Configurational temperature for systems with constraints
A general method is developed for constructing configurational expressions for the temperature of systems with constraints. As an example, this method is applied to molecular systems with bonding constraints, and an explicit formula for the temperature, in terms of only the configurational variables of the system, is derived. This formula is tested against molecular-dynamics simulations for freely jointed Lennard-Jones 8-mer chains and Monte Carlo simulations for a system of diatomic Lennard-Jones molecules.
Lue
L
Physical and Chemical Properties Division, M/S 838, National Institute of Standards and Technology, 325 Broadway, Boulder, Colorado 80303-3328, USA.
Evans
DJ