The simulation of transport processes using the method of molecular dynamics. Self-diffusion coefficient
β Scribed by V. Ya. Rudyak; A. A. Belkin; D. A. Ivanov; V. V. Egorov
- Book ID
- 111465927
- Publisher
- Springer
- Year
- 2008
- Tongue
- English
- Weight
- 248 KB
- Volume
- 46
- Category
- Article
- ISSN
- 0018-151X
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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.