Thermodynamic and transport properties of simple fluids using lattice sums: bulk phases and liquid-vapour interface

López-Lemus, Jorge Armando; Alejandre, José

doi:10.1080/00268970210121669

Cited by 104 publications

(99 citation statements)

References 28 publications

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“…Nevertheless the density profiles and the surface tension show at higher temperatures a significant dependency on the cut-off radius. Much better results were obtained by López-Lemus et al [30,31] using the lattice sum technique; nevertheless this improvement is provided due to a significant increase of the computational expenses.…”

Section: Introductionmentioning

confidence: 77%

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

Janeček¹,

Krienke²,

Schmeer³

2007

Condens. Matter Phys.

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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.

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Section: Introductionmentioning

confidence: 77%

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

Janeček¹,

Krienke²,

Schmeer³

2007

Condens. Matter Phys.

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“…Simulations can be accelerated by using cutoff methods, but simple truncation or approximation of long-range interactions have serious defects for various systems. In Lennard-Jones (LJ) fluid systems, long-range interactions do not have a prominent effect on transport properties [16,17], but phase equilibria and interfacial properties change drastically [18][19][20]. In water systems, the electrostatic interactions dominate the physical properties, and truncation or continuum approximation may lead to unphysical results.…”

Section: Introductionmentioning

confidence: 99%

Truncation Effects of Shift Function Methods in Bulk Water Systems

Takahashi

2013

Entropy

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A reduction of the cost for long-range interaction calculation is essential for large-scale molecular systems that contain a lot of point charges. Cutoff methods are often used to reduce the cost of long-range interaction calculations. Molecular dynamics (MD) simulations can be accelerated by using cutoff methods; however, simple truncation or approximation of long-range interactions often offers serious defects for various systems. For example, thermodynamical properties of polar molecular systems are strongly affected by the treatment of the Coulombic interactions and may lead to unphysical results. To assess the truncation effect of some cutoff methods that are categorized as the shift function method, MD simulations for bulk water systems were performed. The results reflect two main factors, i.e., the treatment of cutoff boundary conditions and the presence/absence of the theoretical background for the long-range approximation.

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“…Nevertheless, it does not mean that theses two-phase simulations are not impacted by the computational procedures. Actually, the calculation of the surface tension of a two-phase system is now robust even though a certain number of factors such as the finite size effects, [11][12][13][14] the range of interactions, [15][16][17][18] the truncation effects, 15,[19][20][21] the mechanical and thermodynamic definitions of the surface tension, 20,[22][23][24] and the long range corrections to the surface tension 17,19,20,[24][25][26] can impact the calculated results for this property. Once the methodology was established, molecular simulations of the liquid-vapor interface showed a good reproduction of the temperature dependence of the surface tension for linear and branched alkanes, 17,19,20,27,28 cyclic and aromatic hydrocarbons, [29][30][31] ethers, 32 water, 23,33,34 acid gases, 24,33,[35][36][37] incondensable gases, 37 and alcohols.…”

Section: Introductionmentioning

confidence: 99%

Molecular modeling of the liquid-vapor interfaces of a multi-component mixture: Prediction of the coexisting densities and surface tensions at different pressures and gas compositions

Neyt

Wender

Lachet

et al. 2013

The Journal of Chemical Physics

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Two-phase molecular simulations are performed in order to report the interfacial tensions and the coexisting densities of a multicomponent mixture (nitrogen + methane) + water for five gas compositions in the pressure range of 1-30 MPa at 298 K. The interfacial tensions are calculated using different definitions and the long range corrections of the surface tensions are considered using expressions designed for multicomponent mixtures and each definitions. We can conclude that the agreement with experiments is quantitative with deviations smaller than 5% for the interfacial tensions and 2% for the densities. The interfacial region is described in terms of specific arrangements of the gas components at the water surface. © 2013 AIP Publishing LLC. [http://dx

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Thermodynamic and transport properties of simple fluids using lattice sums: bulk phases and liquid-vapour interface

Cited by 104 publications

References 28 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

Truncation Effects of Shift Function Methods in Bulk Water Systems

Molecular modeling of the liquid-vapor interfaces of a multi-component mixture: Prediction of the coexisting densities and surface tensions at different pressures and gas compositions

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