Monte Carlo calculation of the thermodynamic properties of water

被引：0
|
作者：
A. V. Teplukhin
机构：
[1] Russian Academy of Sciences,Institute of Mathematical Problems of Biology
来源：
Journal of Structural Chemistry | 2013年 / 54卷
关键词：
water; simulation; Monte Carlo; NpT; parallel computing; REMC;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The Monte Carlo method and parallel computing are used to calculate the thermodynamic properties of water (density, heat capacity, compressibility, thermal expansion coefficient, and static dielectric constant) in a wide range of temperatures (from 70 K to 530 K) at constant (atmospheric) pressure. Four groups of computational experiments are carried out, each for its own model of the water molecule: TIP3P (Jorgensen et al., 1983), SPC/E (Berendsen et al., 1987), TIP4P/2005 (Abascal&Vega, 2005), and TIP5P-E (Rick, 2004). An additional calculation based on the replica exchange method is conducted for the TIP4P/2005 model. A comparison of the calculated properties of water with experimental data suggests that the TIP4P/2005 model can provide highly realistic computer simulation results for water and aqueous solutions.
引用
收藏
页码：221 / 232
页数：11
相关论文
共 50 条
  • [41] Thermodynamic study of water intrusion in hydrophobic zeolites by Monte Carlo simulations
    Cailliez, Fabien
    Desbiens, Nicolas
    Boutin, Anne
    Demachy, Isabelle
    Trzpit, Mickaël
    Soulard, Michel
    Patarin, Joël
    Fuchs, Alain H.
    Studies in Surface Science and Catalysis, 2008, 174 (0A) : 683 - 688
  • [42] Calculation of thermodynamic properties of helium using path integral Monte Carlo simulations in the NpT ensemble and ab initio potentials
    Marienhagen, Philipp
    Meier, Karsten
    JOURNAL OF CHEMICAL PHYSICS, 2024, 161 (22):
  • [43] A Monte Carlo calculation of the change in dosimetric properties on the usage of heavy water for boron neutron capture therapy
    Lee, W
    Kim, EH
    Cho, GS
    Lee, SH
    FRONTIERS IN NEUTRON CAPTURE THERAPY, VOLS 1 AND 2, 2001, : 1225 - 1229
  • [44] CALCULATION OF THE THERMODYNAMIC FUNCTION OF SOME LIQUID-CRYSTALS BY THE MONTE-CARLO METHOD
    SARKISSYAN, AT
    YAILOYAN, SM
    MOLECULAR CRYSTALS AND LIQUID CRYSTALS SCIENCE AND TECHNOLOGY SECTION A-MOLECULAR CRYSTALS AND LIQUID CRYSTALS, 1994, 241 : 31 - 36
  • [45] CALCULATION OF THERMODYNAMIC FUNCTIONS IN ZEOLITES OF ADSORBED ALKANES USING MONTE-CARLO METHOD
    KRETSCHMER, RG
    FIEDLER, K
    ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-LEIPZIG, 1977, 258 (06): : 1045 - 1058
  • [46] Magnetic and thermodynamic properties of thin films superlattice: A Monte Carlo study
    Belhamra, S.
    Masrour, R.
    Jabar, A.
    THIN SOLID FILMS, 2020, 711 (711)
  • [47] Application of Monte Carlo Method in Recharge Calculation of Underground Water Resources
    Zhou Zhen-min
    PEEA 2011, 2011, 23
  • [48] Monte Carlo calculations of thermodynamic properties of deuterium under high pressures
    Levashov, P. R.
    Filinov, V. S.
    Botan, A.
    Bonitz, M.
    Fortov, V. E.
    JOINT 21ST AIRAPT AND 45TH EHPRG INTERNATIONAL CONFERENCE ON HIGH PRESSURE SCIENCE AND TECHNOLOGY, 2008, 121
  • [49] Monte Carlo Simulation of the Thermodynamic Properties of Hydrogen Plasma with the Wigner Function
    Larkin, A. S.
    Filinov, V. S.
    HIGH TEMPERATURE, 2019, 57 (05) : 609 - 616
  • [50] INTRINSIC-VISCOSITY, THERMODYNAMIC PROPERTIES, AND MONTE-CARLO STUDIES
    MUNK, P
    GUTIERREZ, BO
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1979, (APR): : 263 - 263
12345