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Current Trends in Polymer Science   Volumes    Volume 2 
Abstract
Molecular dynamics: a powerful tool for the evaluation of conformational dielectric properties of polymer chains
Evaristo Riande, Enrique Saiz
Pages: 1 - 45
Number of pages: 45
Current Trends in Polymer Science
Volume 2 

Copyright © 1997 Research Trends. All rights reserved

ABSTRACT
 
Molecular Dynamics procedures (MD) are frequently been used nowadays for the calculation of many properties of a wide variety of systems, including polymer chains. The basic idea of the MD approach is very appealing. Indeed, being able to follow the trajectories of the atoms forming the system under study while they are subject to random thermal motions within a force field that reproduces all the forces acting over them (ie. van der Waals and Coulombic interactions, bond stretching, angle bending, rotational barriers, etc.), should provide a very good picture of the actual behavior of the system, and could consequently be used to compute almost any conceivable macroscopic magnitude. By this procedure, both dynamic and equilibrium properties can thus be obtained, and their values can be correlated with the microscopic structure of the sample. However, MD calculations also present some inconveniences. Among these, the amount of computer power required is probably the one best known. A judicious choice of the parameters defining the force field to be used for a given system could also be a problem, although there are some multipurpose force fields that could be employed for the most frequent molecules. A more subtle difficulty arises from the fact that most commercially available MD packages provide only compiled programs, which behave as real black boxes that are fed with the molecular structure of the sample and the numerical values of a few parameters, from which they produce the final results with the user having no control (and sometimes no knowledge) of the algorithms employed. This paper presents an overview of the MD procedures, explaining the foundations and working operation of some of the most popular algorithms. Several examples of applications to compute both dynamic and equilibrium properties of polymer chains and their model compounds are also included.
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