A new order parameter for tetrahedral configurations
- 1 February 1998
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 93 (3) , 511-518
- https://doi.org/10.1080/002689798169195
Abstract
A new order parameter, S, is introduced to test for tetrahedral configurations. It is applied to analyse the results of three simulations: (1) molecular dynamics simulation of ice Ih (hexagonal ice) at 200 K, using the SPC/E water potential; (2) Monte Carlo simulation of aqueous solution of methane, using the OPLS methane potential and the TIP4P water potential; and (3) Monte Carlo simulation of Lennard-Jones spheres. The quasi-tetrahedral configurations of water molecules in different states can be adequately described using S.Keywords
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