TY - JOUR
T1 - A molecular dynamics study on surface properties of supercooled water
AU - Lü, Yongjun
AU - Wei, Bingbo
PY - 2006/10
Y1 - 2006/10
N2 - Molecular dynamics simulations were performed to study the surface properties of water in a temperature range from 228 to 293 K by using the extended simple point charge (SPC/E) and four-site TIP4P potentials. The calculated surface tension increases with the decrease of temperature, and moreover the slopes of the surface tension-temperature curves show a weak rise below 273 K, whereas no obvious anomalies appear near 228 K, which accords with the previous experiments. Compared with the measured values, the SPC/E potential shows a good agreement, and the TIP4P potential underestimates the surface tension. The main reason for that may be the reasonable description of the surface structure of supercooled water for the SPC/E. When simulating the orientation distributions of water molecules near the surface, the SPC/E potential produces higher ordering and larger surface potentials than the TIP4P potential.
AB - Molecular dynamics simulations were performed to study the surface properties of water in a temperature range from 228 to 293 K by using the extended simple point charge (SPC/E) and four-site TIP4P potentials. The calculated surface tension increases with the decrease of temperature, and moreover the slopes of the surface tension-temperature curves show a weak rise below 273 K, whereas no obvious anomalies appear near 228 K, which accords with the previous experiments. Compared with the measured values, the SPC/E potential shows a good agreement, and the TIP4P potential underestimates the surface tension. The main reason for that may be the reasonable description of the surface structure of supercooled water for the SPC/E. When simulating the orientation distributions of water molecules near the surface, the SPC/E potential produces higher ordering and larger surface potentials than the TIP4P potential.
KW - Molecular dynamics simulation
KW - Supercooled water
KW - Surface tension
UR - http://www.scopus.com/inward/record.url?scp=33845361765&partnerID=8YFLogxK
U2 - 10.1007/s11433-006-2019-6
DO - 10.1007/s11433-006-2019-6
M3 - 文章
AN - SCOPUS:33845361765
SN - 1672-1799
VL - 49
SP - 616
EP - 625
JO - Science in China, Series G: Physics, Mechanics and Astronomy
JF - Science in China, Series G: Physics, Mechanics and Astronomy
IS - 5
ER -