Abstract
A new sampling technique is proposed for the isothermal-isobaric (T, P, N) ensemble Monte Carlo computer simulation. The new method selects the volume perturbations by using the partial derivative of the volume with respect to the internal energy. Test calculations on the Lennard-Jones fluid show significant improvements over the conventionally used method.
Original language | English |
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Pages (from-to) | 1075-1082 |
Number of pages | 8 |
Journal | Molecular Physics |
Volume | 48 |
Issue number | 5 |
DOIs | |
State | Published - Apr 1983 |
Externally published | Yes |