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Modeling The Structure of Ice as a Problem in Global Minimization

  • Jan Hermans
Chapter
  • 218 Downloads
Part of the The IMA Volumes in Mathematics and its Applications book series (IMA, volume 94)

Abstract

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.

Keywords

Water Molecule Minimization Problem Liquid Water IEEE Computer Society Pair Potential 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer Science+Business Media New York 1997

Authors and Affiliations

  • Jan Hermans
    • 1
  1. 1.Department of Biochemistry and BiophysicsUniversity of North CarolinaChapel HillUSA

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