Thermophysical properties of the SPC/E model of water between 250 and 400 K at pressures up to 1000 MPa

被引：3

作者：

Jasiok, Bernadeta ^{[1
]}

Pribylov, Alexander A. ^{[2
]}

Postnikov, Eugene B. ^{[3
]}

Friant-Michel, Pascale ^{[4
]}

Millot, Claude ^{[4
]}

机构：

[1] Univ Silesia Katowice, Inst Chem, Ul 9 Szkolna, PL-40006 Katowice, Poland

[2] Southwest State Univ, 50 Let Oktyabrya St,94, Kursk 305040, Russia

[3] Kursk State Univ, Dept Theoret Phys, Radishcheva St 33, Kursk 305000, Russia

[4] Univ Lorraine, CNRS, LPCT, Blvd Aiguillettes,BP 70239, F-54000 Nancy, France

来源：

FLUID PHASE EQUILIBRIA | 2024年 / 584卷

关键词：

Liquid water; SPC/E model; Molecular dynamics simulation; High pressure; Heat capacity; Isobaric expansion coefficient; Isothermal compressibility; Speed of sound; MOLECULAR-DYNAMICS SIMULATION; THERMODYNAMIC PROPERTIES; DIFFUSION-COEFFICIENT; TRANSPORT-PROPERTIES; TEMPERATURE; STATE; COMPRESSIBILITY; LIQUIDS; BULK;

D O I：

10.1016/j.fluid.2024.114118

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

This work explores the thermophysical properties of the SPC/E model of water at temperatures between 250 and 400 K and at pressure from 0.1 to 1000 MPa. From a series of Molecular Dynamics simulations (in the NPT ensemble and also in the NVT ensemble), the constant pressure and constant volume heat capacity, the isobaric expansion coefficient, the isothermal compressibility, and the speed of sound are obtained from fluctuation formulas and thermodynamic numerical derivatives and compared with available experimental data.

引用

页数：8

共 53 条

[1] A general purpose model for the condensed phases of water: TIP4P/2005 [J].

Abascal, JLF ;

Vega, C .

JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (23)

[2] Thermodynamic, Diffusional, and Structural Anomalies in Rigid-Body Water Models [J].

Agarwal, Manish ;

Alam, Mohammad Parvez ;

Chakravarty, Charusita .

JOURNAL OF PHYSICAL CHEMISTRY B, 2011, 115 (21) :6935-6945

[3]

Allen M., 1987, COMPUTER SIMULATION

[4] Plastic crystal phases of simple water models [J].

Aragones, J. L. ;

Vega, C. .

JOURNAL OF CHEMICAL PHYSICS, 2009, 130 (24)

[5] EXISTENCE OF A DENSITY MAXIMUM IN EXTENDED SIMPLE POINT-CHARGE WATER [J].

BAEZ, LA ;

CLANCY, P .

JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (11) :9837-9840

[6] THE MISSING TERM IN EFFECTIVE PAIR POTENTIALS [J].

BERENDSEN, HJC ;

GRIGERA, JR ;

STRAATSMA, TP .

JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (24) :6269-6271

[7] THERMODYNAMICS AND QUANTUM CORRECTIONS FROM MOLECULAR-DYNAMICS FOR LIQUID WATER [J].

BERENS, PH ;

MACKAY, DHJ ;

WHITE, GM ;

WILSON, KR .

JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (05) :2375-2389

[8] Thermodynamic properties of twelve liquids between 20 degrees and 80 degrees and up to 12000 kgm per sq cm [J].

Bridgman, PW .

PROCEEDINGS OF THE AMERICAN ACADEMY OF ARTS AND SCIENCES, 1913, 49 (1/10) :3-114

[9] The ice/water interface: Density-temperature phase diagram for the SPC/E model of liquid water [J].

Bryk, T ;

Haymet, ADJ .

MOLECULAR SIMULATION, 2004, 30 (2-3) :131-135

[10] TEMPERATURE AND PRESSURE EFFECT ON THE THERMODYNAMIC COEFFICIENT (@V/@T)OF WATER [J].

Bulavin, L. A. ;

Rudnikov, E. G. .

UKRAINIAN JOURNAL OF PHYSICS, 2023, 68 (02) :122-131

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