Liquid–vapour equilibrium of<b><i>n</i></b>-alkanes using interface simulations

López-Lemus, Jorge Armando; Romero-Bastida, M.; Darden, Thomas A.; Alejandre, José

doi:10.1080/00268970600691274

Cited by 39 publications

(33 citation statements)

References 31 publications

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“…Similar conclusions were obtained by Lopez-Lemus et al for other type of molecules, such as n-alkanes. 64 The values of the surface tension as obtained from the virial route ͑␥ v ͒ and the test-area method ͑␥ ta ͒ are reported in Tables III and IV. Results are presented for the TIP3P, SPC, SPC/E, and TIP4P ͑Table III͒ and for TIP4P/2005, TIP4P/ Ew, and TIP4P/Ice ͑Table IV͒.…”

Section: Resultsmentioning

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

697

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: Resultsmentioning

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

697

105

699

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“…The torsional parameters are c 1 ¼ 355:03 K; c 2 ¼ À68:19 K, and c 3 ¼ 791:32 K. The Lennard-Jones parameters are r CH 3 ¼ r CH 2 ¼ 3:93 Å; CH 2 =k B ¼ 47 K and CH 3 =k B ¼ 114 K. The dispersion interactions of the Lennard-Jones potential are treated using the Ewald sum method [41]. The real part of the interaction is truncated at 9.5 Å with a damping parameter a ¼ 0:29 Å À1 and the reciprocal part is calculated using the smooth particle mesh Ewald method (SPME) [41] with a grid size of reciprocal vectors of 1 Å and a spline of order 4. A multiple time step algorithm [18,16] is applied with a large time step Dt ¼ n 1 n 2 dt, where dt ¼ 1 fs; n 1 ¼ 2 and n 2 ¼ 2.…”

Section: Simulation Detailsmentioning

confidence: 99%

Measure-preserving integrators for molecular dynamics in the isothermal–isobaric ensemble derived from the Liouville operator

Alejandre

López-Rendón

et al. 2010

Chemical Physics

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“…More recent computational studies include the work of Freitas et al who used free-energy analyses to determine the surface tension of a large number of organic liquids, including n-alkanes [29], and Fu et al who used perturbed-chain statistical associating fluid theory and renormalization-group methods for chains up to tetracosane (C 24 H 50 ) [30]. While most of the aforementioned simulation studies examined specific force fields using either molecular dynamics [11,14,17] or Monte Carlo [15], other studies have focused on other goals. For example, Nielsen and co-workers used surface tension data to develop a coarse-grained force field for n-alkanes [12], while Rivera et al have studied n-alkanes in binary mixtures with water or methanol [13].…”

Section: Introductionmentioning

confidence: 98%

“…Several recent investigations, such as those of Nicolas and Smit [11], Nielsen et al [12], Rivera et al [13], Lo´pez-Lemus et al [14], and Singh and Errington [15], have studied the surface tension of normal alkanes using united-atom force fields. A smaller number of studies, including Paul et al [16] and Li and Choi [17], have focused on all-atom force fields.…”

Section: Introductionmentioning

confidence: 99%

Surface tension of normal and branched alkanes

Tsige

2007

Molecular Physics

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We present results illustrating the effects of using explicit summation terms for the r À6 dispersion term on the interfacial properties of normal and branched alkanes. We study two all-atom force fields, the OPLS force field of Jorgensen et al. and the exponential-6 force field of Smith and co-workers. We find that the OPLS force field offers excellent agreement with experimental data for surface tension at low temperatures, while the Smith force field agrees well at lower molecular weights. Cutting off the dispersion term at a finite distance r c can have pronounced effects on interfacial properties, with as much as a 20% reduction in the measured liquid-vapour surface tension for r c ¼ 12 Å . Our results also suggest the need for long simulation for normal alkanes, as equilibrium values are not reached for nearly 3 ns or more. Examining the effect of molecular weight on the surface tension, we find that the data for both force fields show excellent agreement with the M À2=3 w dependence proposed in the literature.

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Liquid–vapour equilibrium ofn-alkanes using interface simulations

Cited by 39 publications

References 31 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

Measure-preserving integrators for molecular dynamics in the isothermal–isobaric ensemble derived from the Liouville operator

Surface tension of normal and branched alkanes

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