Simulation of free energy without particle insertion in the NPT ensemble
Authors:
PETER BEREOLOS a;
JULIAN TALBOT a;
KWANG-CHU CHAO a
| Affiliation: | a School of Chemical Engineering, Purdue University, West Lafayette, USA |
DOI:
10.1080/00268979609482562
Publication Frequency:
24 issues per year
Subjects:
Atomic & Nuclear Physics;
Chemical Physics;
Group Theory;
Mathematical Physics;
Physical Chemistry;
Quantum Mechanics;
Theoretical Physics;
Thermodynamics & Kinetic Theory;
Formats available:
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Abstract
A temperature perturbation method for a direct Monte Carlo simulation of the residual free energy is extended to the isothermal—isobaric ensemble. Unlike many other free energy or phase equilibrium methods, particle insertion is avoided. At the same time, the usual Boltzmann sampling is maintained. The results show excellent agreement with equations of state and thermodynamic integration for fluids of hard dumbbells and linear chains of tangent hard spheres. The results cover states at which insertion techniques fail.
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