The Lennard-Jones Fluid Revisited: Computer Simulation Results

Kolafa, Jiřı́; Vörtler, Horst L.; Aim, Karel; Nezbeda, Ivó

doi:10.1080/08927029308022515

Cited by 26 publications

(27 citation statements)

References 27 publications

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“…Our LJ model has an advantage to know the detailed properties in equilibrium [44][45][46][47][48][49]. The normal restitution coefficient e, defined as a ratio of post-collisional speed to pre-collisional speed, depends on both the dissipation rate ζ and incident speed.…”

Section: A Modelmentioning

confidence: 99%

“…So far there exist many studies for one or two effects of the shear, an attractive force, and an inelastic collision [44][45][46][47][48][49][50][51][52][53][54][55][56][57][58][59][60][61][62], but we only know one example for the study of the jamming transition to include all three effects [63]. On the other hand, when the Lennard-Jones (LJ) molecules are quenched below the coexistence curve of gas-liquid phases [44][45][46][47][48][49], a phase ordering process proceeds after the nucleation takes place [50][51][52]. It is well known that clusters always appear in freely cooling processes of granular gases [53][54][55].…”

Section: Introductionmentioning

confidence: 99%

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Simulation of cohesive fine powders under a plane shear

2014

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Three dimensional molecular dynamics simulations of cohesive dissipative powders under a plane shear are performed. We find the various phases depending on the dimensionless shear rate and the dissipation rate as well as the density. We also find that the shape of clusters depends on the initial condition of velocities of particles when the dissipation is large. Our simple stochastic model reproduces the non-Gaussian velocity distribution function appearing in the coexistence phase of a gas and a plate.

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Section: A Modelmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Simulation of cohesive fine powders under a plane shear

2014

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“…using the grand canonical ensemble [20], the Widom method [21] (see Sect. 3.1), or the equation of state (see (49), (50)) as the starting point.…”

Section: Chemical Potential µmentioning

confidence: 99%

“…To enhance the efficiency recently a gradual-particle-insertion technique has been proposed recently [48][49][50].…”

Section: Gradual Particle Insertion and Extended Ensemblesmentioning

confidence: 99%

Modeling and Simulation of Structure, Thermodynamics, and Transport of Fluids in Molecular Confinements

Fritzsche¹,

Haberlandt²,

Vörtler³

2004

Molecules in Interaction With Surfaces and Interfaces

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Abstract. The theoretical understanding of the properties of molecular confined fluids is crucial for many applications in science and technology, which reach from molecules enclosed in porous media (zeolites) to aqueous phases at biological active interfaces (biomembranes). We discuss these complicated many-particle systems -which usually are to complex for an analytical statistical-mechanical treatment-by means of molecular simulation methods. We focus on advanced Monte Carlo techniques to study structure and thermodynamics of inhomogeneous fluids and on recent molecular dynamics methods to describe transport phenomena in microporous materials.The state of the art in the field is demonstrated by reviewing selected results of our recent computer simulations. We present both Monte Carlo studies of equilibrium properties of geometrically restricted fluids (such as spatial distribution functions, thermodynamic pressures and phase equilibria) and molecular dynamics studies of dynamical processes in nanoporous media, particularly diffusion of guest molecules in zeolites. The diffusion mechanism is analyzed in detail by computer simulations and theoretical analytical treatment as well.

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“…This method was applied to different ensembles (NVT [5], GC [5], GE [13], and NpT [14,15]) using different interaction potentials such as the hard sphere fluid [5], the squarewell fluid [13], the spherical Lennard-Jones fluid [14,16], and to ternary mixtures of hard spheres and hard heteronuclear diatomics [17].…”

Section: Introductionmentioning

confidence: 99%

Chemical potential of quadrupolar two-centre Lennard-Jones fluids by gradual insertion

Vrabec

Kettler

Hasse

2002

Chemical Physics Letters

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The gradual insertion method for direct calculation of the chemical potential by molecular simulation is applied in the NpT ensemble to different quadrupolar two-centre LennardJones fluids at high density state points. The results agree well with Widom's test particle insertion but show at very high densities significantly smaller statistical uncertainties.The gradual insertion method, which is coupled here with preferential sampling, extends the density range where reliable information on the chemical potential can be obtained.Application details are reported.

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The Lennard-Jones Fluid Revisited: Computer Simulation Results

Cited by 26 publications

References 27 publications

Simulation of cohesive fine powders under a plane shear

Simulation of cohesive fine powders under a plane shear

Modeling and Simulation of Structure, Thermodynamics, and Transport of Fluids in Molecular Confinements

Chemical potential of quadrupolar two-centre Lennard-Jones fluids by gradual insertion

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