Application of the clustering method in molecular dynamics simulation of the diffusion coefficient
β Scribed by Qingzhi Liu; Yangdong Hu
- Book ID
- 107510141
- Publisher
- SP Science Press
- Year
- 2008
- Tongue
- English
- Weight
- 252 KB
- Volume
- 7
- Category
- Article
- ISSN
- 1672-5182
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The self-diffusion coefficient D of water in ferrierite at an average density of 6.6 molecules per unit cell and 298 K has been computed from a molecular dynamics simulation and the Einstein relation. The estimated value of D is 0.5 x 10mJ cm's\_ ' and agrees with experimental results.
## Abstract With CarβParrinello molecular dynamics simulations the elementary reaction steps of the electrolysis of bulk water are investigated. To simulate the reactions occurring near the anode and near the cathode, electrons are removed or added, respectively. The study focuses on the reactions