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Fourier path integral Monte Carlo in the grand canonical ensemble

✍ Scribed by Gustavo E. López

Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
191 KB
Volume
375
Category
Article
ISSN
0009-2614

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✦ Synopsis

The Fourier path integral formalism was implemented in the grand canonical ensemble and applied to a two-dimensional Lennard-Jones fluid, which is used to model a quantum monolayer. The method was employed to obtain the variation in the density of the monolayer as a function of chemical activity at a fixed temperature. Also, the heat of adsorption was calculated as a function of chemical activity using a modified virial estimator to compute the total energy. The results obtained from the adsorption isotherms suggest that the quantum contribution causes a decrease in the amount of adsorbed material and destabilization of the monolayer.

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Taylor-Expansion Monte Carlo Simulations
Taylor-Expansion Monte Carlo Simulations of Classical Fluids in the Canonical and Grand Canonical Ensemble
✍ Martin Schoen 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 749 KB

In this article the Taylor-expansion method is introduced by which Monte Carlo ( \(\mathrm{MC}\) ) simulations in the canonical ensemble can be speeded up significantly. Substantial gains in computational speed of \(20-40 \%\) over conventional implementations of the \(M C\) technique are obtained o