Monte Carlo simulation and self-consistent field theory for a single chain on a diamond lattice

Yuan, X.-F.; Masters, A. J.
May 1991
Journal of Chemical Physics;5/15/1991, Vol. 94 Issue 10, p6908
Academic Journal
Monte Carlo simulations of self-avoiding walks with nearest-neighbor attractions have been performed on a diamond lattice for n≤210, where n is the number of steps. The data are compared with the scaling analysis of Daoud and Jannink and de Gennes, and, as found by previous simulation studies, a crossover exponent greater than the theoretical value is required for a good fit in the good solvent regime, though the theory works much better on the poor solvent side. For good solvent conditions it was found that the results do not accord too well with two-parameter theory, and the theoretical expression of Muthukumur and Nickel fit the data rather poorly. The Domb–Barrett interpolation formulas fit somewhat better. This lends weight to the view that lattice corrections to two-parameter theory are important. Finally the results are compared with a self-consistent field theory over the whole range of solvent conditions. Provided an n-dependent excluded volume parameter was used, fair agreement for many properties could be obtained for both good and poor solvents.


Related Articles

  • Structure and dynamics of polymer brushes near the Θ point: A Monte Carlo simulation. Lai, Pik-Yin; Binder, Kurt // Journal of Chemical Physics;7/1/1992, Vol. 97 Issue 1, p586 

    Grafted polymer layers under variable solvent conditions are studied by Monte Carlo simulations using the bond fluctuation model. Structural information such as monomer density profiles, brush thickness, mean-square displacement of monomers, and positions of the monomers along the chain are...

  • Self-consistent polymer integral equation theory: Comparisons with Monte Carlo simulations and alternative closure approximations. Yethiraj, Arun; Schweizer, Kenneth S. // Journal of Chemical Physics;7/15/1992, Vol. 97 Issue 2, p1455 

    Recently, Schweizer, Honnell, and Curro reported a self-consistent formulation of the polymer reference interaction site model (PRISM) theory for polymer melts. The purpose of this paper is to compare the predictions of this theory to Monte Carlo simulations of hard chains thereby allowing an...

  • Monte Carlo and numerical self-consistent field study of end-tethered polymers in good solvent. Pepin, M.P.; Whitmore, M.D. // Journal of Chemical Physics;12/8/1999, Vol. 111 Issue 22, p10381 

    Reports on a Monte Carlo and numerical self-consistent field study of end-tethered polymers in good solvent. Calculation of properties of teh system as functions of the degree of polymerization and surface density of the chains; Lower limit on the range of surface coverage.

  • A Monte Carlo simulation of polymer/polymer interface in the presence of block copolymer... Seung Hyun Kim; Won Ho Jo // Journal of Chemical Physics;6/22/1999, Vol. 110 Issue 24, p12193 

    Reports that a Monte Carlo simulation for the segregation behavior of symmetric diblock copolymer at the interface between immiscible homopolymers was performed on a simplified lattice model. Simulation results; Self-consistent mean field (SCMF) prediction for the concentration profile across...

  • Numerical self-consistent field study of tethered chains in ...solvent. Baranowski, R.; Whitmore, M.D. // Journal of Chemical Physics;6/15/1998, Vol. 108 Issue 23, p9885 

    Presents a numerical, self-consistent field study of tethered polymers in ...solvent. Examination of the properties; Characterization of the polymer and solvent; Factors determining the properties of tethered polymer layers; Ability of small angle neutron scattering and neutron reflectivity...

  • Properties and structure of crystal-solution interfaces of normal alkane crystals: Influence of solvents. Liu, Xiang-Yang // Journal of Chemical Physics;1/15/1995, Vol. 102 Issue 3, p1373 

    The step energy of the {110} faces of n-paraffin crystals grown from various solutions is measured in thermal roughening experiments, and the values are compared with those calculated using a self-consistent field (SCF) lattice model calculation technique. The results turn out to be in good...

  • Behavior of tethered polyelectrolytes in poor solvents. Zhulina, Ekaterina; Chandralekha Singh // Journal of Chemical Physics;1/15/1998, Vol. 108 Issue 3, p1175 

    Examines the structure and behavior of polyelectrolytes in a poor solvent. Use of scaling theory and two-dimensional self-consistent field calculation; Dependence of transition route on relative solvent quality; Visualization of layer structures through the polymer density profiles.

  • Space Dependent Mean Field Approximation Modelling. Dudek, M.; Grima, J.; Cauchi, R.; Zerafa, C.; Gatt, R.; Zapotoczny, B. // Journal of Statistical Physics;Mar2014, Vol. 154 Issue 6, p1508 

    It is shown that the self-consistency condition which is the basic equation for calculating the mean-field order parameter of any mean-field model Hamiltonian can be replaced by the standard Metropolis Monte Carlo scheme. The advantage of this method is its ease of implementation for both the...

  • Role of elasticity forces in thermodynamics of intercalation compounds: Self-consistent mean-field theory and Monte Carlo simulations. Kalikmanov, V. I.; de Leeuw, S. W. // Journal of Chemical Physics;2/15/2002, Vol. 116 Issue 7, p3083 

    We propose a self-consistent mean-field lattice-gas theory of intercalation compounds based on effective interactions between interstitials in the presence of the host atoms. In addition to short-range screened Coulomb repulsions, usually discussed in the lattice gas models, the present theory...


Read the Article


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

Try another library?
Sign out of this library

Other Topics