TITLE

Crystal structures of symmetric Lennard-Jones mixtures

AUTHOR(S)
Vlot, Margot J.; Huitema, Hjalmar E.A.; de Vooys, Arnoud; van der Eerden, Jan P.
PUB. DATE
September 1997
SOURCE
Journal of Chemical Physics;9/15/1997, Vol. 107 Issue 11, p4345
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Performs Monte Carlo simulation methods to examine the structure of the Lennard-Jones crystal mixtures at constant temperature and pressure. Interactions between equal particles in a symmetric model; Parameters representing interaction strength and distance.
ACCESSION #
4299005

 

Related Articles

  • Simulation of crystal growth from Lennard-Jones solutions. Huitema, H.E.A.; van Hengstum, B.; van der Eerden, J.P. // Journal of Chemical Physics;12/8/1999, Vol. 111 Issue 22, p10248 

    Reports on the simulation of crystal growth from solution using the Monte Carlo method in semigrand-isobaric-isothermal ensemble. Growth of crystals in the face-centered-cubic director; Change of teh growth mode from linear to nonlinear.

  • Chain folding in polymer melt crystallization studied by dynamic Monte Carlo simulations. Hu, Wenbing // Journal of Chemical Physics;Sep2001, Vol. 115 Issue 9, p4395 

    The morphological metastability of spontaneous crystallization from the melt of short-chain semiflexible homopolymers was studied through dynamic Monte Carlo simulations of a lattice multiple-chain system. Frictional hindrance for the sliding diffusion of the chains in the crystallites was...

  • Multiple “time step” Monte Carlo. Hetényi, Balázs; Bernacki, Katarzyna; Berne, B. J. // Journal of Chemical Physics;11/8/2002, Vol. 117 Issue 18, p8203 

    We propose a sampling scheme to reduce the CPU time for Monte Carlo simulations of atomic systems. Our method is based on the separation of the potential energy into parts that are expected to vary at different rates as a function of coordinates. We perform n moves that are accepted or rejected...

  • Annihilation kinetics of liquid crystal defects. Liu, Chester; Muthukumar, M. // Journal of Chemical Physics;5/8/1997, Vol. 106 Issue 18, p7822 

    Studies the simulation of the time evolution of liquid crystalline configurations quenched suddenly from an isotropic to a nematic state using the Monte Carlo method. Effect of temperature; Simulations for different values of the elastic moduli ratio; Effect of surface anchoring energy.

  • Molecular simulation of the intercrystalline phase of chain molecules. Balijepalli, Sudhakar; Rutledge, Gregory C. // Journal of Chemical Physics;10/22/1998, Vol. 109 Issue 16, p6523 

    Examines the Monte Carlo computer program simulations of the intercrystalline phase of chain molecules. Impact of sampling topological spaces on population equilibration and chainloop distribution; Effect of realistic model usage on thermodynamic and constitutive quantities; Transition...

  • Orthorhombic phase of crystalline polyethylene: A Monte Carlo study. Martonak, R.; Paul, W.; Binder, K. // Journal of Chemical Physics;6/1/1997, Vol. 106 Issue 21, p8918 

    Presents a classical Monte Carlo simulation of the orthorhombic phase of crystalline polyethylene. Use of an explicit atom force field with unconstrained bond lengths and angles; Development of an algorithm which employs global moves consisting of displacements.

  • Effect of temperature and small-scale defects on the strength of solids. Blumberg Selinger, Robin L.; Wang, Zhen-Gang; Gelbart, William M. // Journal of Chemical Physics;12/15/1991, Vol. 95 Issue 12, p9128 

    Using a statistical-thermodynamic formulation, we investigate the failure of ideal and almost-ideal solids at finite temperature. We propose that the onset of failure in a defect-free crystal is associated with the loss of a metastable minimum in the free energy at a critical value of the...

  • Calculation of helical twisting power for liquid crystal chiral dopants. Cook, Melanie J.; Wilson, Mark R. // Journal of Chemical Physics;1/15/2000, Vol. 112 Issue 3 

    The helical twisting power β[sub M] determines the pitch of the chiral nematic phase produced when a nematic liquid crystal is doped with a low concentration of chiral solute molecules. Molecules with large β[sub M] values have potential applications in electro-optic displays and in...

  • Monte Carlo study of liquid crystal phases of hard and soft spherocylinders. Cuetos, A.; Martı´nez-Haya, B.; Rull, L. F.; Lago, S. // Journal of Chemical Physics;8/8/2002, Vol. 117 Issue 6, p2934 

    We report on a Monte Carlo study of the liquid crystal phases of two model fluids of linear elongated molecules: (a) hard spherocylinders with an attractive square-well (SWSC) and (b) purely repulsive soft spherocylinders (SRS), in both cases for a length-to-breadth ratio L[sup *] = 5. Monte...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

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

Try another library?
Sign out of this library

Other Topics