TY - JOUR
T1 - Simulation of phase states for water in nanoscale systems by molecular dynamics method
AU - Cheng, Chin Hsiang
AU - Chang, Hsiu Wen
N1 - Funding Information:
The study is supported by the National Science Council of Taiwan, the Republic of China through the grant NSC91-2212-E-036-004. Partial support of this study by Tatung University under grant B91-M05-033 is also appreciated. Visualization of molecules is performed by using a MD visualization program (pvwin.exe), which is kindly provided by Professor Shigeo Maruyama of Department of Mechanical Engineering, The University of Tokyo.
PY - 2004/11
Y1 - 2004/11
N2 - Molecular dynamics (MD) method is adopted to predict the kinematic behavior of water molecules in various equilibrium states. The range of states considered in the present simulation covers the saturated liquid-vapor mixture region, near-critical region, and supercritical region. Translational and angular velocities as well as the locations of all the molecules can be predicted at any instant when the inertial and external forces acting on the molecules have been determined. The interactive forces between molecules are determined based on Carravetta-Clementi (CC) potential. Based on the data of position and velocity vectors of the molecules at any instant, the variations in potential, kinetic, and total energies of the system during the simulation process toward equilibrium in an (NVT) or (NVE) ensemble are investigated, and some statistic quantities have been evaluated by ensemble averaging. The present simulation results for the near-critical region tend to confirm the data provided by Ohara and Aihara [S. Kotake, C.L. Tien (Ed.), Molecular and Microscale Heat Transfer, Begell House, New York, 1994, p. 132; Trans. JSME, Ser. B 60 (1994) 146].
AB - Molecular dynamics (MD) method is adopted to predict the kinematic behavior of water molecules in various equilibrium states. The range of states considered in the present simulation covers the saturated liquid-vapor mixture region, near-critical region, and supercritical region. Translational and angular velocities as well as the locations of all the molecules can be predicted at any instant when the inertial and external forces acting on the molecules have been determined. The interactive forces between molecules are determined based on Carravetta-Clementi (CC) potential. Based on the data of position and velocity vectors of the molecules at any instant, the variations in potential, kinetic, and total energies of the system during the simulation process toward equilibrium in an (NVT) or (NVE) ensemble are investigated, and some statistic quantities have been evaluated by ensemble averaging. The present simulation results for the near-critical region tend to confirm the data provided by Ohara and Aihara [S. Kotake, C.L. Tien (Ed.), Molecular and Microscale Heat Transfer, Begell House, New York, 1994, p. 132; Trans. JSME, Ser. B 60 (1994) 146].
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U2 - 10.1016/j.ijheatmasstransfer.2004.06.018
DO - 10.1016/j.ijheatmasstransfer.2004.06.018
M3 - Article
AN - SCOPUS:4644232399
SN - 0017-9310
VL - 47
SP - 5011
EP - 5020
JO - International Journal of Heat and Mass Transfer
JF - International Journal of Heat and Mass Transfer
IS - 23
ER -