Interface molecular dynamics simulations of liquid water = 표면에서의 물분자 구조에 대한 이론적 연구

Molecular Dynamics Simulations have been carried out for liquid-vapor interface of water at T=300K and ρ=1g/㎤. The system studied consists of 222 ST2 particles in a free cluster. Verlet algorithm$^1$, with Shake procedures$^2$ to handle internal constraints, is used to integrate the classical equation of motion. Orientational structuring near the surface is studied through an angle distribution function. The self-diffusion coefficients have been calculated for bulk region and for interface region. The value of bulk water is 2.87㎠/s, that of interface water is 3.11㎠/s. The significantly larger D value in the interface region can be understood qualitatively by the fact that here the water molecules form fewer hydrogen bonds than those in bulk water.
Advisors
Jhon, Mu-Shikresearcher전무식researcher
Publisher
한국과학기술원
Issue Date
1990
Identifier
67099/325007 / 000881289
Language
eng
Description

학위논문(석사) - 한국과학기술원 : 화학과, 1990.2, [ iv, 35 p. ]

URI
http://hdl.handle.net/10203/32570
Link
http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=67099&flag=t
Appears in Collection
CH-Theses_Master(석사논문)
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