SAGE MD: molecular-dynamic software package to study properties of materials with different models for interatomic interactions

Selezenev, A. A.; Aleynikov, A. Yu.; Gantchuk, Nikolay S.; Yermakov, Pavel V.; Labanowski, Jan K.; Korkin, Anatoli

doi:10.1016/s0927-0256(03)00101-0

Cited by 10 publications

(2 citation statements)

References 19 publications

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“…where ε > 0 is the well depth; r m is the distance between the centers of molecules, at which the potential energy is minimal; and α-parameter characterizes the width of the well depth. The potential parameters for the substances studied in work are borrowed from reference [24] and are presented in Table 1. In binary mixtures, interactions also occur between pairs of unlike molecules (i = j).…”

Section: Intermolecular Interaction Potentialmentioning

confidence: 99%

Calculation of Thermodynamic Properties of Metals and Their Binary Alloys by the Perturbation Theory

Bogdanova

Gubin

Maklashova

2021

Metals

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This paper presents the results of calculating the thermodynamic properties of aluminum, copper, and their binary alloys under isothermal and shock compression. The calculations were performed by a theoretical equation of state based on perturbation theory. The pair Morse potential was used to describe the intermolecular interaction in metals. The calculation results are in good agreement with the experimental data and the results of molecular dynamics modeling performed in this work using the LAMMPS software package. Furthermore, it is shown that the equation of state based on the perturbation theory with the corresponding potential of intermolecular interaction can be used to calculate the thermodynamic properties of gaseous (fluid) systems and pure metals and their binary alloys.

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Section: Intermolecular Interaction Potentialmentioning

confidence: 99%

Calculation of Thermodynamic Properties of Metals and Their Binary Alloys by the Perturbation Theory

Bogdanova

Gubin

Maklashova

2021

Metals

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“…Based on the constant temperature, constant pressure method (NPT-MD), the simulations are performed on a 5×5×5 cubic box subjected with periodic boundary conditions for a system of 500 atoms using the MD simulation package SAGE MD [8]. The typical time step is of the order of few femtoseconds.…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

Molecular Dynamics Simulation of Rapid Solidification of Aluminum Under Pressure

Sarkar

Barat

Mukherjee

2008

Int. J. Mod. Phys. B

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Three-dimensional protein structure prediction: Methods and computational strategies

Dorn

Silva

Buriol

et al. 2014

Computational Biology and Chemistry

170

103

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SAGE MD: molecular-dynamic software package to study properties of materials with different models for interatomic interactions

Cited by 10 publications

References 19 publications

Calculation of Thermodynamic Properties of Metals and Their Binary Alloys by the Perturbation Theory

Calculation of Thermodynamic Properties of Metals and Their Binary Alloys by the Perturbation Theory

Molecular Dynamics Simulation of Rapid Solidification of Aluminum Under Pressure

Three-dimensional protein structure prediction: Methods and computational strategies

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