The Lennard-Jones potential: when (not) to use it
نویسندگان
چکیده
منابع مشابه
Lennard-Jones Potential inside a Spherical Cavity
The Lennard-Jones potential for an atom inside a conducting spherical cavity is derived. The interest is in possible anomalous effects near the focal point of a cavity viewed as a spherical mirror. We find a smooth dependence of the potential on the distance of the atom from the surface of the cavity. 1 Plane Mirror and the C3 coefficient Let us consider first a plane mirror, assumed to lie in ...
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The Lennard-Jones(12-6) and the Exponential-6 potential functions are commonly used in computational softwares for describing the van der Waals interaction energy. Some softwares allow switching between these two potentials under prescribed condition(s) that attempt to connect the parameter relationship between the two functions. Here we propose a technique by which the parameter relationship b...
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Minimizing the Lennard-Jones potential, the most-studied model problem for molecular conformation, is an unconstrained global optimization problem with a large number of local minima. In this paper, the problem is reformulated as an equality constrained nonlinear programming problem with only linear constraints. This formulation allows the solution to approached through infeasible configuration...
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Physically motivated expressions for the transport cross sections describing classical scattering in the Lennard-Jones potential are proposed. These expressions, which agree with the numerical results better than to within ±1%, can be easy implemented in practical situations. Some relevant examples are provided.
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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. ...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2020
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c9cp05445f