Tail corrections to the surface tension of a Lennard-Jones liquid-vapour interface

Blokhuis, Edgar M.; Bedeaux, Dick; Holcomb, Cynthia D.; Zollweg, John A.

doi:10.1080/00268979500101371

Cited by 168 publications

(160 citation statements)

References 7 publications

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“…21 The time step was 2 fs and SETTLE was used to constrain the water geometry. 22 The long range dispersion correction ͑␥ d ͒ was included in the calculated values, 23 giving a final surface tension of ␥ = ␥ o + ␥ d . The dispersion correction term varied slightly between water models.…”

Section: Simulated Surface Tensions Of Common Water Modelsmentioning

confidence: 99%

Simulated surface tensions of common water models

Chen¹,

Smith²

2007

The Journal of Chemical Physics

201

151

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Initial simulated values of the surface tension for the SPC/E water model have indicated excellent agreement with experiment. More recently, differing values have been obtained which are significantly lower than previous estimates. Here, we attempt to explain the differences between the previous studies and show that a variety of simulation conditions can affect the final surface tension values. Consistent values for the surface tensions of six common fixed charge water models (TIP3P, SPC, SPC/E, TIP4P, TIP5P, and TIP6P) are then determined for four temperatures between 275 and 350K. The SPC/E and TIP6P models provide the best agreement with experiment.

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Section: Simulated Surface Tensions Of Common Water Modelsmentioning

confidence: 99%

Simulated surface tensions of common water models

Chen¹,

Smith²

2007

The Journal of Chemical Physics

201

151

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“…However, the traditional Ewald method or the PPPM technique of Hockney and Eastwood 8 is generally used for the long-range electrostatics only. Long-range corrections are applied to the surface tension 19,20 and other system properties 21 to account for the effects of truncating the Lennard-Jones potential.…”

Section: B Spc/e Watermentioning

confidence: 99%

Application of Ewald summations to long-range dispersion forces

Veld

Ismail²,

Grest³

2007

The Journal of Chemical Physics

147

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We present results illustrating the effects of using explicit summation terms for the r −6 dispersion term on the interfacial properties of a Lennard-Jones fluid and SPC/E water. For the Lennard-Jones fluid, we find that the use of long-range summations, even with a short "crossover radius," yields results that are consistent with simulations using large cutoff radii. Simulations of SPC/E water demonstrate that the long-range dispersion forces are of secondary importance to the Coulombic forces. In both cases, we find that the ratio of box size L to crossover radius r k c plays an important role in determining the magnitude of the long-range dispersion correction, although its effect is secondary when Coulombic interactions are also present.

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“…This is a slight generalization of the result in Blockhuis et al 6 to which Eqn. 19 reduces for a single component liquid-vapor system that has ∆ρ = √…”

Section: A Hyperbolic Tangent-shaped Interfacementioning

confidence: 80%

Dispersion Corrections to the Surface Tension at Planar Surfaces

Lundberg

Edholm

2016

J. Chem. Theory Comput.

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Molecular dynamics simulations are usually performed using cutoffs (r c ) for the short-ranged dispersion interactions (r −6 ). For isotropic systems, long-range interactions are often added in a continuum approximation. This usually leads to excellent results that are independent of the cutoff length down to about 1 nm. For systems with interfaces or other anisotropic systems the situation is more complicated. We study here planar interfaces, focusing on the surface tension, which is sensitive to cutoffs.Previous analytic results giving the long-range correction to the surface tension of a liquid-vapor interface as a two-or three-dimensional integral are revisited. They are generalized by introducing a dispersion density profile which makes it possible to handle multi-component systems. For the simple but common hyperbolic tangent profile the integral may be Taylor-expanded in the dimensionless parameter obtained by dividing the profile width with the cutoff length. This parameter is usually small and excellent agreement with numerical calculations of the integral is obtained by keeping two terms in the expansion. The results are compared to simulations with different lengths of the cutoff for some simple systems. The surface tension in the simulations varies linearlyc , although a small r −4 c -term may be added to improve the agreement. The slope of the r −2 c -line could in several cases be predicted from the change in dispersion density at the interface. The disagreements observed in some cases when comparing to theory, occur when the finite cutoff used in the simulations causes structural differences compared to long-range cutoffs or Ewald summation for the r −6 -interactions.

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Tail corrections to the surface tension of a Lennard-Jones liquid-vapour interface

Cited by 168 publications

References 7 publications

Simulated surface tensions of common water models

Simulated surface tensions of common water models

Application of Ewald summations to long-range dispersion forces

Dispersion Corrections to the Surface Tension at Planar Surfaces

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