We present a new approach to evaluating the intracrystalline thermodynamic properties of solid solutions by combining the molecular dynamics (MD) method and a chemical thermodynamic approach. The coordination type of ions in alkali halide solid solutions (A, B)X is classi5ed into 7 types X n (n ؍
✦ LIBER ✦
Thermodynamical evaluation of cascade damage evolution by molecular dynamics calculation
✍ Scribed by K. Morishita; N. Sekimura; T. Toyonaga; S. Ishino
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 329 KB
- Volume
- 191-194
- Category
- Article
- ISSN
- 0022-3115
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## Abstract The geometries of DNA hexamer (5′‐GGAACC‐3′) and DNA 13‐mer (5′‐GCGTACACATGCG‐3′) have been determined by molecular dynamics (MD) simulations using an empirical force field. The central canonical base pair was replaced by a pair of nonpolar base analogues, 2,2′‐bipyridyl and 3‐methyliso