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5. Molecular simulation of polymers
Polymer chains within a plastic material assume an equilibrium configuration known as a statistical ball . Such an arrangement of chains can be compared to a "dish of spaghetti". This particular form of statistical pelota implies two important notions for characterizing the appearance of polymer chains and, subsequently, for being able to model the polymer material:
the spherical shape of chains, implicit in the term pelota ;
the statistical aspect.
What we mean by the term "statistical pelota" is that polymer chains adopt a very large number of configurations, each...
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Molecular simulation of polymers
Bibliography
- (1) - - https://www.nobelprize.org/nobel_prizes/chemistry/laureates/2013/ .
- (2) - JENSEN (F.) - Introduction to Computational Chemistry Computational...
Software tools
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Commercial code: Materials Studio by Biovia, Dassault Systemes : https://www.3ds.com/products-services/biovia/products/molecular-modeling-simulation/biovia-materials-studio/
Free code: OCTA...
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