Molecular dynamics simulation of HCl in liquid Ar
✍ Scribed by J.A. Padró; E. Guàrdia
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 478 KB
- Volume
- 70
- Category
- Article
- ISSN
- 0167-7322
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A molecular dynamlcs simulation of CHCI 3 is reported using a 5 x 5 Lennard-Jones atom-atom potential with partial charges at each atomic site. Thermodynamic and spectral properties have been computed for direct comparison with a range of experimental measurements. In general the agreement is good,
## Abstract This paper presents a computational conformational study undertaken to explain the liquid crystalline behaviour of some polyethers with high transition temperature values. The study is based on a very significant number of polymers and copolymers (over 1 400) that were simulated to inve