Atomistic Modelling and Simulation (AMS)
Calculation of diffusion coefficient of long chain molecules using molecular dynamics
T. Chakraborty, A. Hens, S. Kulashrestha, N. C. Murmu, P. Banerjee.
Physica E, 69, 371-377, (2015)
Molecular dynamics (MD) is a powerful tool for calculating several thermo-physical properties of wide range of materials. In this study, the diffusivities (D) of two widely used long chain molecules MHA and ODT are calculated at various temperatures using MD simulations coupled with Einstein relationship. Four different kinds of forcefields COMPASS, UFF, CVFF and PCFF are employed in the MD simulation and the results are compared. Diffusivity values are evaluated in a humid environment in presence of water molecules.