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

[21] ISOBARIC THERMAL-EXPANSION COEFFICIENTS FOR WATER OVER LARGE TEMPERATURE AND PRESSURE RANGES [J].

IRVINE, TF ;

DUIGNAN, MR .

INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 1985, 12 (04) :465-477

[22] Thermophysical properties of chloropropanes in liquid phase: Experiments and simulations [J].

Jasiok, Bernadeta ;

Chorazewski, Miroslaw ;

Pribylov, Alexander A. ;

Postnikov, Eugene B. ;

Friant-Michel, Pascale ;

Millot, Claude .

JOURNAL OF MOLECULAR LIQUIDS, 2022, 358

[23] Liquid dibromomethane under pressure: a computational study [J].

Jasiok, Bernadeta ;

Chorazewski, Miroslaw ;

Postnikov, Eugene B. ;

Millot, Claude .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, 23 (04) :2964-2971

[24] Anomalous properties of water predicted by the BK3 model [J].

Kiss, Peter T. ;

Baranyai, Andras .

JOURNAL OF CHEMICAL PHYSICS, 2014, 140 (15)

[25] A systematic development of a polarizable potential of water [J].

Kiss, Peter T. ;

Baranyai, Andras .

JOURNAL OF CHEMICAL PHYSICS, 2013, 138 (20)

[26] Transport properties of bulk water at 243-550 K: a Comparative molecular dynamics simulation study using SPC/E, TIP4P, and TIP4P/2005 water models [J].

Lee, Song Hi ;

Kim, Jahun .

MOLECULAR PHYSICS, 2019, 117 (14) :1926-1933

[27] Thermodynamic properties of bulk and confined water [J].

Mallamace, Francesco ;

Corsaro, Carmelo ;

Mallamace, Domenico ;

Vasi, Sebastiano ;

Vasi, Cirino ;

Stanley, H. Eugene .

JOURNAL OF CHEMICAL PHYSICS, 2014, 141 (18)

[28] A singular thermodynamically consistent temperature at the origin of the anomalous behavior of liquid water [J].

Mallamace, Francesco ;

Corsaro, Carmelo ;

Stanley, H. Eugene .

SCIENTIFIC REPORTS, 2012, 2

[29] Rotational and translational dynamics of the SPC/E water model [J].

Meyer, Nadege ;

Piquet, Vincent ;

Wax, Jean-Francois ;

Xu, Hong ;

Millot, Claude .

JOURNAL OF MOLECULAR LIQUIDS, 2019, 275 :895-908

[30] ISOTHERMAL COMPRESSIBILITY OF SPC/E WATER [J].

MOTAKABBIR, KA ;

BERKOWITZ, M .

JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (21) :8359-8362

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