Orientational ordering in the mixed crystal Ar[sub 1--x](N[sub 2])[sub x]: A molecular dynamics

Raugei, Simone; Cardini, Gianni
May 1997
Journal of Chemical Physics;5/15/1997, Vol. 106 Issue 19, p8196
Academic Journal
Studies the mixed crystal Ar[sub 1-x](N[sub 2])[sub x] by molecular dynamics simulations in the NPT ensemble. Transition to a plastic fcc phase shown by the low temperature alpha phase; Orientational order in the alpha phase; Orientational ordering the in the Beta phase.


Related Articles

  • Erratum: 'Molecular dynamics simulations of a Gay-Berne nematic liquid crystal: Elastic... Stelzer, Joachim; Trebin, Hans-Rainer // Journal of Chemical Physics;7/22/1997, Vol. 107 Issue 4, p1295 

    Presents a correction of errors contained in the article 'Molecular Dynamics Simulations of a Gay-Berne Nematic Liquid Crystal: Elastic Properties from Direct Correlation Functions,' by the authors, published in the 'Journal of Chemical Physics' periodical. Use of a wrong total correlation...

  • Melting of two-dimensional colloidal crystals: A simulation study of the Yukawa system. Naidoo, Kevin J.; Schnitker, Jurgen // Journal of Chemical Physics;2/15/1994, Vol. 100 Issue 4, p3114 

    The two-dimensional melting transition of charged polystyrene spheres in aqueous colloidal suspension has been studied by molecular dynamics simulation of a screened Coulomb system. Some central predictions of the Kosterlitz–Thouless–Halperin–Nelson–Young theory of...

  • The anisotropic free energy of the Lennard-Jones crystal-melt interface. Morris, James R.; Song, Xueyu // Journal of Chemical Physics;8/15/2003, Vol. 119 Issue 7, p3920 

    We have calculated the free energy of the crystal-melt interface for the Lennard-Jones system as a function of crystal orientation, near zero pressure, by examining the roughness of the interface using molecular dynamic simulations. The anisotropy is weak, but can be accurately resolved using...

  • Molecular dynamics simulation of the linear low-density polyethylene crystallization. Zhang, Xiu-bin; Li, Ze-sheng; Lu, Zhong-yuan; Sun, Chia-chung // Journal of Chemical Physics;8/22/2001, Vol. 115 Issue 8 

    By means of molecular dynamics simulation, the crystallization process of the copolymer (ethylene-co-propene) with different branch distributions is studied at the molecular level. It is shown that subglobules formed at the branch sites along the copolymer chains and subsequently coalesced into...

  • Molecular simulation of crystal growth in n-eicosane. Waheed, N.; Lavine, M. S.; Rutledge, G. C. // Journal of Chemical Physics;2/1/2002, Vol. 116 Issue 5, p2301 

    Molecular dynamics is used to obtain crystal growth rates for a model n-alkane. A united atom model of bulk n-eicosane exhibits an observable phase change from an amorphous phase to a close-packed hexagonal phase, in the presence of a crystal surface. Rates are calculated from the translation of...

  • Molecular dynamics simulations of a Gay–Berne nematic liquid crystal: Elastic properties from direct correlation functions. Stelzer, Joachim; Longa, Lech; Trebin, Hans-Rainer // Journal of Chemical Physics;8/22/1995, Vol. 103 Issue 8, p3098 

    We report molecular dynamics simulations of a Gay–Berne nematic liquid crystal at constant temperature and density/pressure using the generalization of an algorithm recently proposed by Toxvaerd [Phys. Rev. E 47, 343 (1993)]. On the basis of these simulations the absolute values of the...

  • Simulation of bulk phases formed by polyphilic liquid crystal dendrimers. Ilnytskyi, J. M.; Lintuvuori, J. S.; Wilson, M. R. // Condensed Matter Physics;Sep2010, Vol. 13 Issue 3, p1 

    A coarse-grained simulation model for a third generation liquid crystalline dendrimer (LCDr) is presented. It allows, for the first time, for a successful molecular simulation study of a relation between the shape of a polyphilic macromolecular mesogen and the symmetry of a macroscopic phase....

  • Atomistic Modeling of Solidification Phenomena Using the Phase-Field-Crystal Model. Humadi, Harith; Ofori-Opoku, Nana; Provatas, Nikolas; Hoyt, Jeffrey // JOM: The Journal of The Minerals, Metals & Materials Society (TM;Sep2013, Vol. 65 Issue 9, p1103 

    In recent years, a fundamental understanding of solidification and its behavior has been gained through molecular dynamics simulations and the phase-field method, the first of which is limited to short time scales and the latter of which does not represent interface and elastoplastic properties...

  • Conformational distribution functions extracted from residual dipolar couplings: A hybrid model based on maximum entropy and molecular field theory. Stevensson, Baltzar; Sandström, Dick; Maliniak, Arnold // Journal of Chemical Physics;8/1/2003, Vol. 119 Issue 5, p2738 

    This paper describes a new approach for analysis of residual dipolar couplings (RDCs). The method, which focuses on construction of the conformational distribution function, is applied to 4-n-pentyl-4'-cyanobiphenyl in the nematic phase. The RDCs are calculated from a trajectory generated in a...


Read the Article


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

Try another library?
Sign out of this library

Other Topics