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.

Full Text
Published version (Free)

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call