Molecular Dynamics Study of the Structure and Dynamics of Water in Cylindrical Pores
β Scribed by Hartnig, C.; Witschel, W.; Spohr, E.
- Book ID
- 125534311
- Publisher
- American Chemical Society
- Year
- 1998
- Tongue
- English
- Weight
- 134 KB
- Volume
- 102
- Category
- Article
- ISSN
- 0022-3654
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
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
Molecular dynamics calculations of hydrated zinc ion show the formation of a stable octahedral hydration shell around the Zn 2ΓΎ ion. The OH bond lengths in the octahedral molecules are longer than outside the shell by 0.02 A A and correspondingly the OH stretching modes are shifted downwards by abou