodies. The Morse index is a number of independent variational functions giving negative second variation S (2) of action functional S. We calculated three kinds of Morse indices, N, N c and N e, in the domain of the periodic, the choreographic and the figure-eight choreographic function, respectively. For the homogeneous system, we obtain N = 4 for 0 ≤slant a index for the solution tending to the figure-eight solution of the a = 6 homogeneous system for the period T \\to ∞ . We obtain N, N c and N e as monotonically increasing functions of T from T \\to ∞ , which start with N=N_c=N_e=0 , jump at the smallest T by 1, and reach N = 12, N_c=4 , and N_e=1 for T \\to ∞ in the other branch.
An Analytical Model for Adsorption and Diffusion of Atoms/Ions on Graphene Surface
Directory of Open Access Journals (Sweden)
Yan-Zi Yu
2015-01-01
Full Text Available Theoretical investigations are made on adsorption and diffusion of atoms/ions on graphene surface based on an analytical continuous model. An atom/ion interacts with every carbon atom of graphene through a pairwise potential which can be approximated by the Lennard-Jones (L-J potential. Using the Fourier expansion of the interaction potential, the total interaction energy between the adsorption atom/ion and a monolayer graphene is derived. The energy-distance relationships in the normal and lateral directions for varied atoms/ions, including gold atom (Au, platinum atom (Pt, manganese ion (Mn2+, sodium ion (Na1+, and lithium-ion (Li1+, on monolayer graphene surface are analyzed. The equilibrium position and binding energy of the atoms/ions at three particular adsorption sites (hollow, bridge, and top are calculated, and the adsorption stability is discussed. The results show that H-site is the most stable adsorption site, which is in agreement with the results of other literatures. What is more, the periodic interaction energy and interaction forces of lithium-ion diffusing along specific paths on graphene surface are also obtained and analyzed. The minimum energy barrier for diffusion is calculated. The possible applications of present study include drug delivery system (DDS, atomic scale friction, rechargeable lithium-ion graphene battery, and energy storage in carbon materials.
Mechanics of single-walled carbon nanotubes inside open single-walled carbon nanocones
International Nuclear Information System (INIS)
Ansari, R.; Hosseinzadeh, M.
2013-01-01
This study investigates the mechanical characteristics of single-walled carbon nanotubes (CNTs) inside open single-walled carbon nanocones (CNCs). New semi-analytical expressions are presented to evaluate van der Waals (vdW) interactions between CNTs and open CNCs. Continuum approximation, along with the the Lennard-Jones (LJ) potential function, is used in this study. The effects of geometrical parameters on alterations in vdW potential energy and the interaction force are extensively examined for the concentric CNT-open CNC configuration. The CNT is assumed to enter the nanocone either through the small end or the wide end of the cone. The preferred position of the CNT with respect to the nanocone axis is fully investigated for various geometrical parameters. The optimum nanotube radius minimizing the total potential energy of the concentric configuration is determined for different radii of the small end of the cone. The examined configuration generates asymmetric oscillation; thus, the system constitutes a nano-oscillator.
Fluid structure coupling algorithm
International Nuclear Information System (INIS)
McMaster, W.H.; Gong, E.Y.; Landram, C.S.; Quinones, D.F.
1980-01-01
A fluid-structure-interaction algorithm has been developed and incorporated into the two-dimensional code PELE-IC. This code combines an Eulerian incompressible fluid algorithm with a Lagrangian finite element shell algorithm and incorporates the treatment of complex free surfaces. The fluid structure and coupling algorithms have been verified by the calculation of solved problems from the literature and from air and steam blowdown experiments. The code has been used to calculate loads and structural response from air blowdown and the oscillatory condensation of steam bubbles in water suppression pools typical of boiling water reactors. The techniques developed have been extended to three dimensions and implemented in the computer code PELE-3D
Saintillan, David
2018-01-01
An active fluid denotes a viscous suspension of particles, cells, or macromolecules able to convert chemical energy into mechanical work by generating stresses on the microscale. By virtue of this internal energy conversion, these systems display unusual macroscopic rheological signatures, including a curious transition to an apparent superfluid-like state where internal activity exactly compensates viscous dissipation. These behaviors are unlike those of classical complex fluids and result from the coupling of particle configurations with both externally applied flows and internally generated fluid disturbances. Focusing on the well-studied example of a suspension of microswimmers, this review summarizes recent experiments, models, and simulations in this area and highlights the critical role played by the rheological response of these active materials in a multitude of phenomena, from the enhanced transport of passive suspended objects to the emergence of spontaneous flows and collective motion.
Gray, Harold E.; McLaurin, Felder M.; Ortiz, Monico; Huth, William A.
1996-01-01
A device or system for monitoring for the presence of leaks from a hazardous fluid is disclosed which uses two electrodes immersed in deionized water. A gas is passed through an enclosed space in which a hazardous fluid is contained. Any fumes, vapors, etc. escaping from the containment of the hazardous fluid in the enclosed space are entrained in the gas passing through the enclosed space and transported to a closed vessel containing deionized water and two electrodes partially immersed in the deionized water. The electrodes are connected in series with a power source and a signal, whereby when a sufficient number of ions enter the water from the gas being bubbled through it (indicative of a leak), the water will begin to conduct, thereby allowing current to flow through the water from one electrode to the other electrode to complete the circuit and activate the signal.
International Nuclear Information System (INIS)
Sator, N.
2003-01-01
This article concerns the correspondence between thermodynamics and the morphology of simple fluids in terms of clusters. Definitions of clusters providing a geometric interpretation of the liquid-gas phase transition are reviewed with an eye to establishing their physical relevance. The author emphasizes their main features and basic hypotheses, and shows how these definitions lead to a recent approach based on self-bound clusters. Although theoretical, this tutorial review is also addressed to readers interested in experimental aspects of clustering in simple fluids
Basniev, Kaplan S; Chilingar, George V 0
2012-01-01
The mechanics of fluid flow is a fundamental engineering discipline explaining both natural phenomena and human-induced processes, and a thorough understanding of it is central to the operations of the oil and gas industry. This book, written by some of the world's best-known and respected petroleum engineers, covers the concepts, theories, and applications of the mechanics of fluid flow for the veteran engineer working in the field and the student, alike. It is a must-have for any engineer working in the oil and gas industry.
Supercritical fluid analytical methods
International Nuclear Information System (INIS)
Smith, R.D.; Kalinoski, H.T.; Wright, B.W.; Udseth, H.R.
1988-01-01
Supercritical fluids are providing the basis for new and improved methods across a range of analytical technologies. New methods are being developed to allow the detection and measurement of compounds that are incompatible with conventional analytical methodologies. Characterization of process and effluent streams for synfuel plants requires instruments capable of detecting and measuring high-molecular-weight compounds, polar compounds, or other materials that are generally difficult to analyze. The purpose of this program is to develop and apply new supercritical fluid techniques for extraction, separation, and analysis. These new technologies will be applied to previously intractable synfuel process materials and to complex mixtures resulting from their interaction with environmental and biological systems
Incompressible ionized fluid mixtures
Czech Academy of Sciences Publication Activity Database
Roubíček, Tomáš
2006-01-01
Roč. 17, č. 7 (2006), s. 493-509 ISSN 0935-1175 Institutional research plan: CEZ:AV0Z10750506 Keywords : chemically reacting fluids * Navier-Stokes * Nernst-Planck * Possion equation s * heat equation s Subject RIV: BA - General Mathematics Impact factor: 0.954, year: 2006
Relativistic viscoelastic fluid mechanics
International Nuclear Information System (INIS)
Fukuma, Masafumi; Sakatani, Yuho
2011-01-01
A detailed study is carried out for the relativistic theory of viscoelasticity which was recently constructed on the basis of Onsager's linear nonequilibrium thermodynamics. After rederiving the theory using a local argument with the entropy current, we show that this theory universally reduces to the standard relativistic Navier-Stokes fluid mechanics in the long time limit. Since effects of elasticity are taken into account, the dynamics at short time scales is modified from that given by the Navier-Stokes equations, so that acausal problems intrinsic to relativistic Navier-Stokes fluids are significantly remedied. We in particular show that the wave equations for the propagation of disturbance around a hydrostatic equilibrium in Minkowski space-time become symmetric hyperbolic for some range of parameters, so that the model is free of acausality problems. This observation suggests that the relativistic viscoelastic model with such parameters can be regarded as a causal completion of relativistic Navier-Stokes fluid mechanics. By adjusting parameters to various values, this theory can treat a wide variety of materials including elastic materials, Maxwell materials, Kelvin-Voigt materials, and (a nonlinearly generalized version of) simplified Israel-Stewart fluids, and thus we expect the theory to be the most universal description of single-component relativistic continuum materials. We also show that the presence of strains and the corresponding change in temperature are naturally unified through the Tolman law in a generally covariant description of continuum mechanics.
Relativistic viscoelastic fluid mechanics.
Fukuma, Masafumi; Sakatani, Yuho
2011-08-01
A detailed study is carried out for the relativistic theory of viscoelasticity which was recently constructed on the basis of Onsager's linear nonequilibrium thermodynamics. After rederiving the theory using a local argument with the entropy current, we show that this theory universally reduces to the standard relativistic Navier-Stokes fluid mechanics in the long time limit. Since effects of elasticity are taken into account, the dynamics at short time scales is modified from that given by the Navier-Stokes equations, so that acausal problems intrinsic to relativistic Navier-Stokes fluids are significantly remedied. We in particular show that the wave equations for the propagation of disturbance around a hydrostatic equilibrium in Minkowski space-time become symmetric hyperbolic for some range of parameters, so that the model is free of acausality problems. This observation suggests that the relativistic viscoelastic model with such parameters can be regarded as a causal completion of relativistic Navier-Stokes fluid mechanics. By adjusting parameters to various values, this theory can treat a wide variety of materials including elastic materials, Maxwell materials, Kelvin-Voigt materials, and (a nonlinearly generalized version of) simplified Israel-Stewart fluids, and thus we expect the theory to be the most universal description of single-component relativistic continuum materials. We also show that the presence of strains and the corresponding change in temperature are naturally unified through the Tolman law in a generally covariant description of continuum mechanics.
Cryogenic Fluid Management Facility
Eberhardt, R. N.; Bailey, W. J.
1985-01-01
The Cryogenic Fluid Management Facility is a reusable test bed which is designed to be carried within the Shuttle cargo bay to investigate the systems and technologies associated with the efficient management of cryogens in space. Cryogenic fluid management consists of the systems and technologies for: (1) liquid storage and supply, including capillary acquisition/expulsion systems which provide single-phase liquid to the user system, (2) both passive and active thermal control systems, and (3) fluid transfer/resupply systems, including transfer lines and receiver tanks. The facility contains a storage and supply tank, a transfer line and a receiver tank, configured to provide low-g verification of fluid and thermal models of cryogenic storage and transfer processes. The facility will provide design data and criteria for future subcritical cryogenic storage and transfer system applications, such as Space Station life support, attitude control, power and fuel depot supply, resupply tankers, external tank (ET) propellant scavenging, and ground-based and space-based orbit transfer vehicles (OTV).
Touret, J.L.R.
2001-01-01
Basic principles for the study of fluid inclusions in metamorphic rocks are reviewed and illustrated. A major problem relates to the number of inclusions, possibly formed on a wide range of P-T conditions, having also suffered, in most cases, extensive changes after initial trapping. The
Subudhi, Sudhakar; Sreenivas, K. R.; Arakeri, Jaywant H.
2013-01-01
This work is concerned with the removal of unwanted fluid through the source-sink pair. The source consists of fluid issuing out of a nozzle in the form of a jet and the sink is a pipe that is kept some distance from the source pipe. Of concern is the percentage of source fluid sucked through the sink. The experiments have been carried in a large glass water tank. The source nozzle diameter is 6 mm and the sink pipe diameter is either 10 or 20 mm. The horizontal and vertical separations and angles between these source and sink pipes are adjustable. The flow was visualized using KMnO4 dye, planer laser induced fluorescence and particle streak photographs. To obtain the effectiveness (that is percentage of source fluid entering the sink pipe), titration method is used. The velocity profiles with and without the sink were obtained using particle image velocimetry. The sink flow rate to obtain a certain effectiveness increase dramatically with lateral separation. The sink diameter and the angle between source and the sink axes don't influence effectiveness as much as the lateral separation.
Continuous feedback fluid queues
Scheinhardt, Willem R.W.; van Foreest, N.D.; Mandjes, M.R.H.
2003-01-01
We investigate a fluid buffer which is modulated by a stochastic background process, while the momentary behavior of the background process depends on the current buffer level in a continuous way. Loosely speaking the feedback is such that the background process behaves `as a Markov process' with
Editorial Special Issue on Fluid Mechanics and Fluid Power (FMFP ...
Indian Academy of Sciences (India)
This special issue of Sadhana contains selected papers from two conferences related to fluid mechanics held in India recently, Fluid Mechanics and Fluid Power conference at NIT, Hamirpur, and an International Union of Theoretical ... A simple, well thought out, flow visualization experiment or a computation can sometimes ...
Microgravity Fluids for Biology, Workshop
Griffin, DeVon; Kohl, Fred; Massa, Gioia D.; Motil, Brian; Parsons-Wingerter, Patricia; Quincy, Charles; Sato, Kevin; Singh, Bhim; Smith, Jeffrey D.; Wheeler, Raymond M.
2013-01-01
Microgravity Fluids for Biology represents an intersection of biology and fluid physics that present exciting research challenges to the Space Life and Physical Sciences Division. Solving and managing the transport processes and fluid mechanics in physiological and biological systems and processes are essential for future space exploration and colonization of space by humans. Adequate understanding of the underlying fluid physics and transport mechanisms will provide new, necessary insights and technologies for analyzing and designing biological systems critical to NASAs mission. To enable this mission, the fluid physics discipline needs to work to enhance the understanding of the influence of gravity on the scales and types of fluids (i.e., non-Newtonian) important to biology and life sciences. In turn, biomimetic, bio-inspired and synthetic biology applications based on physiology and biology can enrich the fluid mechanics and transport phenomena capabilities of the microgravity fluid physics community.
Compressible Fluid Suspension Performance Testing
National Research Council Canada - National Science Library
Hoogterp, Francis
2003-01-01
... compressible fluid suspension system that was designed and installed on the vehicle by DTI. The purpose of the tests was to evaluate the possible performance benefits of the compressible fluid suspension system...
International Nuclear Information System (INIS)
Shen, M.C.; Ebel, D.
1987-01-01
In this paper some new results concerning magnetohydrodynamic (MHD) equations with the Hall current (HC) term in the Ohm's law are presented. For the cylindrical pinch of a compressible HC fluid, it is found that for large time and long wave length the solution to the governing equations exhibits the behavior of solitons as in the case of an ideal MHD model. In some special cases, the HC model appears to be better posed. An open question is whether a simple toroidal equilibrium of an HC fluid with resistivity and viscosity exists. The answer to this question is affirmative if the prescribed velocity on the boundary has a small norm. Furthermore, the equilibrium is also linearly and nonlinearly stable
COUPLED CHEMOTAXIS FLUID MODEL
LORZ, ALEXANDER
2010-06-01
We consider a model system for the collective behavior of oxygen-driven swimming bacteria in an aquatic fluid. In certain parameter regimes, such suspensions of bacteria feature large-scale convection patterns as a result of the hydrodynamic interaction between bacteria. The presented model consist of a parabolicparabolic chemotaxis system for the oxygen concentration and the bacteria density coupled to an incompressible Stokes equation for the fluid driven by a gravitational force of the heavier bacteria. We show local existence of weak solutions in a bounded domain in d, d = 2, 3 with no-flux boundary condition and in 2 in the case of inhomogeneous Dirichlet conditions for the oxygen. © 2010 World Scientific Publishing Company.
Fluid dynamics an introduction
Rieutord, Michel
2015-01-01
This book is dedicated to readers who want to learn fluid dynamics from the beginning. It assumes a basic level of mathematics knowledge that would correspond to that of most second-year undergraduate physics students and examines fluid dynamics from a physicist’s perspective. As such, the examples used primarily come from our environment on Earth and, where possible, from astrophysics. The text is arranged in a progressive and educational format, aimed at leading readers from the simplest basics to more complex matters like turbulence and magnetohydrodynamics. Exercises at the end of each chapter help readers to test their understanding of the subject (solutions are provided at the end of the book), and a special chapter is devoted to introducing selected aspects of mathematics that beginners may not be familiar with, so as to make the book self-contained.
Electrorheologic fluids; Fluidos electroreologicos
Energy Technology Data Exchange (ETDEWEB)
Rejon G, Leonardo; Lopez G, Francisco; Montoya T, Gerardo [Instituto de Investigaciones Electricas, Cuernavaca, Morelos (Mexico); Manero B, Octavio [Instituto de Investigaciones en Materiales, UNAM.(Mexico)
2003-07-01
The present article has as an objective to offer a review of the research work made in the Instituto de Investigaciones Electricas (IIE) on the study of the electrorheologic fluids whose flow properties can abruptly change in the presence of an electric field when this is induced by a direct current. The electrorheologic fluids have their main application in the manufacture of self-controlling damping systems. [Spanish] El presente articulo tiene por objetivo ofrecer una resena de los trabajos de investigacion realizados en el Instituto de Investigaciones Electricas (IIE) sobre el estudio de los fluidos electroreologicos cuyas propiedades de flujo pueden cambiar abruptamente en presencia de un campo electrico cuando este es inducido por una corriente directa. Los fluidos electroreologicos tienen su principal aplicacion en la fabricacion de sistemas de amortiguamiento autocontrolables.
Fürthauer, S; Strempel, M; Grill, S W; Jülicher, F
2012-09-01
Active processes in biological systems often exhibit chiral asymmetries. Examples are the chirality of cytoskeletal filaments which interact with motor proteins, the chirality of the beat of cilia and flagella as well as the helical trajectories of many biological microswimmers. Here, we derive constitutive material equations for active fluids which account for the effects of active chiral processes. We identify active contributions to the antisymmetric part of the stress as well as active angular momentum fluxes. We discuss four types of elementary chiral motors and their effects on a surrounding fluid. We show that large-scale chiral flows can result from the collective behavior of such motors even in cases where isolated motors do not create a hydrodynamic far field.
Personalised fluid resuscitation in the ICU: still a fluid concept?
van Haren, Frank
2017-12-28
The administration of intravenous fluid to critically ill patients is one of the most common, but also one of the most fiercely debated, interventions in intensive care medicine. Even though many thousands of patients have been enrolled in large trials of alternative fluid strategies, consensus remains elusive and practice is widely variable. Critically ill patients are significantly heterogeneous, making a one size fits all approach unlikely to be successful.New data from basic, animal, and clinical research suggest that fluid resuscitation could be associated with significant harm. There are several important limitations and concerns regarding fluid bolus therapy as it is currently being used in clinical practice. These include, but are not limited to: the lack of an agreed definition; limited and short-lived physiological effects; no evidence of an effect on relevant patient outcomes; and the potential to contribute to fluid overload, specifically when fluid responsiveness is not assessed and when targets and safety limits are not used.Fluid administration in critically ill patients requires clinicians to integrate abnormal physiological parameters into a clinical decision-making model that also incorporates the likely diagnosis and the likely risk or benefit in the specific patient's context. Personalised fluid resuscitation requires careful attention to the mnemonic CIT TAIT: context, indication, targets, timing, amount of fluid, infusion strategy, and type of fluid.The research agenda should focus on experimental and clinical studies to: improve our understanding of the physiological effects of fluid infusion, e.g. on the glycocalyx; evaluate new types of fluids; evaluate novel fluid minimisation protocols; study the effects of a no-fluid strategy for selected patients and scenarios; and compare fluid therapy with other interventions. The adaptive platform trial design may provide us with the tools to evaluate these types of interventions in the intrinsically
Handbook of hydraulic fluid technology
Totten, George E
2011-01-01
""The Handbook of Hydraulic Fluid Technology"" serves as the foremost resource for designing hydraulic systems and for selecting hydraulic fluids used in engineering applications. Featuring new illustrations, data tables, as well as practical examples, this second edition is updated with essential information on the latest hydraulic fluids and testing methods. The detailed text facilitates unparalleled understanding of the total hydraulic system, including important hardware, fluid properties, and hydraulic lubricants. Written by worldwide experts, the book also offers a rigorous overview of h
Recording fluid currents by holography
Heflinger, L. O.; Wuerker, R. F.
1980-01-01
Convection in fluids can be studied with aid of holographic apparatus that reveals three-dimensional motion of liquid. Apparatus eliminates images of fixed particles such as dust on windows and lenses, which might mask behavior of moving fluid particles. Holographic apparatus was developed for experiments on fluid convection cells under zero gravity. Principle is adaptable to study of fluid processes-for example, electrochemical plating and combustion in automotive engines.
International Nuclear Information System (INIS)
Ottino, J.M.
1989-01-01
What do the eruption of Krakatau, the manufacture of puff pastry and the brightness of stars have in common? Each involves some aspect of mixing. Mixing also plays a critical role in modern technology. Chemical engineers rely on mixing to ensure that substances react properly, to produce polymer blends that exhibit unique properties and to disperse drag-reducing agents in pipelines. Yet in spite of its of its ubiquity in nature and industry, mixing is only imperfectly under-stood. Indeed, investigators cannot even settle on a common terminology: mixing is often referred to as stirring by oceanographers and geophysicists, as blending by polymer engineers and as agitation by process engineers. Regardless of what the process is called, there is little doubt that it is exceedingly complex and is found in a great variety of systems. In constructing a theory of fluid mixing, for example, one has to take into account fluids that can be miscible or partially miscible and reactive or inert, and flows that are slow and orderly or very fast and turbulent. It is therefore not surprising that no single theory can explain all aspect of mixing in fluids and that straightforward computations usually fail to capture all the important details. Still, both physical experiments and computer simulations can provide insight into the mixing process. Over the past several years the authors and his colleague have taken both approaches in an effort to increase understanding of various aspect of the process-particularly of mixing involving slow flows and viscous fluids such as oils
Abdominal cerebrospinal fluid pseudocyst
International Nuclear Information System (INIS)
Pathi, Ramon; Sage, Michael; Slavotinek, John; Hanieh, Ahmad
2004-01-01
A case of an abdominal cerebrospinal fluid (CSF) pseudocyst in a patient with a ventriculoperitoneal shunt is reported to illustrate this known but rare complication. In the setting of a VP shunt, the frequency of abdominal CSF pseudocyst formation is approximately 3.2%, often being precipitated by a recent inflammatory or infective process or recent surgery. Larger pseudocysts tend to be sterile, whereas smaller pseudocysts are more often infected. Ultrasound and CTeach have characteristic findings Copyright (2004) Blackwell Publishing Asia Pty Ltd
International Nuclear Information System (INIS)
Miller, F. M.
1985-01-01
Apparatus for sensing the electrical conductivity of fluid which can be used to detonate an electro explosive device for operating a release mechanism for uncoupling a parachute canopy from its load upon landing in water. An operating network connected to an ignition capacitor and to a conductivity sensing circuit and connected in controlling relation to a semiconductor switch has a voltage independent portion which controls the time at which the semiconductor switch is closed to define a discharge path to detonate the electro explosive device independent of the rate of voltage rise on the ignition capacitor. The operating network also has a voltage dependent portion which when a voltage of predetermined magnitude is developed on the conductivity sensing circuit in response to fluid not having the predetermined condition of conductivity, the voltage dependent portion closes the semiconductor switch to define the discharge path when the energy level is insufficient to detonate the electro explosive device. A regulated current source is connected in relation to the conductivity sensing circuit and to the electrodes thereof in a manner placing the circuit voltage across the electrodes when the conductivity of the fluid is below a predetermined magnitude so that the sensing circuit does not respond thereto and placing the circuit voltage across the sensing circuit when the conductivity of the fluid is greater than a predetermined magnitude. The apparatus is operated from a battery, and the electrodes are of dissimilar metals so selected and connected relative to the polarity portions of the circuit to maximize utilization of the battery output voltage
International Nuclear Information System (INIS)
Lee, A.S.
1978-01-01
A method and apparatus are described for measuring the pressure of a fluid having characteristics that make it unsuitable for connection directly to a pressure gauge. The method is particularly suitable for the periodic measurement of the pressure of a supply of liquid Na to Na-lubricated bearings of pumps for pumping Na from a reservoir to the bearing via a filter, the reservoir being contained in a closed vessel containing an inert blanket gas, such as Ar, above the Na. (UK)
Perspectives in Fluid Dynamics
Batchelor, G. K.; Moffatt, H. K.; Worster, M. G.
2002-12-01
With applications ranging from modelling the environment to automotive design and physiology to astrophysics, conventional textbooks cannot hope to give students much information on what topics in fluid dynamics are currently being researched, or how to choose between them. This book rectifies matters. It consists of eleven chapters that introduce and review different branches of the subject for graduate-level courses, or for specialists seeking introductions to other areas. Hb ISBN (2001): 0-521-78061-6
Fluid circulation control device
International Nuclear Information System (INIS)
Benard, Henri; Henocque, Jean.
1982-01-01
Horizontal fluid circulation control device, of the type having a pivoting flap. This device is intended for being fitted in the pipes of hydraulic installation, particularly in a bleed and venting system of a nuclear power station shifting radioactive or contaminated liquids. The characteristic of this device is the cut-out at the top of the flap to allow the air contained in the pipes to flow freely [fr
International Nuclear Information System (INIS)
Brasch, D.J.
1986-01-01
Chemical and mineral engineering students require texts which give guidance to problem solving to complement their main theoretical texts. This book has a broad coverage of the fluid flow problems which these students may encounter. The fundamental concepts and the application of the behaviour of liquids and gases in unit operation are dealt with. The book is intended to give numerical practice; development of theory is undertaken only when elaboration of treatments available in theoretical texts is absolutely necessary
Pedlosky, Joseph
1982-01-01
The content of this book is based, largely, on the core curriculum in geophys ical fluid dynamics which land my colleagues in the Department of Geophysical Sciences at The University of Chicago have taught for the past decade. Our purpose in developing a core curriculum was to provide to advanced undergraduates and entering graduate students a coherent and systematic introduction to the theory of geophysical fluid dynamics. The curriculum and the outline of this book were devised to form a sequence of courses of roughly one and a half academic years (five academic quarters) in length. The goal of the sequence is to help the student rapidly advance to the point where independent study and research are practical expectations. It quickly became apparent that several topics (e. g. , some aspects of potential theory) usually thought of as forming the foundations of a fluid-dynamics curriculum were merely classical rather than essential and could be, however sadly, dispensed with for our purposes. At the same tim...
Ogilvie, Gordon I.
2016-06-01
> These lecture notes and example problems are based on a course given at the University of Cambridge in Part III of the Mathematical Tripos. Fluid dynamics is involved in a very wide range of astrophysical phenomena, such as the formation and internal dynamics of stars and giant planets, the workings of jets and accretion discs around stars and black holes and the dynamics of the expanding Universe. Effects that can be important in astrophysical fluids include compressibility, self-gravitation and the dynamical influence of the magnetic field that is `frozen in' to a highly conducting plasma. The basic models introduced and applied in this course are Newtonian gas dynamics and magnetohydrodynamics (MHD) for an ideal compressible fluid. The mathematical structure of the governing equations and the associated conservation laws are explored in some detail because of their importance for both analytical and numerical methods of solution, as well as for physical interpretation. Linear and nonlinear waves, including shocks and other discontinuities, are discussed. The spherical blast wave resulting from a supernova, and involving a strong shock, is a classic problem that can be solved analytically. Steady solutions with spherical or axial symmetry reveal the physics of winds and jets from stars and discs. The linearized equations determine the oscillation modes of astrophysical bodies, as well as their stability and their response to tidal forcing.
Downhole Fluid Analyzer Development
Energy Technology Data Exchange (ETDEWEB)
Bill Turner
2006-11-28
A novel fiber optic downhole fluid analyzer has been developed for operation in production wells. This device will allow real-time determination of the oil, gas and water fractions of fluids from different zones in a multizone or multilateral completion environment. The device uses near infrared spectroscopy and induced fluorescence measurement to unambiguously determine the oil, water and gas concentrations at all but the highest water cuts. The only downhole components of the system are the fiber optic cable and windows. All of the active components--light sources, sensors, detection electronics and software--will be located at the surface, and will be able to operate multiple downhole probes. Laboratory testing has demonstrated that the sensor can accurately determine oil, water and gas fractions with a less than 5 percent standard error. Once installed in an intelligent completion, this sensor will give the operating company timely information about the fluids arising from various zones or multilaterals in a complex completion pattern, allowing informed decisions to be made on controlling production. The research and development tasks are discussed along with a market analysis.
Microfluidics with fluid walls.
Walsh, Edmond J; Feuerborn, Alexander; Wheeler, James H R; Tan, Ann Na; Durham, William M; Foster, Kevin R; Cook, Peter R
2017-10-10
Microfluidics has great potential, but the complexity of fabricating and operating devices has limited its use. Here we describe a method - Freestyle Fluidics - that overcomes many key limitations. In this method, liquids are confined by fluid (not solid) walls. Aqueous circuits with any 2D shape are printed in seconds on plastic or glass Petri dishes; then, interfacial forces pin liquids to substrates, and overlaying an immiscible liquid prevents evaporation. Confining fluid walls are pliant and resilient; they self-heal when liquids are pipetted through them. We drive flow through a wide range of circuits passively by manipulating surface tension and hydrostatic pressure, and actively using external pumps. Finally, we validate the technology with two challenging applications - triggering an inflammatory response in human cells and chemotaxis in bacterial biofilms. This approach provides a powerful and versatile alternative to traditional microfluidics.The complexity of fabricating and operating microfluidic devices limits their use. Walsh et al. describe a method in which circuits are printed as quickly and simply as writing with a pen, and liquids in them are confined by fluid instead of solid walls.
Pedlosky, Joseph
1979-01-01
The content of this book is based, largely, on the core curriculum in geophys ical fluid dynamics which I and my colleagues in the Department of Geophysical Sciences at The University of Chicago have taught for the past decade. Our purpose in developing a core curriculum was to provide to advanced undergraduates and entering graduate students a coherent and systematic introduction to the theory of geophysical fluid dynamics. The curriculum and the outline of this book were devised to form a sequence of courses of roughly one and a half academic years (five academic quarters) in length. The goal of the sequence is to help the student rapidly advance to the point where independent study and research are practical expectations. It quickly became apparent that several topics (e. g. , some aspects of potential theory) usually thought of as forming the foundations of a fluid-dynamics curriculum were merely classical rather than essential and could be, however sadly, dispensed with for our purposes. At the same ti...
International Nuclear Information System (INIS)
Mihalas, D.; Weaver, R.
1982-01-01
The purpose of this paper is to give an overview of the role of radiation in the transport of energy and momentum in a combined matter-radiation fluid. The transport equation for a moving radiating fluid is presented in both a fully Eulerian and a fully Lagrangian formulation, along with conservation equations describing the dynamics of the fluid. Special attention is paid to the problem of deriving equations that are mutually consistent in each frame, and between frames, to 0(v/c). A detailed analysis is made to show that in situations of broad interest, terms that are formally of 0(v/c) actually dominate the solution, demonstrating that it is essential (1) to pay scrupulous attention to the question of the frame dependence in formulating the equations, and (2) to solve the equations to 0(v/c) in quite general circumstances. These points are illustrated in the context of the nonequilibrium radiation diffusion limit, and a sketch of how the Lagrangian equations are to be solved is presented
Fluid transport due to nonlinear fluid-structure interaction
DEFF Research Database (Denmark)
Jensen, Jakob Søndergaard
1997-01-01
This work considers nonlinear fluid-structure interaction for a vibrating pipe containing fluid. Transverse pipe vibrations will force the fluid to move relative to the pipe creating unidirectional fluid flow towards the pipe end. The fluid flow induced affects the damping and the stiffness...... of the pipe. The behavior of the system in response to lateral resonant base excitation is analysed numerically and by the use of a perturbation method (multiple scales). Exciting the pipe in the fundamental mode of vibration seems to be most effective for transferring energy from the shaker to the fluid......, whereas higher modes of vibration can be used to transport fluid with pipe vibrations of smaller amplitude. The effect of the nonlinear geometrical terms is analysed and these terms are shown to affect the response for higher modes of vibration. Experimental investigations show good agreement...
Supercritical fluid reverse micelle separation
Fulton, J.L.; Smith, R.D.
1993-11-30
A method of separating solute material from a polar fluid in a first polar fluid phase is provided. The method comprises combining a polar fluid, a second fluid that is a gas at standard temperature and pressure and has a critical density, and a surfactant. The solute material is dissolved in the polar fluid to define the first polar fluid phase. The combined polar and second fluids, surfactant, and solute material dissolved in the polar fluid is maintained under near critical or supercritical temperature and pressure conditions such that the density of the second fluid exceeds the critical density thereof. In this way, a reverse micelle system defining a reverse micelle solvent is formed which comprises a continuous phase in the second fluid and a plurality of reverse micelles dispersed in the continuous phase. The solute material is dissolved in the polar fluid and is in chemical equilibrium with the reverse micelles. The first polar fluid phase and the continuous phase are immiscible. The reverse micelles each comprise a dynamic aggregate of surfactant molecules surrounding a core of the polar fluid. The reverse micelle solvent has a polar fluid-to-surfactant molar ratio W, which can vary over a range having a maximum ratio W[sub o] that determines the maximum size of the reverse micelles. The maximum ratio W[sub o] of the reverse micelle solvent is then varied, and the solute material from the first polar fluid phase is transported into the reverse micelles in the continuous phase at an extraction efficiency determined by the critical or supercritical conditions. 27 figures.
Adhesive contact: from atomistic model to continuum model
International Nuclear Information System (INIS)
Fan Kang-Qi; Jia Jian-Yuan; Zhu Ying-Min; Zhang Xiu-Yan
2011-01-01
Two types of Lennard-Jones potential are widely used in modeling adhesive contacts. However, the relationships between the parameters of the two types of Lennard-Jones potential are not well defined. This paper employs a self-consistent method to derive the Lennard-Jones surface force law from the interatomic Lennard-Jones potential with emphasis on the relationships between the parameters. The effect of using correct parameters in the adhesion models is demonstrated in single sphere-flat contact via continuum models and an atomistic model. Furthermore, the adhesion hysteresis behaviour is investigated, and the S-shaped force-distance relation is revealed by the atomistic model. It shows that the adhesion hysteresis loop is generated by the jump-to-contact and jump-off-contact, which are illustrated by the S-shaped force-distance curve. (atomic and molecular physics)
A free energy study of the liquid-liquid phase transition of the Jagla ...
Indian Academy of Sciences (India)
Appendix” preliminary free energy surface calculations for select parameterizations of the generalized family of Jagla potentials spanning from the original (anomalous,water-like) Jagla model to the Lennard-Jones model. These calculations ...
Heat transfer fluids containing nanoparticles
Singh, Dileep; Routbort, Jules; Routbort, A.J.; Yu, Wenhua; Timofeeva, Elena; Smith, David S.; France, David M.
2016-05-17
A nanofluid of a base heat transfer fluid and a plurality of ceramic nanoparticles suspended throughout the base heat transfer fluid applicable to commercial and industrial heat transfer applications. The nanofluid is stable, non-reactive and exhibits enhanced heat transfer properties relative to the base heat transfer fluid, with only minimal increases in pumping power required relative to the base heat transfer fluid. In a particular embodiment, the plurality of ceramic nanoparticles comprise silicon carbide and the base heat transfer fluid comprises water and water and ethylene glycol mixtures.
Hazards of organic working fluids
International Nuclear Information System (INIS)
Silberstein, S.
1977-08-01
We present several brief reviews on working fluids proposed for use in organic Rankine and bi-phase bottoming cycles. There are several general problems with many organic working fluids: flammability, toxicity, and a tendency to leak through seals. Besides, two of the proposed working fluids are to be used at temperatures above the manufacturer's maximum recommended temperature, and one is to be used in a way different from its customary usage. It may, in some cases, be more profitable to first seek alternative working fluids before committing large amounts of time and money to research projects on unsafe working fluids
Magnetic power piston fluid compressor
Gasser, Max G. (Inventor)
1994-01-01
A compressor with no moving parts in the traditional sense having a housing having an inlet end allowing a low pressure fluid to enter and an outlet end allowing a high pressure fluid to exit is described. Within the compressor housing is at least one compression stage to increase the pressure of the fluid within the housing. The compression stage has a quantity of magnetic powder within the housing, is supported by a screen that allows passage of the fluid, and a coil for selectively providing a magnetic field across the magnetic powder such that when the magnetic field is not present the individual particles of the powder are separated allowing the fluid to flow through the powder and when the magnetic field is present the individual particles of the powder pack together causing the powder mass to expand preventing the fluid from flowing through the powder and causing a pressure pulse to compress the fluid.
Energy Technology Data Exchange (ETDEWEB)
Prikryl, J; Kotyza, R; Krulikovsky, J; Mjartan, V; Valisova, I
1981-09-15
Composition of cleaning fluid emulsion are presented for drilling small diameter wells in clay soils, at high drill bit rotation velocity. The emulsions have lubricating properties and the abilty to improve stability of the drilled soil. The given fluids have a high fatty acid content with 12-24 carbon atoms in a single molecule, with a predominance of resinous acids 1-5% in mass, and having been emulsified in water or clay suspension without additives, or in a clay suspension with high-molecular polymer additives (glycobate cellulose compounds and/or polysaccharides, and/or their derivatives) in an amount of 0.1-3% per mass; thinning agents - huminite or lignite compounds in the amount of 0.01 to 0.5% in mass; weighting material - barite or lime 0.01 to 50% per mass; medium stabilizers - organic poly-electrolyte with polyacrylate in the amount of 0.05 to 2% in mass, or alkaline chloride/alkaline-ground metals 1-10% per mass. A cleaning emulsion fluid was prepared in the laboratory according to the given method. Add 3 kg tall oil to a solution of 1 kg K/sub 2/CO/sub 3/ per 100 l of water. Dynamic viscosity was equal to 1.4 x 10-/sup 3/ Pa/s. When drilling in compacted clay soils, when the emulsions require improved stability, it is necessary to add the maximum amount of tall oil whose molecules are absorbed by the clay soil and increase its durability.
A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water
Energy Technology Data Exchange (ETDEWEB)
Schwörer, Magnus; Wichmann, Christoph; Tavan, Paul, E-mail: tavan@physik.uni-muenchen.de [Lehrstuhl für BioMolekulare Optik, Ludwig-Maximilians Universität München, Oettingenstr. 67, 80538 München (Germany)
2016-03-21
The infrared (IR) spectra of polypeptides are dominated by the so-called amide bands. Because they originate from the strongly polar and polarizable amide groups (AGs) making up the backbone, their spectral positions sensitively depend on the local electric fields. Aiming at accurate computations of these IR spectra by molecular dynamics (MD) simulations, which derive atomic forces from a hybrid quantum and molecular mechanics (QM/MM) Hamiltonian, here we consider the effects of solvation in bulk liquid water on the amide bands of the AG model compound N-methyl-acetamide (NMA). As QM approach to NMA we choose grid-based density functional theory (DFT). For the surrounding MM water, we develop, largely based on computations, a polarizable molecular mechanics (PMM) model potential called GP6P, which features six Gaussian electrostatic sources (one induced dipole, five static partial charge distributions) and, therefore, avoids spurious distortions of the DFT electron density in hybrid DFT/PMM simulations. Bulk liquid GP6P is shown to have favorable properties at the thermodynamic conditions of the parameterization and beyond. Lennard-Jones (LJ) parameters of the DFT fragment NMA are optimized by comparing radial distribution functions in the surrounding GP6P liquid with reference data obtained from a “first-principles” DFT-MD simulation. Finally, IR spectra of NMA in GP6P water are calculated from extended DFT/PMM-MD trajectories, in which the NMA is treated by three different DFT functionals (BP, BLYP, B3LYP). Method-specific frequency scaling factors are derived from DFT-MD simulations of isolated NMA. The DFT/PMM-MD simulations with GP6P and with the optimized LJ parameters then excellently predict the effects of aqueous solvation and deuteration observed in the IR spectra of NMA. As a result, the methods required to accurately compute such spectra by DFT/PMM-MD also for larger peptides in aqueous solution are now at hand.
Essential Computational Fluid Dynamics
Zikanov, Oleg
2011-01-01
This book serves as a complete and self-contained introduction to the principles of Computational Fluid Dynamic (CFD) analysis. It is deliberately short (at approximately 300 pages) and can be used as a text for the first part of the course of applied CFD followed by a software tutorial. The main objectives of this non-traditional format are: 1) To introduce and explain, using simple examples where possible, the principles and methods of CFD analysis and to demystify the `black box’ of a CFD software tool, and 2) To provide a basic understanding of how CFD problems are set and
Transport Coefficients of Fluids
Eu, Byung Chan
2006-01-01
Until recently the formal statistical mechanical approach offered no practicable method for computing the transport coefficients of liquids, and so most practitioners had to resort to empirical fitting formulas. This has now changed, as demonstrated in this innovative monograph. The author presents and applies new methods based on statistical mechanics for calculating the transport coefficients of simple and complex liquids over wide ranges of density and temperature. These molecular theories enable the transport coefficients to be calculated in terms of equilibrium thermodynamic properties, and the results are shown to account satisfactorily for experimental observations, including even the non-Newtonian behavior of fluids far from equilibrium.
Electrochemistry in supercritical fluids
Branch, Jack A.; Bartlett, Philip N.
2015-01-01
A wide range of supercritical fluids (SCFs) have been studied as solvents for electrochemistry with carbon dioxide and hydrofluorocarbons (HFCs) being the most extensively studied. Recent advances have shown that it is possible to get well-resolved voltammetry in SCFs by suitable choice of the conditions and the electrolyte. In this review, we discuss the voltammetry obtained in these systems, studies of the double-layer capacitance, work on the electrodeposition of metals into high aspect ratio nanopores and the use of metallocenes as redox probes and standards in both supercritical carbon dioxide–acetonitrile and supercritical HFCs. PMID:26574527
Acoustic concentration of particles in fluid flow
Ward, Michael D.; Kaduchak, Gregory
2010-11-23
An apparatus for acoustic concentration of particles in a fluid flow includes a substantially acoustically transparent membrane and a vibration generator that define a fluid flow path therebetween. The fluid flow path is in fluid communication with a fluid source and a fluid outlet and the vibration generator is disposed adjacent the fluid flow path and is capable of producing an acoustic field in the fluid flow path. The acoustic field produces at least one pressure minima in the fluid flow path at a predetermined location within the fluid flow path and forces predetermined particles in the fluid flow path to the at least one pressure minima.
Acoustic concentration of particles in fluid flow
Ward, Michael W.; Kaduchak, Gregory
2017-08-15
Disclosed herein is a acoustic concentration of particles in a fluid flow that includes a substantially acoustically transparent membrane and a vibration generator that define a fluid flow path therebetween. The fluid flow path is in fluid communication with a fluid source and a fluid outlet and the vibration generator is disposed adjacent the fluid flow path and is capable of producing an acoustic field in the fluid flow path. The acoustic field produces at least one pressure minima in the fluid flow path at a predetermined location within the fluid flow path and forces predetermined particles in the fluid flow path to the at least one pressure minima.
Barati Farimani, Amir; Gomes, Joseph; Pande, Vijay
2017-11-01
We have developed a new data-driven model paradigm for the rapid inference and solution of the constitutive equations of fluid mechanic by deep learning models. Using generative adversarial networks (GAN), we train models for the direct generation of solutions to steady state heat conduction and incompressible fluid flow without knowledge of the underlying governing equations. Rather than using artificial neural networks to approximate the solution of the constitutive equations, GANs can directly generate the solutions to these equations conditional upon an arbitrary set of boundary conditions. Both models predict temperature, velocity and pressure fields with great test accuracy (>99.5%). The application of our framework for inferring and generating the solutions of partial differential equations can be applied to any physical phenomena and can be used to learn directly from experiments where the underlying physical model is complex or unknown. We also have shown that our framework can be used to couple multiple physics simultaneously, making it amenable to tackle multi-physics problems.
Fay, James A.; Sonwalkar, Nishikant
1996-05-01
This CD-ROM is designed to accompany James Fay's Introduction to Fluid Mechanics. An enhanced hypermedia version of the textbook, it offers a number of ways to explore the fluid mechanics domain. These include a complete hypertext version of the original book, physical-experiment video clips, excerpts from external references, audio annotations, colored graphics, review questions, and progressive hints for solving problems. Throughout, the authors provide expert guidance in navigating the typed links so that students do not get lost in the learning process. System requirements: Macintosh with 68030 or greater processor and with at least 16 Mb of RAM. Operating System 6.0.4 or later for 680x0 processor and System 7.1.2 or later for Power-PC. CD-ROM drive with 256- color capability. Preferred display 14 inches or above (SuperVGA with 1 megabyte of VRAM). Additional system font software: Computer Modern postscript fonts (CM/PS Screen Fonts, CMBSY10, and CMTT10) and Adobe Type Manager (ATM 3.0 or later). James A. Fay is Professor Emeritus and Senior Lecturer in the Department of Mechanical Engineering at MIT.
Grimshaw, RHJ
2007-01-01
After the initial observation by John Scott Russell of a solitary wave in a canal, his insightful laboratory experiments and the subsequent theoretical work of Boussinesq, Rayleigh and Korteweg and de Vries, interest in solitary waves in fluids lapsed until the mid 1960's with the seminal paper of Zabusky and Kruskal describing the discovery of the soliton. This was followed by the rapid development of the theory of solitons and integrable systems. At the same time came the realization that solitary waves occur naturally in many physical systems, and play a fundamental role in many circumstances. The aim of this text is to describe the role that soliton theory plays in fluids in several contexts. After an historical introduction, the book is divided five chapters covering the basic theory of the Korteweg-de Vries equation, and the subsequent application to free-surface solitary waves in water to internal solitary waves in the coastal ocean and the atmospheric boundary layer, solitary waves in rotating flows, ...
Fluid mechanics fundamentals and applications
Cengel, Yunus
2013-01-01
Cengel and Cimbala's Fluid Mechanics Fundamentals and Applications, communicates directly with tomorrow's engineers in a simple yet precise manner. The text covers the basic principles and equations of fluid mechanics in the context of numerous and diverse real-world engineering examples. The text helps students develop an intuitive understanding of fluid mechanics by emphasizing the physics, using figures, numerous photographs and visual aids to reinforce the physics. The highly visual approach enhances the learning of Fluid mechanics by students. This text distinguishes itself from others by the way the material is presented - in a progressive order from simple to more difficult, building each chapter upon foundations laid down in previous chapters. In this way, even the traditionally challenging aspects of fluid mechanics can be learned effectively. McGraw-Hill is also proud to offer ConnectPlus powered by Maple with the third edition of Cengel/Cimbabla, Fluid Mechanics. This innovative and powerful new sy...
Ecotoxicological testing of performance fluids
International Nuclear Information System (INIS)
Kallqvist, T.
1990-05-01
The report deals with a project comprising the testing of drilling fluids concerning ecotoxicology, biological degradation, and toxicity. Two types of drilling fluids were tested for toxic effects on marine algae and biological degradability. A fluid based on mineral oil was readily degradable (98% DOC removal in 28 days) while an ether based oil degraded more slowly (56% DOC removal in 28 days). The toxicity of both fluids was tested after emulsification of the oils in water and separating the oil and water phase after equilibration. The EC 50 values obtained with this approach were 8.15 g/l for the oil based fluid and 116 g/l for the ether fluid. 9 figs., 8 tabs
Fluids in crustal deformation: Fluid flow, fluid-rock interactions, rheology, melting and resources
Lacombe, Olivier; Rolland, Yann
2016-11-01
Fluids exert a first-order control on the structural, petrological and rheological evolution of the continental crust. Fluids interact with rocks from the earliest stages of sedimentation and diagenesis in basins until these rocks are deformed and/or buried and metamorphosed in orogens, then possibly exhumed. Fluid-rock interactions lead to the evolution of rock physical properties and rock strength. Fractures and faults are preferred pathways for fluids, and in turn physical and chemical interactions between fluid flow and tectonic structures, such as fault zones, strongly influence the mechanical behaviour of the crust at different space and time scales. Fluid (over)pressure is associated with a variety of geological phenomena, such as seismic cycle in various P-T conditions, hydrofracturing (including formation of sub-horizontal, bedding-parallel veins), fault (re)activation or gravitational sliding of rocks, among others. Fluid (over)pressure is a governing factor for the evolution of permeability and porosity of rocks and controls the generation, maturation and migration of economic fluids like hydrocarbons or ore forming hydrothermal fluids, and is therefore a key parameter in reservoir studies and basin modeling. Fluids may also help the crust partially melt, and in turn the resulting melt may dramatically change the rheology of the crust.
Supercritical fluids processing: emerging opportunities
International Nuclear Information System (INIS)
Kovaly, K.A.
1985-01-01
This publication on the emerging opportunities of supercritical fluids processing reveals the latest research findings and development trends in this field. These findings and development trends are highlighted, and the results of applications of technology to the business of supercritical fluids are reported. Applications of supercritical fluids to chemical intermediates, environmental applications, chemical reactions, food and biochemistry processing, and fuels processing are discussed in some detail
Palazzi, Elisa; Fraedrich, Klaus
2016-01-01
This volume provides an overview of the fluid aspects of the climate system, focusing on basic aspects as well as recent research developments. It will bring together contributions from diverse fields of the physical, mathematical and engineering sciences. The volume will be useful to doctorate students, postdocs and researchers working on different aspects of atmospheric, oceanic and environmental fluid dynamics. It will also be of interest to researchers interested in quantitatively understanding how fluid dynamics can be applied to the climate system, and to climate scientists willing to gain a deeper insight into the fluid mechanics underlying climate processes.
CISM Course on Rotating Fluids
1992-01-01
The volume presents a comprehensive overview of rotation effects on fluid behavior, emphasizing non-linear processes. The subject is introduced by giving a range of examples of rotating fluids encountered in geophysics and engineering. This is then followed by a discussion of the relevant scales and parameters of rotating flow, and an introduction to geostrophic balance and vorticity concepts. There are few books on rotating fluids and this volume is, therefore, a welcome addition. It is the first volume which contains a unified view of turbulence in rotating fluids, instability and vortex dynamics. Some aspects of wave motions covered here are not found elsewhere.
Cerebral spinal fluid (CSF) collection
... Ventricular puncture; Lumbar puncture; Cisternal puncture; Cerebrospinal fluid culture ... the meaning of your specific test results. The examples above show the common measurements for results for ...
Cerebrospinal fluid cisternography
International Nuclear Information System (INIS)
Sandler, M.P.; Price, A.C.; Partain, C.L.; James, A.E.; Runge, V.M.
1988-01-01
The evaluation of CSF dynamics has been discussed utilizing nuclear medicine, computed tomography, and magnetic resonance imaging. Cerebrospinal fluid leaks are readily diagnosed by both CT and nuclear scintigraphy. The major advantage of CT is the exact anatomic localization of the site of CSF leakage. Contrast toxicity, as well as complex and costly technology, often limit the wide applicability of CT in the diagnosis of CSF leaks. Nuclear scintigraphy, on the other hand, offers nonexact localization of CSF leaks, but is often more readily available than Ct. Magnetic resonance resolution is presently insufficient for diagnosis of CSF leaks. The anatomic diagnosis of hydrocephalus is more readily established with CT and MRI as compared to nuclear scintigraphy. However, none of the imaging modalities discussed are clearly superior in differentiating communicating from obstructive hydrocephalus. Nuclear scintigraphy remains the imaging modality of choice in the quantitative evaluation of CSF shunts and their patency
International Nuclear Information System (INIS)
Salesi, G.
1995-07-01
Starting from the Pauli current the decomposition of the non-relativistic local velocity has been obtained in two parts (in the ordinary tensorial language): one parallel and the other orthogonal to the impulse. The former is recognized to be the classical part, that is, the center-of-mass (CM) velocity, and the latter the quantum one, that is, the velocity of the motion in the CM frame (namely, the internal spin motion or Zitterbewegung). Inserting this complete, composite expression of the velocity into the kinetic energy term of the classical non-relativistic (i.e. Newtonian) Lagrangian, the author straightforwardly get the appearance of the so called quantum potential associates as it is known, to the Madelung fluid. In such a way, the quantum mechanical behaviour of particles appears to be strictly correlated to the existence of spin and Zitterbewegung
Improved Fluid Perturbation Theory: Equation of state for Fluid Xenon
Li, Qiong; Liu, Hai-Feng; Zhang, Gong-Mu; Zhao, Yan-Hong; Tian, Ming-Feng; Song, Hai-Feng
2016-01-01
The traditional fluid perturbation theory is improved by taking electronic excitations and ionizations into account, in the framework of average ion spheres. It is applied to calculate the equation of state for fluid Xenon, which turns out in good agreement with the available shock data.
Editorial Special Issue on Fluid Mechanics and Fluid Power (FMFP ...
Indian Academy of Sciences (India)
a shark is more efficient than a propeller; the notoriously complicated and nonlinear Navier–. Stokes equations governing fluid motion provide fertile ground for research to both applied and pure mathematicians. There is the phenomenon of turbulence in fluid flows. A statement in 1932, attributed to Horace Lamb, author of ...
statistical fluid theory for associating fluids containing alternating ...
Indian Academy of Sciences (India)
Statistical associating fluid theory of homonuclear dimerized chain fluids and homonuclear ... The proposed models account for the appropriate .... where gHNM(1,1) is the expression for the contact value of the correlation func- tion of two ...
Thermophysical properties of supercritical fluids and fluid mixtures
International Nuclear Information System (INIS)
Sengers, J.V.
1989-08-01
The purpose of the research is to extend the theory of critical phenomena in fluids and fluid mixtures to obtain scientifically based equations that include the crossover from the asymptotic singular behavior of the thermophysical properties close to the critical point to the regular behavior of these properties far away from the critical point
Fluid Creep and Over-resuscitation.
Saffle, Jeffrey R
2016-10-01
Fluid creep is the term applied to a burn resuscitation, which requires more fluid than predicted by standard formulas. Fluid creep is common today and is linked to several serious edema-related complications. Increased fluid requirements may accompany the appropriate resuscitation of massive injuries but dangerous fluid creep is also caused by overly permissive fluid infusion and the lack of colloid supplementation. Several strategies for recognizing and treating fluid creep are presented. Copyright © 2016 Elsevier Inc. All rights reserved.
Materials processing using supercritical fluids
Directory of Open Access Journals (Sweden)
Orlović Aleksandar M.
2005-01-01
Full Text Available One of the most interesting areas of supercritical fluids applications is the processing of novel materials. These new materials are designed to meet specific requirements and to make possible new applications in Pharmaceuticals design, heterogeneous catalysis, micro- and nano-particles with unique structures, special insulating materials, super capacitors and other special technical materials. Two distinct possibilities to apply supercritical fluids in processing of materials: synthesis of materials in supercritical fluid environment and/or further processing of already obtained materials with the help of supercritical fluids. By adjusting synthesis parameters the properties of supercritical fluids can be significantly altered which further results in the materials with different structures. Unique materials can be also obtained by conducting synthesis in quite specific environments like reversed micelles. This paper is mainly devoted to processing of previously synthesized materials which are further processed using supercritical fluids. Several new methods have been developed to produce micro- and nano-particles with the use of supercritical fluids. The following methods: rapid expansion of supercritical solutions (RESS supercritical anti-solvent (SAS, materials synthesis under supercritical conditions and encapsulation and coating using supercritical fluids were recently developed.
Fluid simulation for computer graphics
Bridson, Robert
2008-01-01
Animating fluids like water, smoke, and fire using physics-based simulation is increasingly important in visual effects, in particular in movies, like The Day After Tomorrow, and in computer games. This book provides a practical introduction to fluid simulation for graphics. The focus is on animating fully three-dimensional incompressible flow, from understanding the math and the algorithms to the actual implementation.
Fluid jet electric discharge source
Bender, Howard A [Ripon, CA
2006-04-25
A fluid jet or filament source and a pair of coaxial high voltage electrodes, in combination, comprise an electrical discharge system to produce radiation and, in particular, EUV radiation. The fluid jet source is composed of at least two serially connected reservoirs, a first reservoir into which a fluid, that can be either a liquid or a gas, can be fed at some pressure higher than atmospheric and a second reservoir maintained at a lower pressure than the first. The fluid is allowed to expand through an aperture into a high vacuum region between a pair of coaxial electrodes. This second expansion produces a narrow well-directed fluid jet whose size is dependent on the size and configuration of the apertures and the pressure used in the reservoir. At some time during the flow of the fluid filament, a high voltage pulse is applied to the electrodes to excite the fluid to form a plasma which provides the desired radiation; the wavelength of the radiation being determined by the composition of the fluid.
Introduction to mathematical fluid dynamics
Meyer, Richard E
2010-01-01
An introduction to the behavior of liquids and gases, this volume provides excellent coverage of kinematics, momentum principle, Newtonian fluid, rotating fluids, compressibility, and more. It is geared toward advanced undergraduate and graduate students of mathematics and general science, and it requires a background in calculus and vector analysis. 1971 edition.
Supercritical fluids in ionic liquids
Kroon, M.C.; Peters, C.J.; Plechkova, N.V.; Seddon, K.R.
2014-01-01
Ionic liquids and supercritical fluids are both alternative environmentally benign solvents, but their properties are very different. Ionic liquids are non-volatile but often considered highly polar compounds, whereas supercritical fluids are non-polar but highly volatile compounds. The combination
Fluid diversion in oil recovery
International Nuclear Information System (INIS)
Nimir, Hassan B.
1999-01-01
In any oil recovery process, large scale heterogeneities, such as fractures, channels, or high-permeability streaks, can cause early break through of injected fluid which will reduce oil recovery efficiency. In waterflooding, enhanced oil recovery, and acidizing operations, this problem is particularly acute because of the cost of the injected fluid. On the other hand coping with excess water production is always a challenging task for field operators. The cost of handling and disposing produced water can significantly shorten the economic production life of an oil well. The hydrostatic pressure created by high fluid levels in a well (water coning) is also detrimental to oil production. In this paper, the concept of fluid diversion is explained. Different methods that are suggested to divert the fluid into the oil-bearing-zones are briefly discussed, to show their advantages and disadvantages. Methods of reducing water production in production well are also discussed. (Author)
Revisiting the Landau fluid closure.
Hunana, P.; Zank, G. P.; Webb, G. M.; Adhikari, L.
2017-12-01
Advanced fluid models that are much closer to the full kinetic description than the usual magnetohydrodynamic description are a very useful tool for studying astrophysical plasmas and for interpreting solar wind observational data. The development of advanced fluid models that contain certain kinetic effects is complicated and has attracted much attention over the past years. Here we focus on fluid models that incorporate the simplest possible forms of Landau damping, derived from linear kinetic theory expanded about a leading-order (gyrotropic) bi-Maxwellian distribution function f_0, under the approximation that the perturbed distribution function f_1 is gyrotropic as well. Specifically, we focus on various Pade approximants to the usual plasma response function (and to the plasma dispersion function) and examine possibilities that lead to a closure of the linear kinetic hierarchy of fluid moments. We present re-examination of the simplest Landau fluid closures.
Fluid migration studies in salt
International Nuclear Information System (INIS)
Shefelbine, H.C.; Raines, G.E.
1980-01-01
This discussion will be limited to the migration of water trapped in the rock salt under the influence of the heat field produced by nuclear waste. This is of concern because hypotheticl scenarios have been advanced in which this fluid movement allows radionuclides to escape to the biosphere. While portions of these scenarios are supported by observation, none of the complete scenarios has been demonstrated. The objectives of the present fluid migration studies are two-fold: 1. determine the character of the trapped fluid in terms of quantity, habitat and chemical constituents; and 2. define the mechanisms that cause the fluid to migrate toward heat sources. Based on the observations to date, fluid migration will not have a major impact on repository integrity. However, the above objectives will be pursued until the impacts, if any, can be quantified
Performance Testing of Cutting Fluids
DEFF Research Database (Denmark)
Belluco, Walter
The importance of cutting fluid performance testing has increased with documentation requirements of new cutting fluid formulations based on more sustainable products, as well as cutting with minimum quantity of lubrication and dry cutting. Two sub-problems have to be solved: i) which machining...... tests feature repeatability, reproducibility and sensitivity to cutting fluids, and ii) to what extent results of one test ensure relevance to a wider set of machining situations. The present work is aimed at assessing the range of validity of the different testing methods, investigating correlation...... within the whole range of operations, materials, cutting fluids, operating conditions, etc. Cutting fluid performance was evaluated in turning, drilling, reaming and tapping, and with respect to tool life, cutting forces, chip formation and product quality (dimensional accuracy and surface integrity...
Heating production fluids in a wellbore
Orrego, Yamila; Jankowski, Todd A.
2016-07-12
A method for heating a production fluid in a wellbore. The method can include heating, using a packer fluid, a working fluid flowing through a first medium disposed in a first section of the wellbore, where the first medium transfers heat from the packer fluid to the working fluid. The method can also include circulating the working fluid into a second section of the wellbore through a second medium, where the second medium transfers heat from the working fluid to the production fluid. The method can further include returning the working fluid to the first section of the wellbore through the first medium.
Energy Technology Data Exchange (ETDEWEB)
Michael C. Adams; Greg Nash
2004-03-01
Geothermal water must be injected back into the reservoir after it has been used for power production. Injection is critical in maximizing the power production and lifetime of the reservoir. To use injectate effectively the direction and velocity of the injected water must be known or inferred. This information can be obtained by using chemical tracers to track the subsurface flow paths of the injected fluid. Tracers are chemical compounds that are added to the water as it is injected back into the reservoir. The hot production water is monitored for the presence of this tracer using the most sensitive analytic methods that are economically feasible. The amount and concentration pattern of the tracer revealed by this monitoring can be used to evaluate how effective the injection strategy is. However, the tracers must have properties that suite the environment that they will be used in. This requires careful consideration and testing of the tracer properties. In previous and parallel investigations we have developed tracers that are suitable from tracing liquid water. In this investigation, we developed tracers that can be used for steam and mixed water/steam environments. This work will improve the efficiency of injection management in geothermal fields, lowering the cost of energy production and increasing the power output of these systems.
Energy Technology Data Exchange (ETDEWEB)
Kajdas, C.; Dominiak, M.; Kozinski, R.; Misterkiewicz, B.; Polowniak, J.; Szczepaniak, S.
1982-06-30
The cutting fluid (SOZh) contains 0.5 to 10 percent vegetable or animal fats, selectively sulfurized in the presence of a catalyst (Kt): 0.1 to 10 percent chlorinated C2O to C3O paraffins, which contain 10 to 50 percent Chlorine in a molecule, and 0.001 to 0.5 percent dialkyldithiocarbamic or alkylen-bis-(dithiocarbamic) acids or their salts or derivatives of the form (R(R')NC(S)SRn'', (CH2)n(NHC(S)S)2R'' or R(R')NC(S)SnC(S)(R)R', where R and R' are alkyl or cycloalkyl of the C1 to C6 fractions, R'' is Hydrogen, a metal, or aliphatic or heterocyclic amine, n = 2 to 6 and 0.001 to 0.3 percent of heterocyclic mercaptanes or disulfides of the cited formula, where A is Nitrogen or Sulfur, and up to 100 percent petroleum oil with a kinematic viscosity of 5 to 50 square millimeters per second at 323K.
Multidomain multiphase fluid mechanics
International Nuclear Information System (INIS)
Sha, W.T.; Soo, S.L.
1976-10-01
A set of multiphase field equations--conversion of mass, momentum and energy--based on multiphase mechanics is developed. Multiphase mechanics applies to mixtures of phases which are separated by interfaces and are mutually exclusive. Based on the multiphase mechanics formulation, additional terms appear in the field equations when the physical size of the dispersed phase (bubble or droplet) is many times larger than the inter-molecular spacing. These terms are the inertial coupling due to virtual mass and the additional viscous coupling due to unsteadiness of the flow field. The multiphase formulation given here takes into account the discreteness of particles of dispersed phases and, at the same time, the necessity of the distributive representation of field variables via space-time averaging when handling a large number of particles. The provision for multidomain transition further permits us to treat dispersed phases which are large compared to the characteristic dimension of the flow system via interdomain relations. The multidomain multiphase approach provides a framework for us to model the various flow regimes. Because some of the transport parameters associated with the system equations are not well known at the present time, an idealized two-domain two-phase solution approach is proposed as a first step. Finally, comparisons are made between the field equations formulated based on the multidomain-multiphase fluid mechanics and the pertinent existing models, and their relative significances are discussed. The desirability of consistent approximation and simplifications possible for dilute suspensions are discussed
Computational fluid dynamic applications
Energy Technology Data Exchange (ETDEWEB)
Chang, S.-L.; Lottes, S. A.; Zhou, C. Q.
2000-04-03
The rapid advancement of computational capability including speed and memory size has prompted the wide use of computational fluid dynamics (CFD) codes to simulate complex flow systems. CFD simulations are used to study the operating problems encountered in system, to evaluate the impacts of operation/design parameters on the performance of a system, and to investigate novel design concepts. CFD codes are generally developed based on the conservation laws of mass, momentum, and energy that govern the characteristics of a flow. The governing equations are simplified and discretized for a selected computational grid system. Numerical methods are selected to simplify and calculate approximate flow properties. For turbulent, reacting, and multiphase flow systems the complex processes relating to these aspects of the flow, i.e., turbulent diffusion, combustion kinetics, interfacial drag and heat and mass transfer, etc., are described in mathematical models, based on a combination of fundamental physics and empirical data, that are incorporated into the code. CFD simulation has been applied to a large variety of practical and industrial scale flow systems.
Stick-Slip Motion of Moving Contact Line on Chemically Patterned Surfaces
Wu, Congmin; Lei, Siulong; Qian, Tiezheng; Wang, Xiaoping
2009-01-01
Based on our continuum hydrodynamic model for immiscible two-phase flows at solid surfaces, the stick-slip motion has been predicted for moving contact line at chemically patterned surfaces [Wang et al., J. Fluid Mech., 605 (2008), pp. 59-78]. In this paper we show that the continuum predictions can be quantitatively verified by molecular dynamics (MD) simulations. Our MD simulations are carried out for two immiscible Lennard-Jones fluids confined by two planar solid walls in Poiseuille flow geometry. In particular, one solid surface is chemically patterned with alternating stripes. For comparison, the continuum model is numerically solved using material parameters directly measured in MD simulations. From oscillatory fluid-fluid interface to intermittent stick-slip motion of moving contact line, we have quantitative agreement between the continuum and MD results. This agreement is attributed to the accurate description down to molecular scale by the generalized Navier boundary condition in our continuum model. Numerical results are also presented for the relaxational dynamics of fluid-fluid interface, in agreement with a theoretical analysis based on the Onsager principle of minimum energy dissipation. © 2010 Global-Science Press.
Noncommutative geometry and fluid dynamics
International Nuclear Information System (INIS)
Das, Praloy; Ghosh, Subir
2016-01-01
In the present paper we have developed a Non-Commutative (NC) generalization of perfect fluid model from first principles, in a Hamiltonian framework. The noncommutativity is introduced at the Lagrangian (particle) coordinate space brackets and the induced NC fluid bracket algebra for the Eulerian (fluid) field variables is derived. Together with a Hamiltonian this NC algebra generates the generalized fluid dynamics that satisfies exact local conservation laws for mass and energy, thereby maintaining mass and energy conservation. However, nontrivial NC correction terms appear in the charge and energy fluxes. Other non-relativistic spacetime symmetries of the NC fluid are also discussed in detail. This constitutes the study of kinematics and dynamics of NC fluid. In the second part we construct an extension of the Friedmann-Robertson-Walker (FRW) cosmological model based on the NC fluid dynamics presented here. We outline the way in which NC effects generate cosmological perturbations bringing about anisotropy and inhomogeneity in the model. We also derive a NC extended Friedmann equation. (orig.)
Noncommutative geometry and fluid dynamics
Energy Technology Data Exchange (ETDEWEB)
Das, Praloy; Ghosh, Subir [Indian Statistical Institute, Physics and Applied Mathematics Unit, Kolkata (India)
2016-11-15
In the present paper we have developed a Non-Commutative (NC) generalization of perfect fluid model from first principles, in a Hamiltonian framework. The noncommutativity is introduced at the Lagrangian (particle) coordinate space brackets and the induced NC fluid bracket algebra for the Eulerian (fluid) field variables is derived. Together with a Hamiltonian this NC algebra generates the generalized fluid dynamics that satisfies exact local conservation laws for mass and energy, thereby maintaining mass and energy conservation. However, nontrivial NC correction terms appear in the charge and energy fluxes. Other non-relativistic spacetime symmetries of the NC fluid are also discussed in detail. This constitutes the study of kinematics and dynamics of NC fluid. In the second part we construct an extension of the Friedmann-Robertson-Walker (FRW) cosmological model based on the NC fluid dynamics presented here. We outline the way in which NC effects generate cosmological perturbations bringing about anisotropy and inhomogeneity in the model. We also derive a NC extended Friedmann equation. (orig.)
Quantum field theory of fluids.
Gripaios, Ben; Sutherland, Dave
2015-02-20
The quantum theory of fields is largely based on studying perturbations around noninteracting, or free, field theories, which correspond to a collection of quantum-mechanical harmonic oscillators. The quantum theory of an ordinary fluid is "freer", in the sense that the noninteracting theory also contains an infinite collection of quantum-mechanical free particles, corresponding to vortex modes. By computing a variety of correlation functions at tree and loop level, we give evidence that a quantum perfect fluid can be consistently formulated as a low-energy, effective field theory. We speculate that the quantum behavior is radically different from both classical fluids and quantum fields.
Wave Interactions and Fluid Flows
Craik, Alex D. D.
1988-07-01
This up-to-date and comprehensive account of theory and experiment on wave-interaction phenomena covers fluids both at rest and in their shear flows. It includes, on the one hand, water waves, internal waves, and their evolution, interaction, and associated wave-driven means flow and, on the other hand, phenomena on nonlinear hydrodynamic stability, especially those leading to the onset of turbulence. This study provide a particularly valuable bridge between these two similar, yet different, classes of phenomena. It will be of value to oceanographers, meteorologists, and those working in fluid mechanics, atmospheric and planetary physics, plasma physics, aeronautics, and geophysical and astrophysical fluid dynamics.
Fluid intelligence: A brief history.
Kent, Phillip
2017-01-01
The concept of fluid and crystallized intelligence was introduced to the psychological community approximately 75 years ago by Raymond B. Cattell, and it continues to be an area of active research and controversy. The purpose of this paper is to provide a brief overview of the origin of the concept, early efforts to define intelligence and uses of intelligence tests to address pressing social issues, and the ongoing controversies associated with fluid intelligence and the structure of intelligence. The putative neuropsychological underpinnings and neurological substrates of fluid intelligence are discussed.
Advances in Environmental Fluid Mechanics
Mihailovic, Dragutin T
2010-01-01
Environmental fluid mechanics (EFM) is the scientific study of transport, dispersion and transformation processes in natural fluid flows on our planet Earth, from the microscale to the planetary scale. This book brings together scientists and engineers working in research institutions, universities and academia, who engage in the study of theoretical, modeling, measuring and software aspects in environmental fluid mechanics. It provides a forum for the participants, and exchanges new ideas and expertise through the presentations of up-to-date and recent overall achievements in this field.
Molecular thermodynamics of nonideal fluids
Lee, Lloyd L
2013-01-01
Molecular Thermodynamics of Nonideal Fluids serves as an introductory presentation for engineers to the concepts and principles behind and the advances in molecular thermodynamics of nonideal fluids. The book covers related topics such as the laws of thermodynamics; entropy; its ensembles; the different properties of the ideal gas; and the structure of liquids. Also covered in the book are topics such as integral equation theories; theories for polar fluids; solution thermodynamics; and molecular dynamics. The text is recommended for engineers who would like to be familiarized with the concept
Spinning fluids in general relativity
Ray, J. R.; Smalley, L. L.
1982-01-01
General relativity field equations are employed to examine a continuous medium with internal spin. A variational principle formerly applied in the special relativity case is extended to the general relativity case, using a tetrad to express the spin density and the four-velocity of the fluid. An energy-momentum tensor is subsequently defined for a spinning fluid. The equations of motion of the fluid are suggested to be useful in analytical studies of galaxies, for anisotropic Bianchi universes, and for turbulent eddies.
Superconfinement tailors fluid flow at microscales.
Setu, Siti Aminah; Dullens, Roel P A; Herná ndez-Machado, Aurora; Pagonabarraga, Ignacio; Aarts, Dirk G A L; Ledesma-Aguilar, Rodrigo
2015-01-01
Understanding fluid dynamics under extreme confinement, where device and intrinsic fluid length scales become comparable, is essential to successfully develop the coming generations of fluidic devices. Here we report measurements of advancing fluid
Extension of Generalized Fluid System Simulation Program's Fluid Property Database
Patel, Kishan
2011-01-01
This internship focused on the development of additional capabilities for the General Fluid Systems Simulation Program (GFSSP). GFSSP is a thermo-fluid code used to evaluate system performance by a finite volume-based network analysis method. The program was developed primarily to analyze the complex internal flow of propulsion systems and is capable of solving many problems related to thermodynamics and fluid mechanics. GFSSP is integrated with thermodynamic programs that provide fluid properties for sub-cooled, superheated, and saturation states. For fluids that are not included in the thermodynamic property program, look-up property tables can be provided. The look-up property tables of the current release version can only handle sub-cooled and superheated states. The primary purpose of the internship was to extend the look-up tables to handle saturated states. This involves a) generation of a property table using REFPROP, a thermodynamic property program that is widely used, and b) modifications of the Fortran source code to read in an additional property table containing saturation data for both saturated liquid and saturated vapor states. Also, a method was implemented to calculate the thermodynamic properties of user-fluids within the saturation region, given values of pressure and enthalpy. These additions required new code to be written, and older code had to be adjusted to accommodate the new capabilities. Ultimately, the changes will lead to the incorporation of this new capability in future versions of GFSSP. This paper describes the development and validation of the new capability.
Standardization of Thermo-Fluid Modeling in Modelica.Fluid
Energy Technology Data Exchange (ETDEWEB)
Franke, Rudiger; Casella, Francesco; Sielemann, Michael; Proelss, Katrin; Otter, Martin; Wetter, Michael
2009-09-01
This article discusses the Modelica.Fluid library that has been included in the Modelica Standard Library 3.1. Modelica.Fluid provides interfaces and basic components for the device-oriented modeling of onedimensional thermo-fluid flow in networks containing vessels, pipes, fluid machines, valves and fittings. A unique feature of Modelica.Fluid is that the component equations and the media models as well as pressure loss and heat transfer correlations are decoupled from each other. All components are implemented such that they can be used for media from the Modelica.Media library. This means that an incompressible or compressible medium, a single or a multiple substance medium with one or more phases might be used with one and the same model as long as the modeling assumptions made hold. Furthermore, trace substances are supported. Modeling assumptions can be configured globally in an outer System object. This covers in particular the initialization, uni- or bi-directional flow, and dynamic or steady-state formulation of mass, energy, and momentum balance. All assumptions can be locally refined for every component. While Modelica.Fluid contains a reasonable set of component models, the goal of the library is not to provide a comprehensive set of models, but rather to provide interfaces and best practices for the treatment of issues such as connector design and implementation of energy, mass and momentum balances. Applications from various domains are presented.
The Variety of Fluid Dynamics.
Barnes, Francis; And Others
1980-01-01
Discusses three research topics which are concerned with eminently practical problems and deal at the same time with fundamental fluid dynamical problems. These research topics come from the general areas of chemical and biological engineering, geophysics, and pure mathematics. (HM)
Blanks, Robert F.
1979-01-01
A humanistic approach to teaching fluid mechanics is described which minimizes lecturing, increases professor-student interaction, uses group and individual problem solving sessions, and allows for student response. (BB)
Electrokinetic effects and fluid permeability
International Nuclear Information System (INIS)
Berryman, J.G.
2003-01-01
Fluid permeability of porous media depends mainly on connectivity of the pore space and two physical parameters: porosity and a pertinent length-scale parameter. Electrical imaging methods typically establish connectivity and directly measure electrical conductivity, which can then often be related to porosity by Archie's law. When electrical phase measurements are made in addition to the amplitude measurements, information about the pertinent length scale can then be obtained. Since fluid permeability controls the ability to flush unwanted fluid contaminants from the subsurface, inexpensive maps of permeability could improve planning strategies for remediation efforts. Detailed knowledge of fluid permeability is also important for oil field exploitation, where knowledge of permeability distribution in three dimensions is a common requirement for petroleum reservoir simulation and analysis, as well as for estimates on the economics of recovery
Thermodynamic properties of cryogenic fluids
Leachman, Jacob; Lemmon, Eric; Penoncello, Steven
2017-01-01
This update to a classic reference text provides practising engineers and scientists with accurate thermophysical property data for cryogenic fluids. The equations for fifteen important cryogenic fluids are presented in a basic format, accompanied by pressure-enthalpy and temperature-entropy charts and tables of thermodynamic properties. It begins with a chapter introducing the thermodynamic relations and functional forms for equations of state, and goes on to describe the requirements for thermodynamic property formulations, needed for the complete definition of the thermodynamic properties of a fluid. The core of the book comprises extensive data tables and charts for the most commonly-encountered cryogenic fluids. This new edition sees significant updates to the data presented for air, argon, carbon monoxide, deuterium, ethane, helium, hydrogen, krypton, nitrogen and xenon. The book supports and complements NIST’s REFPROP - an interactive database and tool for the calculation of thermodynamic propertie...
Mixed Fluid Conditions: Capillary Phenomena
Santamarina, Carlos; Sun, Zhonghao
2017-01-01
Mixed fluid phenomena in porous media have profound implications on soil-atmosphere interaction, energy geotechnology, environmental engineering and infrastructure design. Surface tension varies with pressure, temperature, solute concentration
Heart failure - fluids and diuretics
... this page: //medlineplus.gov/ency/patientinstructions/000112.htm Heart failure - fluids and diuretics To use the sharing features ... to Expect at Home When you have heart failure, your heart does not pump out enough blood. This causes ...
Growth kinetics in multicomponent fluids
International Nuclear Information System (INIS)
Chen, S.; Lookman, T.
1995-01-01
The hydrodynamic effects on the late-stage kinetics in spinodal decomposition of multicomponent fluids are examined using a lattice Boltzmann scheme with stochastic fluctuations in the fluid and at the interface. In two dimensions, the three- and four-component immiscible fluid mixture (with a 1024 2 lattice) behaves like an off-critical binary fluid with an estimated domain growth of t 0.4 +/= 0.03 rather than t 1/3 as previously estimated, showing the significant influence of hydrodynamics. In three dimensions (with a 256 3 lattice), we estimate the growth as t 0.96 +/= 0.05 for both critical and off-critical quenches, in agreement with phenomenological theory
Mesoscopic model for binary fluids
Echeverria, C.; Tucci, K.; Alvarez-Llamoza, O.; Orozco-Guillén, E. E.; Morales, M.; Cosenza, M. G.
2017-10-01
We propose a model for studying binary fluids based on the mesoscopic molecular simulation technique known as multiparticle collision, where the space and state variables are continuous, and time is discrete. We include a repulsion rule to simulate segregation processes that does not require calculation of the interaction forces between particles, so binary fluids can be described on a mesoscopic scale. The model is conceptually simple and computationally efficient; it maintains Galilean invariance and conserves the mass and energy in the system at the micro- and macro-scale, whereas momentum is conserved globally. For a wide range of temperatures and densities, the model yields results in good agreement with the known properties of binary fluids, such as the density profile, interface width, phase separation, and phase growth. We also apply the model to the study of binary fluids in crowded environments with consistent results.
Inverted emulsion drilling fluid
Energy Technology Data Exchange (ETDEWEB)
Ana, I; Astanei, E; Mireanu, G; Orosz, M; Popescu, F; Vasile, I
1979-07-28
The subject of the invention is the method of obtaining inverted drilling fluid which is required during stripping of a productive bed and ending of a well where difficulties develop during drilling of the argillaceous rock. Example: in a reservoir with capacity 30 m/sup 3/, 10 m/sup 3/ of diesel fuel are added. A total of 1000 kg of emulsifier are added to the diesel fuel consisting of: 85 mass% of a mixture of sodium and potassium salts of fatty acids, residues of fatty acids or naphthene acids with high molecular weight taken in proportion of 10:90; 5 mass% of a mixture of polymers with hydrophilic-hydrophobic properties obtained by mixing 75 mass% of polyethylene oxide with molecular weight 10,000 and 25 mass% of propylene oxide with molecular weight 15,000, and 10 mass% of salt on alkaline earth metal (preferably calcium chloride). The mixture is mixed into complete dissolving. Then 1200 kg of filtering accelerator are added obtained from concentrated sulfuric acid serving for sulfur oxidation, asphalt substance with softening temperature 85-104/sup 0/C and fatty acids C/sub 10/-C/sub 20/ taken in a proportion of 23.70 and 7 mass% The mixture obtained in this manner is neutralized by adding calcium hydroxide and equal quantities of alumina and activated bentonite clay in a concentration of 1-10 mass%, more preferably 5 mass% in relation to the initial mixture. The obtained mass is mixed until complete dispersion, after which 200 kg of organophilic clay are added obtained from bentonite of the type montmorillonite of sodium by processing with derivate obtained from amine of the type of the quaternary base of ammonium salt, and agent of hydrophobization of the type of fatty alcohols, fatty acids, nonion surfactants of the block-polymer type. After complete dispersion of the organophilic clay, 100 kg of stabilizer of emulsion of the surfactant type was added with molecular weight of 250010,000, more preferably 5000, in concentration of 0.1-5.0 mass%, more
Variable flexure-based fluid filter
Brown, Steve B.; Colston, Jr., Billy W.; Marshall, Graham; Wolcott, Duane
2007-03-13
An apparatus and method for filtering particles from a fluid comprises a fluid inlet, a fluid outlet, a variable size passage between the fluid inlet and the fluid outlet, and means for adjusting the size of the variable size passage for filtering the particles from the fluid. An inlet fluid flow stream is introduced to a fixture with a variable size passage. The size of the variable size passage is set so that the fluid passes through the variable size passage but the particles do not pass through the variable size passage.
Cosmology with moving bimetric fluids
Energy Technology Data Exchange (ETDEWEB)
García-García, Carlos; Maroto, Antonio L.; Martín-Moruno, Prado, E-mail: cargar08@ucm.es, E-mail: maroto@ucm.es, E-mail: pradomm@ucm.es [Departamento de Física Teórica I, Universidad Complutense de Madrid, E-28040 Madrid (Spain)
2016-12-01
We study cosmological implications of bigravity and massive gravity solutions with non-simultaneously diagonal metrics by considering the generalized Gordon and Kerr-Schild ansatzes. The scenario that we obtain is equivalent to that of General Relativity with additional non-comoving perfect fluids. We show that the most general ghost-free bimetric theory generates three kinds of effective fluids whose equations of state are fixed by a function of the ansatz. Different choices of such function allow to reproduce the behaviour of different dark fluids. In particular, the Gordon ansatz is suitable for the description of various kinds of slowly-moving fluids, whereas the Kerr-Schild one is shown to describe a null dark energy component. The motion of those dark fluids with respect to the CMB is shown to generate, in turn, a relative motion of baryonic matter with respect to radition which contributes to the CMB anisotropies. CMB dipole observations are able to set stringent limits on the dark sector described by the effective bimetric fluid.
International Nuclear Information System (INIS)
Yilmaz, C.; Akkas, N.
1979-01-01
In previous studies a fluid element is incorporated in the widely used general purpose finite element program SAPIV. This type of problem is of interest in the design of nuclear components involving geometric complexities and nonlinearities. The elasticity matrix of a general-purpose finite element program is modified in such a way that it becomes possible to idealize fluid as a structural finite element with zero shear modulus and a given bulk modules. Using the modified version of SAPIV, several solid-fluid interactions problems are solved. The numerical solutions are compared with the available analytical solutions. They are shown to be in reasonable aggrement. It is also shown that by solving an exterior-fluid interaction problem, the pressure wave propagation in the acoustic medium can be solved with the same approach. In this study, two of the problem not studied in the previous work will be presented. These problems are namely the effects of the link elements used at solid-fluid interfaces and of the concentrated loads on the response of the fluid medium. Truss elements are used as the link elements. After these investigations, it is decided that general purpose finite element programs with slight modifications can be used in the safety analysis of nuclear reactor plants. By this procedure it is possible to handle two-dimensional plane strain and tridimensional axisymmetric problems of this type. (orig.)
Thermophysical properties of supercritical fluids and fluid mixtures
International Nuclear Information System (INIS)
Sengers, J.V.
1991-07-01
This research is concerned with the development of a quantitative scientific description of the thermodynamic and transport properties of supercritical and subcritical fluids and fluid mixtures. It is known that the thermophysical properties of fluids and fluid mixtures asymptotically close to the critical point satisfy scaling laws with universal critical exponents and universal scaling functions. However, the range of validity of these asymptotic scaling laws is quite small. As a consequence, the impact of the modern theory of critical phenomena on chemical engineering has been limited. On the other hand, an a priori estimate of the range of temperatures and densities, where critical fluctuations become significant, can be made on the basis of the so-called Ginzburg criterion. A recent analysis of this criterion suggests that this range is actually quite large and for a fluid like carbon dioxide can easily extend to 100 degrees or so above the critical temperature. Hence, the use of traditional engineering equations like cubic equations is not scientifically justified in a very wide range of temperatures and densities around the critical point. We have therefore embarked on a scientific approach to deal with the global effects of critical fluctuations on the thermophysical properties of fluids and fluid mixtures. For this purpose it is not sufficient to consider the asymptotic critical fluctuations but we need to deal also with the nonasymptotic critical fluctuations. The goal is to develop scientifically based questions that account for the crossover of the thermophysical properties from their asymptotic singular behavior in the near vicinity of the critical point to their regular behavior very far away from the critical point
Insertable fluid flow passage bridgepiece and method
Jones, Daniel O.
2000-01-01
A fluid flow passage bridgepiece for insertion into an open-face fluid flow channel of a fluid flow plate is provided. The bridgepiece provides a sealed passage from a columnar fluid flow manifold to the flow channel, thereby preventing undesirable leakage into and out of the columnar fluid flow manifold. When deployed in the various fluid flow plates that are used in a Proton Exchange Membrane (PEM) fuel cell, bridgepieces of this invention prevent mixing of reactant gases, leakage of coolant or humidification water, and occlusion of the fluid flow channel by gasket material. The invention also provides a fluid flow plate assembly including an insertable bridgepiece, a fluid flow plate adapted for use with an insertable bridgepiece, and a method of manufacturing a fluid flow plate with an insertable fluid flow passage bridgepiece.
Turbine lubrication fluid varnish mitigation
Energy Technology Data Exchange (ETDEWEB)
Farooq, Khalid [Pall Corporation, Port Washington, NY (United States)
2010-04-15
Varnish deposits on internal surfaces in turbine lube systems result in a number of adverse operational issues, especially the restriction and sticking of the moving parts of servo- or directional control valves, resulting in their malfunction. The lubrication fluid has limited solvency for the varnish-forming material, hence a typical turbine will have the majority of this material as deposits and a relatively small portion as suspension in the fluid phase, in quasi-equilibrium with the deposits. The lube system needs to be cleaned by removing the suspended varnish-forming material from the fluid phase, which allows the deposits to re-entrain into the fluid phase, until the majority of the transferable deposits are removed and the fluid carries no significant amount of the material to have any adverse effect. The methods used for the removal of varnish from turbine lube systems include chemical cleaning/flushing, electrostatic charge induced agglomeration/retention, and the adsorption of the varnish suspended in the oil on an adsorbent medium. The paper discusses an absorption-based removal method that utilizes a fibrous medium that has pronounced affinity for the removal and retention of the varnish-forming material from the fluid as well as the deposits from surfaces that are in quasi-equilibrium with the varnish precursors in the fluid. The filtration medium is a composite, made with cellulose bonded by specially formulated, temperature-cured resins. The absorptive medium exhibits high structural and chemical integrity and has been thoroughly tested on operating turbines, showing reduction in varnish levels from the critical range to below normal range in a relatively short time. The experience with the utilization of the absorptive medium in laboratory tests and in two operating turbines is presented. (orig.)
Fluid Mechanics An Introduction to the Theory of Fluid Flows
Durst, Franz
2008-01-01
Advancements of fluid flow measuring techniques and of computational methods have led to new ways to treat laminar and turbulent flows. These methods are extensively used these days in research and engineering practise. This also requires new ways to teach the subject to students at higher educational institutions in an introductory manner. The book provides the knowledge to students in engineering and natural science needed to enter fluid mechanics applications in various fields. Analytical treatments are provided, based on the Navier-Stokes equations. Introductions are also given into numerical and experimental methods applied to flows. The main benefit the reader will derive from the book is a sound introduction into all aspects of fluid mechanics covering all relevant subfields.
Fluid Behavior and Fluid-Solid Interactions in Nanoporous Media
Xu, H.
2015-12-01
Although shale oil/gas production in the US has increased exponentially, the low energy recovery is a daunting problem needed to be solved for its sustainability and continued growth, especially in light of the recent oil/gas price decline. This is apparently related to the small porosity (a few to a few hundred nm) and low permeability (10-16-10-20 m2) of tight shale formations. The fundamental question lies in the anomalous behavior of fluids in nanopores due to confinement effects, which, however, remains poorly understood. In this study, we combined experimental characterization and observations, particularly using small-angle neutron scattering (SANS), with pore-scale modeling using lattice Boltzmann method (LBM), to examine the fluid behavior and fluid-solid interactions in nanopores at reservoir conditions. Experimentally, we characterized the compositions and microstructures of a shale sample from Wolfcamp, Texas, using a variety of analytical techniques. Our analyses reveal that the shale sample is made of organic-matter (OM)-lean and OM-rich layers that exhibit different chemical and mineral compositions, and microstructural characteristics. Using the hydrostatic pressure system and gas-mixing setup we developed, in-situ SANS measurements were conducted at pressures up to 20 kpsi on shale samples imbibed with water or water-methane solutions. The obtained results indicate that capillary effect plays a significant role in fluid-nanopore interactions and the associated changes in nanopore structures vary with pore size and pressure. Computationally, we performed LBM modeling to simulate the flow behavior of methane in kerogen nanoporous structure. The correction factor, which is the ratio of apparent permeability to intrinsic permeability, was calculated. Our results show that the correction factor is always greater than one (non-continuum/non-Darcy effects) and increases with decreasing nanopore size, intrinsic permeability and pressure. Hence, the
Pitch-catch only ultrasonic fluid densitometer
Greenwood, M.S.; Harris, R.V.
1999-03-23
The present invention is an ultrasonic fluid densitometer that uses a material wedge and pitch-catch only ultrasonic transducers for transmitting and receiving ultrasonic signals internally reflected within the material wedge. Density of a fluid is determined by immersing the wedge into the fluid and measuring reflection of ultrasound at the wedge-fluid interface. 6 figs.
Monolayer Adsorption of Ar and Kr on Graphite: Theoretical Isotherms and Spreading Pressures
Mulero; Cuadros
1997-02-01
The validity of analytical equations for two-dimensional fluids in the prediction of monolayer adsorption isotherms and spreading pressures of rare gases on graphite is analyzed. The statistical mechanical theory of Steele is used to relate the properties of the adsorbed and two-dimensional fluids. In such theory the model of graphite is a perfectly flat surface, which means that only the first order contribution of the fluid-solid interactions are taken into account. Two analytical equations for two-dimensional Lennard-Jones fluids are used: one proposed by Reddy-O'Shea, based in the fit on pressure and potential energy computer simulated results, and other proposed by Cuadros-Mulero, based in the fit of the Helmholtz free energy calculated from computer simulated results of the radial distribution function. The theoretical results are compared with experimental results of Constabaris et al. (J. Chem. Phys. 37, 915 (1962)) for Ar and of Putnam and Fort (J. Phys. Chem. 79, 459 (1975)) for Kr. Good agreement is found using both equations in both cases.
Condensation and evaporation transitions in deep capillary grooves.
Malijevský, Alexandr; Parry, Andrew O
2014-09-03
We study the order of capillary condensation and evaporation transitions of a simple fluid adsorbed in a deep capillary groove using a fundamental measure density functional theory (DFT). The walls of the capillary interact with the fluid particles via long-ranged, dispersion, forces while the fluid-fluid interaction is modelled as a truncated Lennard-Jones-like potential. We find that below the wetting temperature Tw condensation is first-order and evaporation is continuous with the metastability of the condensation being well described by the complementary Kelvin equation. In contrast above Tw both phase transitions are continuous and their critical singularities are determined. In addition we show that for the evaporation transition above Tw there is an elegant mapping, or covariance, with the complete wetting transition occurring at a planar wall. Our numerical DFT studies are complemented by analytical slab model calculations which explain how the asymmetry between condensation and evaporation arises out of the combination of long-ranged forces and substrate geometry.
Fluid observers and tilting cosmology
International Nuclear Information System (INIS)
Coley, A A; Hervik, S; Lim, W C
2006-01-01
We study perfect fluid cosmological models with a constant equation of state parameter γ in which there are two naturally defined timelike congruences, a geometrically defined geodesic congruence and a non-geodesic fluid congruence. We establish an appropriate set of boost formulae relating the physical variables, and consequently the observed quantities, in the two frames. We study expanding spatially homogeneous tilted perfect fluid models, with an emphasis on future evolution with extreme tilt. We show that for ultra-radiative equations of state (i.e. γ > 4/3), generically the tilt becomes extreme at late times and the fluid observers will reach infinite expansion within a finite proper time and experience a singularity similar to that of the big rip. In addition, we show that for sub-radiative equations of state (i.e. γ < 4/3), the tilt can become extreme at late times and give rise to an effective quintessential equation of state. To establish the connection with phantom cosmology and quintessence, we calculate the effective equation of state in the models under consideration and we determine the future asymptotic behaviour of the tilting models in the fluid frame variables using the boost formulae. We also discuss spatially inhomogeneous models and tilting spatially homogeneous models with a cosmological constant
Anthropometric changes and fluid shifts
Thornton, W. E.; Hoffler, G. W.; Rummel, J. A.
1974-01-01
Several observations of body size, shape, posture, and configuration were made to document changes resulting from direct effects of weightlessness during the Skylab 4 mission. After the crewmen were placed in orbit, a number of anatomical and anthropometric changes occurred including a straightening of the thoracolumbar spine, a general decrease in truncal girth, and an increase in height. By the time of the earliest in-flight measurement on mission day 3, all crewmen had lost more than two liters of extravascular fluid from the calf and thigh. The puffy facies, the bird legs effect, the engorgement of upper body veins, and the reduced volume of lower body veins were all documented with photographs. Center-of-mass measurements confirmed a fluid shift cephalad. This shift remained throughout the mission until recovery, when a sharp reversal occurred; a major portion of the reversal was completed in a few hours. The anatomical changes are of considerable scientific interest and of import to the human factors design engineer, but the shifts of blood and extravascular fluid are of more consequence. It is hypothesized that the driving force for the fluid shift is the intrinsic and unopposed lower limb elasticity that forces venous blood and then other fluid cephalad.
Jollrnal of EAEA, VoL lJ, 1996
African Journals Online (AJOL)
(voltage, current, resistance, inductance, capacitance) variation suitable for the signal conditioning system which may be a combination of a bridge circuit, an amplifier, an oscillator and a filter circuit. Signal conversion (analog to digital or digital to analog cooversion) is needed only when digital techniques are necessary.
CalCOFI Larvae Counts, Scientific Names LJ to MA
National Oceanic and Atmospheric Administration, Department of Commerce — Fish larvae counts and standardized counts for larvae captured in CalCOFI icthyoplankton nets (primarily vertical [Calvet or Pairovet], oblique [bongo or ring nets],...
LJ Best of 2009 Business Books: 32 Titles
Cords, Sarah Statz
2010-01-01
It should come as no surprise that a large share of this year's business books focus squarely on the 2008-09 financial crisis and security-backed mortgage implosion. Investing books followed the trend as either alarmist titles advocating selling stocks, or books urging readers to take advantage of this time to buy undervalued investments. An…
Steven MacCall: Winner of LJ's 2010 Teaching Award
Berry, John N., III
2010-01-01
This article profiles Steven L. MacCall, winner of "Library Journal's" 2010 Teaching Award. An associate professor at the School of Library and Information Studies (SLIS) at the University of Alabama, Tuscaloosa, MacCall was nominated by Kathie Popadin, known as "Kpop" to the members of her cohort in the online MLIS program at SLIS. Sixteen of…
Ultrasonic techniques for fluids characterization
Povey, Malcolm J W
1997-01-01
This book is a comprehensive and practical guide to the use of ultrasonic techniques for the characterization of fluids. Focusing on ultrasonic velocimetry, the author covers the basic topics and techniques necessaryfor successful ultrasound measurements on emulsions, dispersions, multiphase media, and viscoelastic/viscoplastic materials. Advanced techniques such as scattering, particle sizing, and automation are also presented. As a handbook for industrial and scientific use, Ultrasonic Techniques for Fluids Characterization is an indispensable guide to chemists and chemical engineers using ultrasound for research or process monitoring in the chemical, food processing, pharmaceutical, cosmetic, biotechnology,and fuels industries. Key Features * Appeals to anyone using ultrasound to study fluids * Provides the first detailed description of the ultrasound profiling technique for dispersions * Describes new techniques for measuring phase transitions and nucleation, such as water/ice and oil/fat * Presents the l...
Spinodal decomposition in fluid mixtures
International Nuclear Information System (INIS)
Kawasaki, Kyozi; Koga, Tsuyoshi
1993-01-01
We study the late stage dynamics of spinodal decomposition in binary fluids by the computer simulation of the time-dependent Ginzburg-Landau equation. We obtain a temporary linear growth law of the characteristic length of domains in the late stage. This growth law has been observed in many real experiments of binary fluids and indicates that the domain growth proceeds by the flow caused by the surface tension of interfaces. We also find that the dynamical scaling law is satisfied in this hydrodynamic domain growth region. By comparing the scaling functions for fluids with that for the case without hydrodynamic effects, we find that the scaling functions for the two systems are different. (author)
Fluid Mechanics and Homeland Security
Settles, Gary S.
2006-01-01
Homeland security involves many applications of fluid mechanics and offers many opportunities for research and development. This review explores a wide selection of fluids topics in counterterrorism and suggests future directions. Broad topics range from preparedness and deterrence of impending terrorist attacks to detection, response, and recovery. Specific topics include aircraft hardening, blast mitigation, sensors and sampling, explosive detection, microfluidics and labs-on-a-chip, chemical plume dispersal in urban settings, and building ventilation. Also discussed are vapor plumes and standoff detection, nonlethal weapons, airborne disease spread, personal protective equipment, and decontamination. Involvement in these applications requires fluid dynamicists to think across the traditional boundaries of the field and to work with related disciplines, especially chemistry, biology, aerosol science, and atmospheric science.
Fluid-structure-coupling algorithm
International Nuclear Information System (INIS)
McMaster, W.H.; Gong, E.Y.; Landram, C.S.; Quinones, D.F.
1980-01-01
A fluid-structure-interaction algorithm has been developed and incorporated into the two dimensional code PELE-IC. This code combines an Eulerian incompressible fluid algorithm with a Lagrangian finite element shell algorithm and incorporates the treatment of complex free surfaces. The fluid structure, and coupling algorithms have been verified by the calculation of solved problems from the literature and from air and steam blowdown experiments. The code has been used to calculate loads and structural response from air blowdown and the oscillatory condensation of steam bubbles in water suppression pools typical of boiling water reactors. The techniques developed here have been extended to three dimensions and implemented in the computer code PELE-3D