Structure of supercooled water in clusters and bulk and its relation to the two-state picture of water: Results from the TIP4P-ice model

被引：9

作者：

Gelman Constantin, J. ^{[1
]}

Rodriguez Fris, A. ^{[2
,3
]}

Appignanesi, G. ^{[2
,3
]}

Carignano, M. ^{[4
]}

Szleifer, I. ^{[4
]}

Corti, H. ^{[1
,5
]}

机构：

[1] Univ Buenos Aires, Inst Quim Fis Mat Medio Ambiente & Energia INQUIM, Fac Ciencias Exactas & Nat, Buenos Aires, DF, Argentina

[2] Univ Nacl Sur, Area Fisicoquim, Dept Quim, RA-8000 Bahia Blanca, Buenos Aires, Argentina

[3] Univ Nacl Sur, INQUISUR UNS CONICET, RA-8000 Bahia Blanca, Buenos Aires, Argentina

[4] Northwestern Univ, Dept Biomed Engn & Chem, Life Proc Inst, Evanston, IL 60208 USA

[5] Comis Nacl Energia Atom CNEA, Dept Fis Mat Condensada, Ctr Atom Constituyentes, Buenos Aires, DF, Argentina

来源：

EUROPEAN PHYSICAL JOURNAL E | 2011年 / 34卷 / 11期

基金：

美国国家科学基金会;

关键词：

DYNAMICS; LIQUID;

D O I：

10.1140/epje/i2011-11126-4

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：

The structure of water clusters (H(2)O)(n) (n = 40-200) and bulk water were examined by molecular dynamics simulations using the TIP4P-ice water model. The analysis of the low-temperature structures in terms of the local structure index (LSI) showed a bimodal distribution. This finding supports the two-state picture derived from the analysis of the inherent dynamics of bulk SPC/E water. The water molecules at the outer interface of the coldest clusters are more structured than those in the inner core. The geometrical constraint of the interface forces the surface molecules to lose one neighbor and adopt a local angular distribution of hydrogen bonds resembling that found in the basal plane of ice Ih.

引用

页数：5

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