Positional and orientational configurational temperatures from computer simulation

摘要

We define two configurational temperatures associated with the positional r~N and orientational ω~N portions of the configurational phase space of the molecules in a system according to Hirschfelder's hypervirial theorem, and implement their calculation by Monte Carlo and molecular dynamics simulations. We use a simple quadrupolar Lennard-Jones fluid at normal conditions and the TIP4P model at low temperature to illustrate the use of these quantities to test the correctness of Monte Carlo simulation protocols, and as a new tool in the study of the poorly understood behavior of supercooled water.