Topic
Overlapping distribution method
About: Overlapping distribution method is a research topic. Over the lifetime, 3 publications have been published within this topic receiving 111 citations.
Papers
TL;DR: In this paper, the authors apply two independent methods to determine chemical potentials locally, the overlapping distribution method of Shing and Gubbins and thermodynamic integration from an Einstein crystal, to the same Monte Carlo simulation.
Abstract: In this paper we apply two independent methods to determine chemical potentials locally, the overlapping distribution method of Shing and Gubbins and thermodynamic integration from an Einstein crystal, to the same Monte Carlo simulation The system is a Lennard–Jones crystal with a surface near the melting point We demonstrate that the overlapping distribution method results in reliable free energies in the surface region, whereas thermodynamic integration is preferable for the bulk part of the system In this way we succeeded to check, for the first time, chemical equilibrium between surface and bulk Such a consistency check is essential whenever one uses Monte Carlo or molecular dynamics simulations to study equilibrium properties of crystal surfaces, since relaxation times easily exceed acceptable simulation times
5 citations
TL;DR: In this paper, the authors generalize the overlapping-distribution method of Bennett to histograms of Rosenbluth weights and present a scheme to estimate chemical potentials of chain molecules that is a direct generalization of the Shing-Gubbins scheme for simple molecules.
Abstract: The chemical potential of continuously deformable chain molecules can be estimated by measuring the average Rosenbluth weight associated with the virtual insertion of a molecule. We show how to generalize the overlapping-distribution method of Bennett to histograms of Rosenbluth weights. In this way we arrive at a scheme to estimate chemical potentials of chain molecules that is a direct generalization of the Shing-Gubbins scheme for simple molecules. In particular, our overlapping-distribution method has the nice diagnostic feature that it can detect systematic sampling problems that may occur for long chains and high densities. We apply the method to the computation of the chemical potential of flexible chains of hard spheres and find that, for the systems studied, systematic sampling errors are less important than statistical errors.
TL;DR: In this paper, a new method is proposed to calculate the free energy of a crystal of rigid molecules, which is slightly different from the method [L. A. Baez and P. Clancy (Mol. Phys.
Abstract: Free energy calculations of different phases are necessary to establish the thermodynamically stable phase in simulations. A new method is proposed to calculate the free energy of a crystal of rigid molecules, which is slightly different from the method [L. A. Baez and P. Clancy (Mol. Phys. 86, 385, (1995)]. The new method is applied to the ice phase of the TIP4P model for H2O [W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983)]. The free energy of the liquid and gas phase are calculated as well, using different methods as the Widom method, overlapping distribution method, and thermodynamic integration. The melting point of the proton ordered ice Ih of the TIP4P model at atmospheric pressure is found to be Tm=214(±6) K and the boiling point Tb=363(±3) K.
Related Topics (5)
Performance Metrics
| Year | Papers |
|---|---|
| 1999 | 1 |
| 1997 | 1 |
| 1994 | 1 |