Generalized non-integer Lennard-Jones potential function vs. generalized Morse potential function for calculating cohesive energy and melting point of nanoparticles
نویسندگان
چکیده
منابع مشابه
A New Modification of Morse Potential Energy Function
Interaction of meso — tetrakis (p-sulphonato phenyl) porphyrin (hereafter abbreviated to TSPP)with Na+ has been examined using HF level of theory with 6-31G* basis set. Counterpoise (CP)correction has been used to show the extent of the basis set superposition error (BSSE) on thepotential energy curves. The numbers of Na+ have a significant effect on the calculated potentialenergy curve (includ...
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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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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...
متن کاملa new modification of morse potential energy function
interaction of meso — tetrakis (p-sulphonato phenyl) porphyrin (hereafter abbreviated to tspp)with na+ has been examined using hf level of theory with 6-31g* basis set. counterpoise (cp)correction has been used to show the extent of the basis set superposition error (bsse) on thepotential energy curves. the numbers of na+ have a significant effect on the calculated potentialenergy curve (includ...
متن کاملAn Infeasible Point Method for Minimizing the Lennard-Jones Potential
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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ژورنال
عنوان ژورنال: Journal of King Saud University - Science
سال: 2021
ISSN: 1018-3647
DOI: 10.1016/j.jksus.2020.101316