Molecular dynamics simulation of conformational equilibrium of 1,2-dichloroethane
β Scribed by C. Millot; J.L. Rivail
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 466 KB
- Volume
- 43
- Category
- Article
- ISSN
- 0167-7322
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The conformational equilibrium of 1,2-dichloroethane (DCE) in 19 different media (vapour phase, liquid, solutions in n-hexane, n-heptane, carbon tetrachloride, benzene, toluene, ethyl benzene (EB), carbon disulphide, diethyl ether, bromoform, chloroform, dichloromethane, pyridine, acetone, methanol-
We present a non-equilibrium molecular dynamics simulation of 125 methane molecules using a variant of the isokinetic "sllod" algorithm. The shear viscosity, pressure and internal energy of methane in a dense, supercritical fluid state (temperature 285.7 K and mass density 0.288 g/cm3) are calculate
## Abstract **Summary:** The results of classical molecular simulations of cellulose oligomers are presented here. The conformations of the chains in the high temperature melt, room temperature quenched melt and gas phase are compared with respect to various geometrical parameters including square