Generator matrix and Monte Carlo treatments of simple chains with excluded volume. Asymmetry and overall expansion of finite chains

1981 ◽  
Vol 14 (5) ◽  
pp. 1485-1490 ◽  
Author(s):  
Wayne L. Mattice
Keyword(s):  
Monte Carlo ◽  
Excluded Volume ◽  
Generator Matrix

An Application of Flory-Huggins Lattice Theory Through Molecular Simulation

1992 ◽  
Vol 278 ◽  
Author(s):  
Cun Feng Fan
Keyword(s):  
Monte Carlo ◽  
Binary Mixture ◽  
Temperature Dependence ◽  
Coordination Number ◽  
Interaction Parameter ◽  
Lattice Theory ◽  
Excluded Volume ◽  
Heat Of Mixing ◽  
Fundamental Parameters ◽  
Pairwise Interactions

AbstractFundamental parameters in the Flory-Huggins theory of binary mixture, including the heat of mixing associated with pairwise interactions ( Δw12) and the coordination number, z, are calculated through molecular simulations. The pair energies (w11, w22, w12) are obtained by averaging a large number of configurations generated by a Monte Carlo approach which includes the constraints associated with excluded volume. The temperature dependence of the interaction parameter X is obtained from this study.

Approximation of the structure factor for nonspherical hard bodies using polydisperse spheres

2013 ◽  
Vol 46 (4) ◽  
pp. 1008-1016 ◽  
Author(s):  
Steen Hansen
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Size Distribution ◽  
Structure Factor ◽  
Spherical Symmetry ◽  
Approximate Expression ◽  
Moderate Deviation ◽  
Distribution Functions ◽  
Distance Distribution ◽  
Excluded Volume

A new method for approximation of the structure factor for nonspherical hard bodies is suggested. It is shown that for moderate deviation from spherical symmetry the structure factor may be approximated by the structure factor for a size distribution of spheres. The distribution of spheres should be selected to give agreement between the excluded volume distance distribution functions for the two cases. As the excluded volume distance distribution may be calculated by Monte Carlo simulation for any particle and as a semi-analytical expression exists for the excluded volume distance distribution of a size distribution of spheres, it should be possible to apply the method to any shape of molecule. For ellipsoids of axial ratios between 0.5 and 2.0 a simple approximate expression is given for the parameters of the matching size distribution.

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