Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
93 (1990), S. 5167-5171
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
A new approach to the computation of chemical potential and free energy is presented. The basic idea is to correct the underestimate obtained by the particle-removal method. Application of the new technique to several different thermodynamic states of the Lennard-Jones (12,6) fluid shows that it is capable of providing reliable estimates of the chemical potential, even at high density where standard methods encounter computational difficulties.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.458653
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