TITLE

The diagonal bond method: A new lattice polymer model for simulation study of block copolymers

AUTHOR(S)
Dotera, Tomonari; Hatano, Akira
PUB. DATE
November 1996
SOURCE
Journal of Chemical Physics;11/8/1996, Vol. 105 Issue 18, p8413
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
A new lattice model for Monte Carlo simulations of dense polymer melts, developed in the spirit of Verdier–Stockmayer algorithm on square and simple cubic lattices, is presented. By introducing diagonals of squares and cubes as bonds, the lattice model acquires a large number of configurations and wiggling local moves. While it maintains the excluded volume interactions of monomers, it allows bond crossings and phantom moves, which result in a high mobility of polymers. For an application, we carry out simulations of symmetric A–B block copolymer melts and observe a first-order transition. We also show the stretching of the chains, namely, the non-Gaussian character, as a function of temperature. A quicker evolution towards thermal equilibrium enables us to form an ordered tricontinuous double-diamond (OTDD) phase for linear A–B–C triblock copolymers and a new cylindrical phase for star A–B–C triblock copolymers. © 1996 American Institute of Physics.
ACCESSION #
7624858

 

Related Articles

  • Effects of field on temperature-induced segregation and folding of polymer chains. Foo, Grace M.; Pandey, R.B. // Journal of Chemical Physics;3/22/1999, Vol. 110 Issue 12, p5993 

    Studies the effects of field on temperature-induced segregation and folding of polymer chains. Use of a hybrid simulation method in the study; Increase in the amplitude of folding linked to reduction of temperature.

  • Enhanced sampling in simulations of dense systems: The phase behavior of collapsed polymer globules. Paul, W.; Mu¨ller, M. // Journal of Chemical Physics;7/8/2001, Vol. 115 Issue 2 

    Slow relaxation due to dense packing encumbers the simulation of a variety of many particle systems like, for instance, collapsed polymers (folded proteins) or structural glasses. We propose to overcome this problem by a new algorithm, assigning each particle a fourth space coordinate and...

  • The shape of ring polymers. Bishop, Marvin; Michels, J. P. J. // Journal of Chemical Physics;1/15/1985, Vol. 82 Issue 2, p1059 

    Ring and linear polymers, with an without excluded volume, have been studied by Brownian dynamics. The shape of the polymers was investigated by calculating the principal orthogonal components of the radius of gyration. Ring polymers are found to be more spherical than linear ones. (AIP)

  • Cubic lattice model simulation of an entangled polymer system. Naghizadeh, J.; Kovac, J. // Journal of Chemical Physics;3/15/1986, Vol. 84 Issue 6, p3559 

    The motion of nonintersecting chains on a cubic lattice with a super lattice of obstacles is simulated. Center-of-mass diffusion coefficients as well as the end-to-end vector relaxation times are measured both in ordered and random obstacle fields. Severe differences in dynamical quantities...

  • Translational diffusion of chain polymers. I. Improved variational bounds. Fixman, Marshall // Journal of Chemical Physics;4/1/1986, Vol. 84 Issue 7, p4080 

    Variational estimates of an upper bound to the diffusion constant have been obtained from equilibrium simulations of Gaussian and cubic lattice chains. The trial functions that represent the deformation of the chain due to the external force have been inferred from the previous dynamical...

  • SIMULATING the Aging Adhesives. Ferrand, Damien; Schwotzer, Willi; Käser, Fabian; Roduit, Bertrand // Adhesives & Sealants Industry;Feb2008, Vol. 15 Issue 2, p19 

    The article looks on the application of kinetics for the prediction of the longevity of adhesives. The kinetics applied is consist of chemiluminescence and isoconversional kinetics. The chemiluminescence can monitor the oxidative degradation of polymers and it is more effective than any other...

  • Molecular dynamics study of diffusion in bidisperse polymer melts. Barsky, Sandra // Journal of Chemical Physics;2/15/2000, Vol. 112 Issue 7 

    Molecular dynamics simulations of the diffusion coefficient of systems of polydisperse chains are presented. Each system consists of two lengths of chain of chemically identical flexible polymers. The mean square displacement of the center of mass of each species is measured as a function its...

  • Simulation of dense amorphous polymers by generating representative atomistic models. Curcó, David; Alemán, Carlos // Journal of Chemical Physics;8/1/2003, Vol. 119 Issue 5, p2915 

    A method for generating atomistic models of dense amorphous plymers is presented. The generated models can be used as starting structures of Monte Carlo and molecular dynamics simulations, but also are suitable for the direct evaluation physical properties. The method is organized in a two-step...

  • Polymer dynamics in linear mixed flow. Dua, Arti; Cherayil, Binny J. // Journal of Chemical Physics;9/15/2003, Vol. 119 Issue 11, p5696 

    Recent simulations by Chu et al. [Phys. Rev. E 66, 011915 (2002)] on the behavior of bead-spring and bead-rod models of polymers in linear mixed flows (flows with unequal amounts of extension and rotation) are compared with the predictions of a finitely extensible Rouse model that was used...

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