Water modeled as an intermediate element between carbon and silicon外文学习材料.pdfVIP

Water modeled as an intermediate element between carbon and silicon. Valeria Molinero and Emily B. Moore Department of Chemistry, University of Utah, 315 South 1400 East, Salt Lake City, UT 84112, U.S.A. e-mail: Valeria.Molinero@utah.edu To appear in Journal of Phyical Chemistry B, “Aqueous solutions and their interfaces” issue. Running Title: Water as an intermediate element between C and Si Corresponding Author: Valeria Molinero, Department of Chemistry, University of Utah, 315 South 1400 East, Salt Lake City, UT 84112, U.S.A. Phone +1801-585-9618, fax +1801-581-4353, e-mail: Valeria.Molinero@utah.edu ABSTRACT Water and silicon are chemically dissimilar substances with common physical properties. Their liquids display a temperature of maximum density, increased diffusivity on compression, they form tetrahedral crystals and tetrahedral amorphous phases. The common feature to water, silicon and carbon is the formation of tetrahedrally coordinated units. We exploit these similarities to develop a coarse-grained model of water (mW) that is essentially an atom with tetrahedrality intermediate between carbon and silicon. mW mimics the hydrogen-bonded structure of water through the introduction of a nonbond angular dependent term that encourages tetrahedral configurations. The model departs from the prevailing paradigm in water modeling: the use of long-ranged forces (electrostatics) to produce short- ranged (hydrogen-bonded) structure. mW has only short-range interactions yet it reproduces the energetics, density and structure of liquid water, its anomalies and phase transitions with comparable or better accuracy than the most popular atomistic models of water, at less than 1% of the computational cost. We conc