Calculation of diffusion coefficient of long chain molecules using molecular dynamics |
| |
| Affiliation: | 1. College of Mining Engineering, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China;2. College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China;3. Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China |
| |
| Abstract: | 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. |
| |
| Keywords: | Diffusion coefficients Forcefields COMPASS UFF Molecular dynamics |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
