The calculation of free energies of point defects in ionic crystals
β Scribed by J.H. Harding
- Publisher
- Elsevier Science
- Year
- 1985
- Weight
- 880 KB
- Volume
- 131
- Category
- Article
- ISSN
- 0378-4363
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π SIMILAR VOLUMES
## Abstract The incorporation of explicit ions to mimic the effect of ionic strength or to neutralize the overall charge on a system in free energy calculations using molecular dynamics simulations is investigated. The difference in the free energy of hydration between two triosephosphate isomerase
The topological theory of defects assigns a charge to every point defect exhibited by nematic liquid crystals. Complex phenomena have been observed in capillary tubes involving the appearance and the disappearance of periodic arrays of defects with alternating sign of the charge. Here we move a step