Monte Carlo of Chains with Excluded Volume: Distribution of Intersegmental Distances

1971 ◽  
Vol 54 (12) ◽  
pp. 5338-5345 ◽  
Author(s):  
Z. Alexandrowicz ◽  
Y. Accad
Keyword(s):  
Monte Carlo ◽  
Excluded Volume ◽  
Volume Distribution

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.

scholarly journals Examining metallic glass formation in LaCe:Nb by ion implantation

2017 ◽  
Vol 32 (2) ◽  
pp. 127-135
Author(s):  
Richard Sisson ◽  
Cameron Reinhart ◽  
Paul Bridgman ◽  
Tatjana Jevremovic
Keyword(s):  
Thin Film ◽  
Electron Microscopy ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Metallic Glass ◽  
Metallic Glasses ◽  
Material Characterization ◽  
Volume Distribution ◽  
Molten Metals ◽  
Fast Cooling

In order to combine niobium (Nb) with lanthanum (La) and cerium (Ce), Nb ions were deposited within a thin film of these two elements. According to the Hume-Rothery rules, these elements cannot be combined into a traditional crystalline metallic solid. The creation of an amorphous metallic glass consisting of Nb, La, and Ce is then investigated. Amorphous metallic glasses are traditionally made using fast cooling of a solution of molten metals. In this paper, we show the results of an experiment carried out to form a metallic glass by implanting 9 MeV Nb 3+ atoms into a thin film of La and Ce. Prior to implantation, the ion volume distribution is calculated by Monte Carlo simulation using the SRIM tool suite. Using multiple methods of electron microscopy and material characterization, small quantities of amorphous metallic glass are indeed identified.

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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