Article ID Journal Published Year Pages File Type
5412251 Journal of Molecular Liquids 2012 15 Pages PDF
Abstract
► Structural versus thermal fluctuations in ambient and supercooled water. ► Simulations show a bimodal distribution as low- (LDL) and high-density (HDL) liquid in the inherent (0 K) structure. ► The experimental bimodality is smeared out in simulations due to lack of many-body cooperativity and van der Waals interaction. ► We analyze density fluctuations in terms of normal and anomalous contributions to the isothermal compressibility. ► Simulations should reproduce the temperature dependence of the isothermal compressibility to describe structural LDL-HDL fluctuations and H-bond dynamics.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Authors
, , ,