A
Aneesur Rahman
Researcher at Argonne National Laboratory
Publications - 67
Citations - 14493
Aneesur Rahman is an academic researcher from Argonne National Laboratory. The author has contributed to research in topics: Molecular dynamics & Neutron scattering. The author has an hindex of 43, co-authored 67 publications receiving 13661 citations.
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Crystal structure and pair potentials: A molecular-dynamics study
TL;DR: In this paper, it was shown that different pair potentials lead to different crystal structures, with the use of a Lagrangian which allows for the variation of the shape and size of the periodically repeating molecular-dynamics cell.
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Correlations in the Motion of Atoms in Liquid Argon
TL;DR: In this article, a system of 864 particles interacting with a Lennard-Jones potential and obeying classical equations of motion has been studied on a digital computer (CDC 3600) to simulate molecular dynamics in liquid argon at 94.4 degrees K and a density of 1.374 g.
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Improved simulation of liquid water by molecular dynamics
TL;DR: In this paper, a four-charge model for each molecule and a modification of the prior ''BNS'' interaction was proposed to improve the fidelity of the molecular dynamics simulation, leading to a density maximum near 27°C for the liquid in coexistence with its vapor and to molecular distribution functions in better agreement with x-ray scattering experiments.
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Molecular Dynamics Study of Liquid Water
TL;DR: In this paper, a sample of water, consisting of 216 rigid molecules at mass density 1 gm/cm3, has been simulated by computer using the molecular dynamics technique, subject to an effective pair potential that incorporates the principal structural effects of manybody interactions in real water.
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Molecular-dynamics study of atomic motions in water
Kahled Toukan,Aneesur Rahman +1 more
TL;DR: Using a flexible version of a rigid-molecule model of water, the velocity autocorrelation functions are analyzed to investigate the effect of the liquid milieu on the high-frequency internal modes of molecular motion.