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Monte Carlo molecular modeling
About: Monte Carlo molecular modeling is a research topic. Over the lifetime, 11307 publications have been published within this topic receiving 409122 citations.
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TL;DR: In this article, a formal physical cluster theory for an imperfect gas, valid for an arbitrary definition of a ''physical cluster'' is described and the role of the definition of the physical cluster is stressed.
Abstract: A formal physical cluster theory for an imperfect gas, valid for an arbitrary definition of a ``physical cluster,'' is described The role of the definition of the physical cluster is stressed For a particular definition of the physical cluster, which may be appropriate in nucleation theory, the Helmholtz free energy of 13‐, 43‐, 60‐, 70‐, 80‐, 87‐, and 100‐atom argon clusters is calculated in the classical limit for temperatures ranging from absolute zero to 100°K using Monte Carlo techniques It is found that a cluster's free energy is almost independent of its definition provided that the definition is reasonable and the temperature is sufficiently low The results are compared with the predictions using the harmonic approximation
378 citations
TL;DR: A BRDF model that combines several advantages of the various empirical models currently in use, which has intuitive parameters, is anisotropic, conserves energy, is reciprocal, has an appropriate non-Lambertian diffuse term, and is well-suited for use in Monte Carlo renderers is presented.
Abstract: We present a BRDF model that combines several advantages of the various empirical models currently in use. In particular, it has intuitive parameters, is anisotropic, conserves energy, is reciprocal, has an appropriate non-Lambertian diffuse term, and is well-suited for use in Monte Carlo renderers.
373 citations
TL;DR: In this article, a Monte Carlo method for the calculation of thermodynamic properties in the isothermal-isobaric ensemble is described, and the accuracy attainable in estimates of the excess properties is discussed in terms of statistical fluctuations in various calculated quantities and the advantages and disadvantages of the method are examined in relation to calculations by the more familiar constant-volume method.
Abstract: A Monte Carlo method for the calculation of thermodynamic properties in the isothermal-isobaric ensemble is described. Application is made to the calculation of excess thermodynamic properties (enthalpy, volume and Gibbs free energy) of binary mixtures of Lennard-Jones 12–6 liquids. Comparison is made with the predictions of a number of theories of liquid mixtures; the so-called van der Waals one-fluid model and the variational theory of Mansoori and Leland are both found to give excellent results. The accuracy attainable in estimates of the excess properties is discussed in terms of statistical fluctuations in various calculated quantities and the advantages and disadvantages of the method are examined in relation to calculations by the more familiar constant-volume method.
371 citations
01 Nov 1997-Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms
TL;DR: In this paper, an algorithm for Monte Carlo simulation of coupled electron-photon transport is described, where electron and positron tracks are generated by means of PENELOPE, a mixed procedure developed by Baro et al.
Abstract: An algorithm for Monte Carlo simulation of coupled electron-photon transport is described. Electron and positron tracks are generated by means of PENELOPE, a mixed procedure developed by Baro et al. [Nucl. Instr. and Meth. B 100 (1995) 31]. The simulation of photon transport follows the conventional, detailed method. Photons are assumed to interact via coherent and incoherent scattering, photoelectric absorption and electron-positron pair production. Photon interactions are simulated through analytical differential cross sections, derived from simple physical models and renormalized to reproduce accurate attenuation coefficients available from the literature. The combined algorithm has been implemented in a FORTRAN 77 computer code that generates electron-photon showers in arbitrary materials for the energy range from ∼1 GeV down to 1 keV or the binding energy of the L-shell of the heaviest element in the medium, whichever is the largest. The code is capable of following secondary particles that are generated within this energy range. The reliability of the algorithm and computer code is demonstrated by comparing simulation results with experimental data and with results from other Monte Carlo codes.
367 citations
TL;DR: This paper presents simple conditions which ensure the convergence of two widely used versions of MCMC, the Gibbs sampler and Metropolis-Hastings algorithms.
367 citations