TITLE

Collapse of a ring polymer: Comparison of Monte Carlo and Born-Green-Yvon integral equation results

AUTHOR(S)
Taylor, Mark P.; Mar, James L.
PUB. DATE
March 1997
SOURCE
Journal of Chemical Physics;3/22/1997, Vol. 106 Issue 12, p5181
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Studies the equilibrium properties of an isolated ring polymer using a Born-Green-Yvon integral equation and Monte Carlo simulation. Composition of the model polymer; Computation of intramolecular site-site distribution functions and the resulting configurational and energetic properties over a wide range of temperatures.
ACCESSION #
4180965

 

Related Articles

  • Monte Carlo simulations and integral equation theory for the structure of telechelic polymers. Bong June Sung; Yethiraj, Arun // Journal of Chemical Physics;10/1/2003, Vol. 119 Issue 13, p6916 

    The structure of telechelic polymers is investigated using off-lattice Monte Carlo simulations and the polymer reference interaction site model (PRISM) integral equation theory. The polymer molecules are modeled as tangent-sphere freely-jointed chains where all beads interact via a hard sphere...

  • A Born–Green–Yvon equation for flexible chain-molecule fluids. I. General formalism and numerical results for short hard-sphere chains. Taylor, Mark P.; Lipson, J. E. G. // Journal of Chemical Physics;2/1/1995, Vol. 102 Issue 5, p2118 

    The Born–Green–Yvon approach is used to construct an integral equation for the site–site distribution functions describing the microscopic equilibrium structure of a fluid of flexible chain molecules. The multisite distribution functions appearing in this formally exact...

  • Polymer–particle mixtures: Depletion and packing effects. Doxastakis, M.; Chen, Y. -L.; Guzmán, O.; de Pablo, J. J. // Journal of Chemical Physics;5/15/2004, Vol. 120 Issue 19, p9335 

    The structure of polymers in the vicinity of spherical colloids is investigated by Monte Carlo simulations and integral equation theory. Polymers are represented by a simple bead-spring model; only repulsive Lennard-Jones interactions are taken into account Using advanced trial moves that alter...

  • Athermal stiffness blends: A comparison of Monte Carlo simulations and integral equation theory. Weinhold, Jeffrey D.; Kumar, Sanat K.; Singh, Chandralekha; Schweizer, Kenneth S. // Journal of Chemical Physics;12/1/1995, Vol. 103 Issue 21, p9460 

    Off-lattice Monte Carlo computer simulations and numerical polymer reference interaction site model (PRISM) integral equation calculations were performed to quantitatively probe the origins of entropic corrections to Flory–Huggins theory for athermal polymer blends with stiffness...

  • Orientation-dependent integral equation theory for a two-dimensional model of water. Urbicˇ, T.; Vlachy, V.; Kalyuzhnyi, Yu. V.; Dill, K. A. // Journal of Chemical Physics;3/22/2003, Vol. 118 Issue 12, p5516 

    We develop an integral equation theory that applies to strongly associating orientation-dependent liquids, such as water. In an earlier treatment, we developed a Wertheim integral equation theory (IET) that we tested against NPT Monte Carlo simulations of the two-dimensional Mercedes Benz model...

  • Hard-sphere fluids inside spherical, hard pores. Grand canonical ensemble Monte Carlo calculations and integral equation approximations. Sloth, Peter // Journal of Chemical Physics;7/15/1990, Vol. 93 Issue 2, p1292 

    Density profiles and partition coefficients are obtained for hard-sphere fluids inside hard, spherical pores of different sizes by grand canonical ensemble Monte Carlo calculations. The Monte Carlo results are compared to the results obtained by application of different kinds of integral...

  • Integral equation study of parallel hard spherocylinders. Caillol, J. M.; Weis, J. J. // Journal of Chemical Physics;6/15/1989, Vol. 90 Issue 12, p7403 

    The hypernetted chain (HNC) and Percus–Yevick (PY) integral equations are solved numerically for parallel hard spherocylinders of length-to-width ratios L/σ ranging from 0.5 to 5.0. The PY virial pressure is in excellent agreement with Monte Carlo data. The HNC equation gives evidence...

  • Background and bridge functions for the homonuclear hard diatomic fluid. Lomba, E.; Lombardero, M.; Abascal, J. L. F. // Journal of Chemical Physics;6/15/1989, Vol. 90 Issue 12, p7330 

    The Monte Carlo method has been used to compute the coefficients of the spherical harmonic expansion of the function y=g exp(βu) for a hard diatomic fluid. The ‘‘series’’ function S(12) is also computed from MC data by means of an integral equation procedure. Thus,...

  • Structure of short polymers at interfaces: A combined simulation and theoretical study. Goel, Teena; Patra, Chandra N.; Ghosh, Swapan K.; Mukherjee, Tulsi // Journal of Chemical Physics;9/8/2004, Vol. 121 Issue 10, p4865 

    The structure of polymers confined between surfaces is studied using computer simulation and a density functional approach. The simple model system considers the polymer molecule as a pearl necklace of freely jointed hard spheres, having attractions among the beads, confined between attractive...

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