Molecular-Dynamics Simulation of a Methane–Oxygen Mixture: Prediction ofP–V–TData and Evaluation of Effective Pair Potential Models

2005 ◽  
Vol 78 (12) ◽  
pp. 2105-2113 ◽  
Author(s):  
Naser Seyed Matin ◽  
Amir Hossein Jalili
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Pair Potential ◽  
Dynamics Simulation ◽  
Oxygen Mixture ◽  
Potential Models ◽  
Effective Pair Potential ◽  
Effective Pair

The Basic Theories of Molecular Dynamics Simulation

2013 ◽  
Vol 444-445 ◽  
pp. 1483-1488
Author(s):  
Wen Hai Gai ◽  
Ran Guo
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Equations Of Motion ◽  
Time Integration ◽  
Pair Potential ◽  
Dynamics Simulation ◽  
Integration Algorithm ◽  
Quantum Mechanical Method ◽  
Multi Body ◽  
System 1

Molecular dynamics simulation Refers to multi-body system consisting of atomicnucleusand electrons, solving Newton's equations of motion. Each nucleus is seen as a movement under the combined action of all other nucleus and electrons. By analyzing the force of every particle in the system, classical or quantum mechanical method is used to solve the position and velocity of individual particles in the system for a certain time, and to determine the state of motion of the particle, then to calculate the structure and properties of the system [1]. This paper describes the basic concepts and methods of molecular dynamics which are comprised of inter-atomic potential function like pair potential and multi-body potentials, time integration algorithm and so and.

Molecular dynamics simulation of interhalogen compounds using two potential models 2. Liquid bromine trifluoride (BrF3) — structure and thermodynamics

1993 ◽  
Vol 71 (12) ◽  
pp. 2189-2193 ◽  
Author(s):  
Vivek Saxena
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Pair Potential ◽  
Dynamics Simulation ◽  
Gaseous State ◽  
Self Diffusion ◽  
Lennard Jones ◽  
Interaction Terms ◽  
Liquid Bromine ◽  
Bromine Trifluoride

This paper reports on the molecular dynamics simulation results of liquid bromine trifluoride (BrF3) at 299, 315, and 363 K. We have assumed that the molecules interact via Lennard–Jones 12–6 site–site pair potential and Lennard–Jones site–site + fractional charges over atomic sites. Lennard–Jones potential parameters of Singer et al. (Mol. Phys. 33, 1757 (1977)) have been used for Br–Br, and F–F interactions and cross interaction terms are calculated using Lorentz–Berthelot mixing rules. Fractional charges are assigned to reproduce the experimentally determined gaseous-state molecular dipole moment. Various structural and thermodynamic properties for liquid state are reported and compared in detail with results from diffraction studies (Mittkin et al. J. Struct. Chem. 28, 60 (1987)). Some mechanical properties such as mean-square force and torque, self-diffusion coefficient have also been calculated. The repulsive part of the proposed atom–atom pair potential is a good approximation since both molecular configurations are in good agreement with experimental results.

scholarly journals Numerical calculation of elastic properties of FCC crystals using molecular dynamics simulation

2021 ◽  
Author(s):  
Robert Szydlowski
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Elastic Constants ◽  
Interatomic Potential ◽  
Linear Thermal Expansion ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Potential Models ◽  
Embedded Atom

The elastic constants and the bulk modulus of six FCC monoatomic metals were calculated using molecular dynamics simulation as functions of temperature. In addition, the coefficients of linear thermal expansion were also calculated for all six metals. A fully functional 3D molecular dynamics code capable of simulating single crystals composed of one type of atom was written for this study. Eight different embedded-atom method (EAM) interatomic potential models were used to simulate the properties of the six metals. The elastic constants were calculated using fluctuation formulas which are functions of both potential energy, as well as the momentum of the particles in the system. It was found that the temperature dependence of elastic constants is not well exhibited by all EAM potentials. However, the eight EAM potentials presented in this study show results comparable to the values and trends of experimental data

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