- The Radial Distribution Functions of the Scaled OSS2 Water
- The Radial Distribution Functions of the Scaled OSS2 Water
- ㆍ 저자명
- Lee. Song Hi
- ㆍ 간행물명
- 대한화학회지
- ㆍ 권/호정보
- 2012년|56권 6호|pp.669-672 (4 pages)
- ㆍ 발행정보
- 대한화학회
- ㆍ 파일정보
- 정기간행물|ENG| PDF텍스트
- ㆍ 주제분야
- 기타
Classical molecular dynamics (MD) simulations using a scaled OSS2 potential originally derived from ab initio calculations are used to study the radial distribution functions of water. The original OSS2 water potential is shown to represent a glassy or an ice at ambient temperature, but the diffusion coefficient increases on increasing the temperature of the system or decreasing the density. This suggests scaling the OSS2 potential. The O-O, O-H, and H-H radial distribution functions and the corresponding coordination numbers for the scaled OSS2 potential, obtained by MD simulation, are in good agreement with the experiment results and calculations for the SPC/E water potential over a range of temperatures.