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Calculation of crystal potentials

✍ Scribed by Dimitrios A. Papaconstantopoulos; Wayne R. Slaughter

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
35 KB
Volume
35
Category
Article
ISSN
0010-4655

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πŸ“œ SIMILAR VOLUMES

Preliminary potential energy calculation
Preliminary potential energy calculations of cellulose iΞ± crystal structure
✍ Alvo Aabloo; Alfred D. French πŸ“‚ Article πŸ“… 1994 πŸ› John Wiley and Sons 🌐 English βš– 315 KB

## Abstract Packing energy calculations were used to evaluate various models of IΞ± cellulose, based on unit cell dimensions proposed by Sugiyama et al. Both a rigid‐ring method, PLMR, and a full‐optimization molecular mechanics technique, MM3, were used. The model found to be best with both methods