Molecular dynamics studies on the structure of methanol-water solutions of NaCl
β Scribed by Ewa Hawlicka; Dorota Swiatla-Wojcik
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 678 KB
- Volume
- 195
- Category
- Article
- ISSN
- 0301-0104
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Molecular dynamics simulations have been performed for 8 methanol-water solutions using rigid and flexible potential models. The heat capacity, the radial distribution fbnctions and potential mean force obtained by MD simulations were compared to previous simuhuions and experimental results. Special
## Abstract An __ab initio__ quantum mechanical charge field molecular dynamics simulation was carried out for one methanol molecule in water to analyze the structure and dynamics of hydrophobic and hydrophilic groups. It is found that water molecules around the methyl group form a cageβlike struct
We carried out NPT ensemble classical molecular dynamics simulation of water in solid, liquid and gaseous state. The simulations were performed for two density cases-normal (r ΒΌ 1 g/cm 3 ) and lowered density (r ΒΌ 0:25 g/cm 3 ), for several values of temperature. The calculated structural and dynami
The enthalpies of dissolution of NaCl in aqueous solutions of isomeric butanediols 1,2-Ε½ . Ε½ . Ε½ . butanediol 1,2BD , 2,3-butanediol 2,3BD , 1,3-butanediol 1,3BD , and 1,4-butanediol Ε½ . 4 1,4BD were measured within the whole available range of salt concentrations. The standard enthalpies of solutio
Computer simulations of an initially disordered molecular fluid composed of water and methane exhibit a phase-separation into a cylindrical core of methane molecules surrounded by an aqueous phase. A water/methane/methanol system also supports two phases, with only a weak preferential salvation of t