On the long-range corrections to computer simulation results for the Lennard-Jones vapor-liquid interface

Guo, Mingxue; Peng, Ding‐Yu; Lu, Benjamin C.‐Y.

doi:10.1016/s0378-3812(96)03206-2

Cited by 32 publications

(38 citation statements)

References 13 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Guo et al [27,28] suggested an approach based on the assumption of the local dependence of thermodynamic properties. Mecke et al [29] have included the long-range corrections within MD simulation by adding an additive force contribution in the direction perpendicular to the interface.…”

Section: Introductionmentioning

confidence: 99%

Inhomogeneous Monte Carlo simulation of the vapor-liquid equilibrium of benzene between 300 K and 530 K

Janeček¹,

Krienke²,

Schmeer³

2007

Condens. Matter Phys.

View full text Add to dashboard Cite

The inhomogeneous Monte Carlo technique is used in studying the vapor-liquid interface of benzene in a broad range of temperatures using the TraPPE potential field. The obtained values of the VLE parameters are in good agreement with the experimental values as well as with the results from GEMC simulations. In contrast to the GEMC, within one simulation box the inhomogeneous MC technique also yields information on the structural properties of the interphase between the two phases. The values of the vaporization enthalpy and the vapor pressure very well satisfy the Clausius-Clapeyron equation.

show abstract

Section: Introductionmentioning

confidence: 99%

Inhomogeneous Monte Carlo simulation of the vapor-liquid equilibrium of benzene between 300 K and 530 K

Janeček¹,

Krienke²,

Schmeer³

2007

Condens. Matter Phys.

View full text Add to dashboard Cite

show abstract

“…As concerns the liquid-vapor interface, numerous simulations using both direct Monte Carlo ͑MC͒ and MD methods have been undertaken. In the literature, there have been an important number of direct simulations of the liquidvapor interface of a Lennard-Jones fluid [6][7][8][9][10][11][12][13][14][15][16] but this technique has not been widely applied to molecular systems. [17][18][19][20][21] Recently, MD simulations 22 of the liquid-vapor interface of a molten salt show that a better agreement between experimental and calculated surface tension values can be found when a full Ewald summation of dispersion interactions and polarization effects are included into the interaction model.…”

Section: Introductionmentioning

confidence: 99%

Monte Carlo versus molecular dynamics simulations in heterogeneous systems: An application to the n-pentane liquid-vapor interface

Goujon

Malfreyt

Simon

et al. 2004

The Journal of Chemical Physics

View full text Add to dashboard Cite

The Monte Carlo (MC) and molecular dynamics (MD) methodologies are now well established for computing equilibrium properties in homogeneous fluids. This is not yet the case for the direct simulation of two-phase systems, which exhibit nonuniformity of the density distribution across the interface. We have performed direct MC and MD simulations of the liquid-gas interface of n-pentane using a standard force-field model. We obtained density and pressure components profiles along the direction normal to the interface that can be very different, depending on the truncation and long range correction strategies. We discuss the influence on predicted properties of different potential truncation schemes implemented in both MC and MD simulations. We show that the MD and MC profiles can be made in agreement by using a Lennard-Jones potential truncated via a polynomial function that makes the first and second derivatives of the potential continuous at the cutoff distance. In this case however, the predicted thermodynamic properties (phase envelope, surface tension) deviate from experiments, because of the changes made in the potential. A further readjustment of the potential parameters is needed if one wants to use this method. We conclude that a straightforward use of bulk phase force fields in MD simulations may lead to some physical inconsistencies when computing interfacial properties.

show abstract

“…One concern in studies of interfaces is with the appropriate treatment of long-range contributions to the potential interactions, which should not be handled as in a bulk fluid because the density is inhomogeneous. [7][8][9][10][11] In the present study we skirt this issue by selecting to examine the squarewell model, which itself is defined to have no long-range contributions.…”

Section: Introductionmentioning

confidence: 99%

Surface tension and vapor–liquid phase coexistence of the square-well fluid

Singh

Kofke

Errington

2003

The Journal of Chemical Physics

136

View full text Add to dashboard Cite

Vapor-liquid interfacial tension of square-well ͑SW͒ fluids is calculated using three different methods viz., molecular dynamics ͑MD͒ with collision-based virial evaluation, Monte Carlo with virial computed by volume perturbation, and Binder's density-distribution method in conjunction with grand-canonical transition-matrix Monte Carlo ͑GC-TMMC͒. Three values of the SW attractive well range parameter were studied: ϭ1.5, 1.75, and 2.0, respectively. The results from MD and GC-TMMC methods are in very good mutual agreement, while the volume-perturbation method yields data of unacceptable quality. The results are compared with predictions from the statistical associating fluid theory ͑SAFT͒, and SAFT is shown to give a good estimate for the systems studied. Liquid and vapor coexistence densities and saturation pressure are determined from analysis of GC-TMMC data and the results are found to agree very well with the established literature data.

show abstract

On the long-range corrections to computer simulation results for the Lennard-Jones vapor-liquid interface

Cited by 32 publications

References 13 publications

Inhomogeneous Monte Carlo simulation of the vapor-liquid equilibrium of benzene between 300 K and 530 K

Inhomogeneous Monte Carlo simulation of the vapor-liquid equilibrium of benzene between 300 K and 530 K

Monte Carlo versus molecular dynamics simulations in heterogeneous systems: An application to the n-pentane liquid-vapor interface

Surface tension and vapor–liquid phase coexistence of the square-well fluid

Contact Info

Product

Resources

About