Monte Carlo Simulations of Water under Supercritical Conditions. II. Convergence Characteristics and the System Size Effects
Keyword(s):
Abstract The size dependence and convergence rates of thermodynamic averages during Monte Carlo simulations of supercritical water in a wide range of densities have been analysed and compared with simulations under normal conditions. It is shown that the fluctuations of internal energy (enthalpy) in NPT-ensemble Monte Carlo simulations of high-temperature water are strongly correlated with fluctuations of volume and the convergence of the thermodynamic averaging under such conditions depends on the frequency of volume-changing moves and may be considerably improved by increasing this frequency by a factor of 3 - 10 relative to generally accepted values
2005 ◽
Vol 123
(20)
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pp. 204501
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2015 ◽
Vol 119
(47)
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pp. 26628-26635
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2015 ◽
Vol 143
(11)
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pp. 114113
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