Finiteness effects in computer simulation of fluids with spherical boundary conditions
- 20 October 1983
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 50 (3) , 435-452
- https://doi.org/10.1080/00268978300102471
Abstract
After a summary of definitions and some fundamental considerations concerning the definition of density with spherical boundary conditions (SBC), we give a detailed derivation of the finiteness behaviour of potential energy, pressure, and heat capacity. To fit the corresponding expansions, Monte Carlo simulations for a Lennard-Jones fluid with SBC have been carried out for different numbers of particles. Extrapolation to the thermodynamic limit shows excellent agreement with literature.Keywords
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