Relaxation dynamics and power spectra of liquid water: a molecular dynamics simulation study

被引：2

作者：

Prasad, Mahabir ^{[1
]}

English, Niall J. ^{[2
]}

Nath Chakraborty, Somendra ^{[1
]}

机构：

[1] Sikkim Univ, Dept Chem, Gangtok 737102, Sikkim, India

[2] Univ Coll Dublin, Sch Chem & Bioproc Engn, Dublin, Ireland

来源：

MOLECULAR PHYSICS | 2020年 / 118卷 / 16期

关键词：

TIP4P; 2005 water model; hydrogen bond; molecular dynamics; HYDROGEN-BOND DYNAMICS; X-RAY; SUPERCOOLED WATER; METHANE HYDRATE; SPECTROSCOPY; TEMPERATURE; TIP4P/2005; DENSITY; MODEL;

D O I：

10.1080/00268976.2020.1733117

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present molecular dynamics simulations of liquid water at normal and supercooled conditions. Autocorrelation functions (ACFs) of several structural quantities and their fourier transforms are obtained and analysed. Structural correlations and relaxation times increase linearly with degree of supercooling. Power spectra of ACFs show increase in librational motion of liquid water with cooling. These modes intensify with supercooling because of structuring and ordering of water molecules. Overall, liquid water structure is homogenous over the temperatures and pressures studied and undergoes fluctuation-dissipation in its local-density variations [English and Tse, Phys. Rev. Lett. 106, 037801 (2011)].

引用

页数：9

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[1] Orientational relaxation dynamics of liquid water studied by molecular dynamics simulation
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[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 1999, 103 (18): : 3699 - 3705
[2] Molecular dynamics simulation of liquid water
Gu, JD
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[J]. ACTA CHIMICA SINICA, 1996, 54 (04) : 331 - 337
[3] Volumetric relaxation in simple liquid: Molecular dynamics simulation
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