Anomalous high resolution N.M.R. line-widths in plastic crystals |
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| Authors: | AV Chadwick JW Forrest AM Grimwood JH Strange |
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| Institution: | 1. Faculty of Natural Sciences , University of Kent , Canterbury, Kent, U.K.;2. Faculty of Natural Sciences , University of Kent , Canterbury, Kent, U.K.;3. Plastics Section , Building Research Station, Garston, Watford, Herts;4. Watford Grammar School for Girls , Watford, Herts |
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| Abstract: | An optimized version of the force bias scheme is presented for the Monte Carlo simulation of water in which the random walk of the individual molecule is biased in the direction of the force and torque acting on the molecule. A new criterion is developed to judge the efficiency of sampling the configuration space by studying the translational and rotational diffusion of individual molecules during the random walk. The force bias method is compared with the uniform sampling method using ST2 water as an example, and with molecular dynamics. Similarities and differences between molecular dynamics and Monte Carlo are discussed with respect to pair correlations and energy distributions. |
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