Second virial coefficient of a generalized Lennard-Jones potential

González-Calderón, Alfredo; Rocha-Ichante, Adrián

doi:10.1063/1.4905663

“…lim k→∞ X = X HS with X HS the coefficients of the HS confined system described by Eqs. (31) and (37). This checks the overall consistence of our results.…”

Section: A τ2 For the Inhomogeneous Lennard-jones Fluidsupporting

confidence: 62%

“…Beyond the case of HS and SW potentials, analytic expressions of B 2 (T ) were found for the 12-6 Lennard-Jones (LJ) potential [33], for the 2k-k LJ potential [36] and others LJ-like potentials. [37] For molecular dynamic simulation purposes the truncation of interaction potential at finite range is necessary. Yet, virial coefficients of truncated-LJ systems were numerically evaluated.…”

Section: For Cylindrical Wallsmentioning

confidence: 99%

“…[34,35] Generalizations to the so-called 2k-k LJ system [36] and extensions to non-conformal LJ model, were also done. [37] We can mention that both, simple and colloidal fluids are continuously studied because some of their properties are yet not completely understood, being the 2k-k LJ interaction one of the models that enable to analyze them in a unified framework.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Virial series for inhomogeneous fluids applied to the Lennard-Jones wall-fluid surface tension at planar and curved walls

Urrutia

¹

,

Paganini

²

2016

The Journal of Chemical Physics

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We formulate a straightforward scheme of statistical mechanics for inhomogeneous systems that includes the virial series in powers of the activity for the grand free energy and density distributions. There, cluster integrals formulated for inhomogeneous systems play a main role. We center on second order terms that were analyzed in the case of hard-wall confinement, focusing in planar, spherical and cylindrical walls. Further analysis was devoted to the Lennard-Jones system and its generalization the 2k-k potential. For this interaction potentials the second cluster integral was evaluated analytically. We obtained the fluid-substrate surface tension at second order for the planar, spherical and cylindrical confinement. Spherical and cylindrical cases were analyzed using a series expansion in the radius including higher order terms. We detected a ln R −1 /R 2 dependence of the surface tension for the standard Lennard-Jones system confined by spherical and cylindrical walls, no matter if particles are inside or outside of the hard-walls. The analysis was extended to bending and Gaussian curvatures, where exact expressions were also obtained.

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“…The ANC expression provides a family of potential functions that accurately give the dilute vapor phase properties of several real substances [36][37][38]. The potential allows the tuning of its (and attractive range) by varying a single parameter, s. It has also the advantage of showing an analytical second virial coefficient [39]. Its spherical symmetry and non-conformal character make it appropriate for our purpose.…”

Section: Introductionmentioning

confidence: 99%

Corresponding states law for a generalized Lennard-Jones potential

Orea

¹

,

Romero‐Martínez

²

,

Basurto

³

et al. 2015

The Journal of Chemical Physics

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It was recently shown that vapor-liquid coexistence densities derived from Mie and Yukawa models collapse to define a single master curve when represented against the difference between the reduced second virial coefficient at the corresponding temperature and that at the critical point. In this work, we further test this proposal for another generalization of the Lennard-Jones pair potential. This is carried out for vapor-liquid coexistence densities, surface tension, and vapor pressure, along a temperature window set below the critical point. For this purpose, we perform molecular dynamics simulations by varying the potential softness parameter to produce from very short to intermediate attractive ranges. We observed all properties to collapse and yield master curves. Moreover, the vapor-liquid curve is found to share the exact shape of the Mie and attractive Yukawa. Furthermore, the surface tension and the logarithm of the vapor pressure are linear functions of this difference of reduced second virial coefficients.

show abstract

“…[34,35] Generalizations to the so-called 2k-k LJ system [36] and extensions to non-conformal LJ model, were also done. [37] We can mention that both, simple and colloidal fluids are continuously studied because some of their properties are yet not completely understood, being the 2k-k LJ interaction one of the models that enable to analyze them in a unified framework.…”

Section: Introductionmentioning

confidence: 99%

Virial series for inhomogeneous fluids applied to the Lennard-Jones wall-fluid surface tension at planar and curved walls

Urrutia,

Paganini

2016

Preprint

0

View full text Add to dashboard Cite

We formulate a straightforward scheme of statistical mechanics for inhomogeneous systems that includes the virial series in powers of the activity for the grand free energy and density distributions. There, cluster integrals formulated for inhomogeneous systems play a main role. We center on second order terms that were analyzed in the case of hard-wall confinement, focusing in planar, spherical and cylindrical walls. Further analysis was devoted to the Lennard-Jones system and its generalization the 2k-k potential. For this interaction potentials the second cluster integral was evaluated analytically. We obtained the fluid-substrate surface tension at second order for the planar, spherical and cylindrical confinement. Spherical and cylindrical cases were analyzed using a series expansion in the radius including higher order terms. We detected a ln R −1 /R 2 dependence of the surface tension for the standard Lennard-Jones system confined by spherical and cylindrical walls, no matter if particles are inside or outside of the hard-walls. The analysis was extended to bending and Gaussian curvatures, where exact expressions were also obtained.

show abstract

Second virial coefficient of a generalized Lennard-Jones potential

Cited by 17 publications

References 38 publications

Virial series for inhomogeneous fluids applied to the Lennard-Jones wall-fluid surface tension at planar and curved walls

Virial series for inhomogeneous fluids applied to the Lennard-Jones wall-fluid surface tension at planar and curved walls

Corresponding states law for a generalized Lennard-Jones potential

Virial series for inhomogeneous fluids applied to the Lennard-Jones wall-fluid surface tension at planar and curved walls

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