Modeling The Structure of Ice as a Problem in Global Minimization
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The structure and properties of liquid water can be modeled with rigid H2O molecules that interact via a simple potential function containing 1/r 6 attractive, 1/r 12 repulsive terms and 1/r (electrostatic) attractive and repulsive terms. In ice I, each water molecule is tetrahedrally surrounded by 4 other water molecules; one OH bond points along each O...O vector. Minimization problem 1: given the molecular packing of ice I, find the low-energy arrangement(s) of OH bonds. Minimization problem 2: find low-energy crystal structures of water, including the one of lowest energy.
KeywordsWater Molecule Minimization Problem Liquid Water IEEE Computer Society Pair Potential
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