Some issues on the calculation of interfacial properties by molecular simulation

Duque, Daniel; Vega, Lourdes F.

doi:10.1063/1.1802672

Cited by 82 publications

(78 citation statements)

References 22 publications

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“…We also recall that the evaluation of the pressure tensor for molecular fluids can be tricky, particularly in the case of molecules subject to geometrical constraints, as pointed out by Duque and Vega. 71 Obviously, the test-area method can be easily incorporated into a molecular dynamics simulation program or, as is done here, used for analyzing a set of trajectories generated from molecular dynamics. As for the estimates of the errors in the computed averages, both methods appear to provide a similar level of accuracy for all models of water at all the values of temperature considered here.…”

Section: Discussionmentioning

confidence: 99%

Surface tension of the most popular models of water by using the test-area simulation method

Vega

Miguel²

2007

The Journal of Chemical Physics

696

105

699

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We consider the calculation of the surface tension from simulations of several models of water, such as the traditional TIP3P, SPC, SPC/E, and TIP4P models, and the new generation of TIP4P-like models including the TIP4P/Ew, TIP4P/Ice, and TIP4P/2005. We employ a thermodynamic route proposed by Gloor et al. ͓J. Chem. Phys. 123, 134703 ͑2005͔͒ to determine the surface tension that involves the estimate of the change in free energy associated with a small change in the interfacial area at constant volume. The values of the surface tension computed from this test-area method are found to be fully consistent with those obtained from the standard mechanical route, which is based on the evaluation of the components of the pressure tensor. We find that most models do not reproduce quantitatively the experimental values of the surface tension of water. The best description of the surface tension is given by those models that provide a better description of the vapor-liquid coexistence curve. The values of the surface tension for the SPC/E and TIP4P/Ew models are found to be in reasonably good agreement with the experimental values. From the present investigation, we conclude that the TIP4P/2005 model is able to accurately describe the surface tension of water over the whole range of temperatures from the triple point to the critical temperature. We also conclude that the test area is an appropriate methodological choice for the calculation of the surface tension not only for simple fluids, but also for complex molecular polar fluids, as is the case of water.

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Section: Discussionmentioning

confidence: 99%

Surface tension of the most popular models of water by using the test-area simulation method

Vega

Miguel²

2007

The Journal of Chemical Physics

696

105

699

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“…The GCMC simulations for the cylindrical pore were done employing: (1) a simulation cell consisting of a cylinder with a diameter ranging from 1.0 to 4.0 nm and a fixed length of 10.0 nm, (2) a cutoff radius of at least 6 times the collision diameter of the fluid molecules (r LJ ), 46 (3) 1.5 Â 10 5 MC steps for equilibrating the system and 2.0 Â 10 6 MC steps for data collection, (4) an equal a priori probability to displace, insert or remove a molecule in each simulation step and (5) periodic boundary conditions in the z-direction.…”

Section: Simulation Detailsmentioning

confidence: 99%

Optimization of the separation of sulfur hexafluoride and nitrogen by selective adsorption using monte carlo simulations

2011

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We present molecular simulations to find the optimal conditions for the separation by adsorption of SF 6 from a gaseous mixture with N 2 , a mixture of key interest in electrical applications. The effect of pore size, pressure, and mixture compositions on the selective adsorption of SF 6 was investigated by using Grand Canonical Monte Carlo simulations with simple fluid models and a simplified model of MCM-41. Simulations performed with multisite fluid models confirm that general trends are predicted using simple models, including a maximum in SF 6 selectivity for pore diameters around 1.1 nm. Simulations were also performed using two atomistic models of zeolite-templated carbon (ZTC), FAU-ZTC, and EMT-ZTC, materials with average pore sizes close to 1.1 nm, obtaining high selectivities for both materials. Selectivities for FAU-ZTC are approximately four times higher than the best materials published for this mixture separation, opening excellent opportunities to use it for recovering SF 6 from SF 6 /N 2 mixtures.

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“…These values are chosen in order to reduce the truncation and system size effects involved in the phase equilibrium and interfacial tension calculations (see Refs. [60][61][62][63][64] for a complete discussion of truncation effects).…”

Section: Simulation Detailsmentioning

confidence: 99%

Interfacial properties of selected binary mixtures containing n-alkanes

Müller

Mejı́a

2009

Fluid Phase Equilibria

107

113

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Some issues on the calculation of interfacial properties by molecular simulation

Cited by 82 publications

References 22 publications

Surface tension of the most popular models of water by using the test-area simulation method

Surface tension of the most popular models of water by using the test-area simulation method

Optimization of the separation of sulfur hexafluoride and nitrogen by selective adsorption using monte carlo simulations

Interfacial properties of selected binary mixtures containing n-alkanes

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