Terminology for Modeling and Simulation of Polymers

doi:10.1515/ci-2015-0118

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Terminology for Modeling and Simulation of Polymers

Published/Copyright: February 2, 2015

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From the journal Chemistry International Volume 37 Issue 1

With ubiquitous access to high performance computing, modeling and simulation have become everyday practices supporting more traditional theoretical approaches to developing our understanding of polymers and their properties. Indeed, the prediction of properties and behaviors of materials well before synthesizing molecular systems is a Holy Grail of modern science. While this holds for all areas of chemistry, the role of simulation and modeling in polymers is particularly significant due to the inherent complexity of even “pure” polymer materials. The nearly infinite possibilities to modulate the structure of polymer molecules often make statistical and modeling approaches mandatory, even to gain a rough interpretation of experimental data.

Difficulties developing sound and detailed structural models stem from the extremely broad range of time- and length-scales of polymeric materials, the possible presence of “morphological constraints” (the amount and size of crystalline regions within a semicrystalline polymer, or the degree of nanoparticle dispersion within an amorphous polymer matrix, for example), as well as the important roles played by non-equilibrium states in polymeric materials (quenched amorphous phases, for example). As a consequence, there is an increasing need for the definition of terms which should allow the non-specialist reader of polymer scientific literature to understand the basic modeling vocabulary. This becomes even more important in view of the increasing number of modeling codes accessible to large numbers of graduate students, scientists and technologists, who are often non-specialists and may be misled by fragmentary documentation sent with the codes.

Mosè Casalegno (left) and Tommaso Nicolini discussing the results of an MD simulation. Mosè and Tommaso are presently post-docs in the Meille-Raos group (Structure and modeling of organic materials group) at the “Giulio Natta” Department of Chemistry, Materials and Chemical Engineering of Politecnico di Milano, Milan, Italy.

An important motivation of the current project is to enable chemists, physicists and theoretical chemists working with polymers to attain a common understanding of the terminology in order to foster development in an important field that will underpin much of 21st century polymer science. The prime objective of this project is to provide a list of clear definitions for fundamental terms relevant to the modeling of polymers.

For further information contact the Task Group Chair Stefano V. Meille <valdo.meille@polimi.it>

www.iupac.org/project/2014-014-1-400

Online erschienen: 2015-2-2

Erschienen im Druck: 2015-1-1

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https://doi.org/10.1515/ci-2015-0118