Effect of the cut-off radius of the intermolecular potential on phase equilibrium and surface tension in Lennard–Jones systems

Байдаков, В. Г.; Черных, Г. Г.; Проценко, С. П.

doi:10.1016/s0009-2614(00)00217-7

Cited by 89 publications

(83 citation statements)

References 12 publications

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“…tion cut-off has a significant effect on the free energy of the system and on properties such as coexistence curves and surface tensions [41,42]. However, the qualitative features of the phase diagram remain unaffected.…”

Section: Simulation Detailsmentioning

confidence: 99%

Mechanism of two-step vapour–crystal nucleation in a pore

2015

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We present a numerical study of the effect of hemispherical pores on the nucleation of Lennard-Jones crystals from the vapour phase. As predicted by Page and Sear, there is a narrow range of pore radii, where vapour-liquid nucleation can become a two-step process. A similar observation was made for different pore geometries by Giacomello et al. We find that the maximum nucleation rate depends on both the size and the adsorption strength of the pore. Moreover, a poe can be more effective than a planar wall with the same strength of attraction. Pore-induced vapour-liquid nucleation turns out to be the rate-limiting step for crystal nucleation. This implies that crystal nucleation can be enhanced by a judicious choice of the wetting properties of a microporous nucleating agent.

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Section: Simulation Detailsmentioning

confidence: 99%

Mechanism of two-step vapour–crystal nucleation in a pore

2015

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“…In the pseudo-potential SC-LBM the surface tension is only a numerical construction 15 but it reasonably reproduces all values. The surface tension (γ) can be calculated from the pressure tensor obtained from the SC-LBM 3 using the following equation 21,24,25 :…”

Section: Resultsmentioning

confidence: 99%

“…23 For various calculations values between 1.26-01.91 23,24,26,27 have been obtained. Figure 6 shows the results for our SC-LBM calculations.…”

Section: Resultsmentioning

confidence: 99%

On the System Size of Lattice Boltzmann Simulations

Mayer

Házi

Pales

et al. 2004

Int. J. Mod. Phys. C

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In lattice Boltzmann simulations particle groups — represented by scalar velocity distributions — are moved on a finite lattice. The size of these particle groups is not well-defined although it is crucial to assume that they should be big enough for using a continuous distribution. Here we propose to use the liquid–vapor interface as an internal yardstick to scale the system. Comparison with existing experimental data and with molecular dynamics simulation of Lennard–Jones-argon shows that the number of atoms located on one lattice site is in the order of few atoms. This contradicts the initial assumption concerning the number of particles in the group, therefore seems to raise some doubts about the applicability of the lattice Boltzmann method in certain problems whenever interfaces play important role and ergodicity does not hold.

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“…During the last few decades, a number of simulations regarding the surface tension [1] of Lennard-Jones (LJ) fluids [2][3][4] and water [5][6][7][8] have been reported. Chen et al [2] studied the effect of the lateral size of a simulation cell on surface tension for a truncated LJ fluid, and it was suggested that the surface tension increases with decreasing surface area when the lateral size was in the range of 10 σ ≥ L x ≥ 5 σ (where σ is the Lennard-Jones collision diameter).…”

Section: Introductionmentioning

confidence: 99%