Title :
Mathematical Modeling to Study the Dynamics of a Molecule
Author :
Sharma, Nitin ; Shakya, Madhvi
Author_Institution :
Dept. of Math., MANIT, Bhopal, India
Abstract :
Molecular dynamics simulation computes the motions of individual molecules in models of solids, liquids and gases, which describe how positions, velocities, and orientations change with time. In present study an attempt has been made for mathematical modeling and dynamical study of a diatomic molecule. Here we consider a fluid system (water) for a diatomic molecule O2 and then we modeled it and simulated it, by using finite difference Heun´s method for studying the behavior of the motions of the molecule. This model incorporates the important parameters like acceleration, intermolecular force, frictional force and random force. Here we used Heun method to solve the given model.
Keywords :
finite difference methods; friction; intermolecular forces; molecular dynamics method; oxygen; solvent effects; water; H2O; O2; acceleration; diatomic molecule; finite difference Heun method; fluid system; frictional force; intermolecular force; molecular dynamics simulation; random force; solvent effect; Acceleration; Biological system modeling; Computational modeling; Equations; Fluid dynamics; Mathematical model; Mathematics; Potential energy; Solid modeling; White noise; Covariance matrix; Potential energy function; Weiner process; White noise;
Conference_Titel :
Advances in Recent Technologies in Communication and Computing, 2009. ARTCom '09. International Conference on
Conference_Location :
Kottayam, Kerala
Print_ISBN :
978-1-4244-5104-3
Electronic_ISBN :
978-0-7695-3845-7
DOI :
10.1109/ARTCom.2009.149
