Monte Carlo computer simulation of small clusters of methane, ethane, and their mixture

Vishnyakov, Aleksey; Piotrovskaya, Elena M.
January 1997
Journal of Chemical Physics;1/22/1997, Vol. 106 Issue 4, p1593
Academic Journal
Presents Monte Carlo simulation results for small clusters of ethane, methane and methane-ethane equimolar mixture. Radial profiles of local density, energy, electric potential and normal component of Irving-Kirkwood pressure tensor; Local orientational distribution of the molecules of ethane.


Related Articles

  • Corrigendum: Two-Dimensional Ordering of Solute Nanoclusters at a Close-Packed Stacking Fault: Modeling and Experimental Analysis. Kimizuka, Hajime; Kurokawa, Shu; Yamaguchi, Akihiro; Sakai, Akira; Ogata, Shigenobu // Scientific Reports;7/17/2015, p10496 

    Corrections to the figures of orientational order parameters and Monte Carlo method in the article “Two-Dimensional Ordering of Solute Nanoclusters at a Close-Packed Stacking Fault: Modeling and Experimental Analysis" that was published in the December 4, 2014 issue is presented.

  • A microcanonical Monte Carlo method for simulating vibrationally excited molecules embedded in... Marks, Alison J. // Journal of Chemical Physics;5/1/1997, Vol. 106 Issue 17, p6977 

    Examines a microcanonical Monte Carlo method for simulating vibrationally excited molecules embedded in clusters. Qualitative description of the microcanonical sampling method; Microcanonical sampling for weakly bound heteroclusters; Monte Carlo method for estimating vibrational frequencies.

  • Quantum Monte Carlo study of the H[sup -] impurity in small helium clusters. Casalegno, Mose'; Casalegno, Mose; Mella, Massimo; Morosi, Gabriele; Bressanini, Dario // Journal of Chemical Physics;1/1/2000, Vol. 112 Issue 1 

    We report ground state energies and structural properties for small helium clusters ([sup 4]He) containing a H[sup -] impurity computed by means of variational and diffusion Monte Carlo methods. Except for [sup 4]He[sub 2]H[sup -] that has a noticeable contribution from collinear geometries...

  • Critical cluster size and droplet nucleation rate from growth and decay simulations of Lennard-Jones clusters. Vehkama¨ki, Hanna; Ford, Ian J. // Journal of Chemical Physics;3/1/2000, Vol. 112 Issue 9 

    We study a single cluster of Lennard-Jones atoms using a novel and physically transparent Monte Carlo simulation technique. We compute the canonical ensemble averages of the grand canonical growth and decay probabilities of the cluster, and identify the critical cluster, the size for which the...

  • Theoretical study on the structure of Na[sup +]-doped helium clusters: Path integral Monte Carlo calculations. Nakayama, Akira; Yamashita, Koichi // Journal of Chemical Physics;6/22/2000, Vol. 112 Issue 24 

    The microscopic structure of Na[sup +]-doped helium clusters (Na[sup +]·He[sub N]) is investigated by employing the path integral Monte Carlo (PIMC) method. Our primary interest is in determining the nature of superfluidity in these clusters by examining the temperature and size dependences...

  • Structure and energetics of small helium clusters: Quantum simulations using a recent... Lewerenz, Marius // Journal of Chemical Physics;3/15/1997, Vol. 106 Issue 11, p4596 

    Describes the accurate ground state energies and structural properties for small clusters of helium computed with diffusion quantum Monte Carlo method combined with the high quality trial wave functions. Diffuse wave functions characteristic of the clusters; Three particle correlation function...

  • Energetics of carbon clusters C[sub 8] and C[sub 10] from all-electron quantum Monte Carlo... Shlyakhter, Yuri; Sokolova, Svetlana; Luchow, Arne; Anderson, James B. // Journal of Chemical Physics;6/8/1999, Vol. 110 Issue 22, p10725 

    Determines the energetics of carbon clusters in several configurations in all-electron fixed-node quantum Monte Carlo calculations (FN-QMC). Total energies for carbon clusters from binding energies together with the energies of free carbon atoms; Three carbon structures; Computation of time...

  • Evaluating free energy, enthalpy, and entropy of protonated water clusters by a grand canonical Monte Carlo simulation. Kusaka, Isamu; Oxtoby, David W. // Journal of Chemical Physics;12/8/2000, Vol. 113 Issue 22 

    We report the results of a Monte Carlo simulation of ion clusters using the polarizable model potentials for hydronium ion and a water molecule proposed by Kozack and Jordan [J. Chem. Phys. 96, 3120 (1992); 96, 3131 (1992)]. The grand canonical Monte Carlo simulation aided by the umbrella...

  • Phase Separation of Electrons Strongly Coupled with Phonons in Cuprates and Manganites. Alexandrov, A. S. // Journal of Superconductivity & Novel Magnetism;Feb2009, Vol. 22 Issue 2, p95 

    Recent advanced Monte Carlo simulations have not found superconductivity and phase separation in the Hubbard model with on-site repulsive electron–electron correlations. We argue that microscopic phase separations in cuprate superconductors and colossal magnetoresistance (CMR) manganites...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics