Project Details Terminology for modeling and simulation of polymers

Project No.:
2014-014-1-400
Start Date:
01 September 2014
End Date:
Division Name:
Polymer Division
Division No.:
400

Objective

To identify and define the terminology that is in use in modeling and simulation of polymers.

Description

With the ubiquitous accessibility of high performance computing, modeling and simulation have become everyday practices supporting more traditional theoretical approaches to develop 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 even of “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), 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 definition of terms which should allow also the non-specialist reader of polymer scientific literature to understand the basic modeling vocabulary. This is even more important in view of the increasing number of modeling codes accessible to large number of graduate students, scientists and technologists, who often are non-specialists and may be misled by the often fragmentary documentation which comes along with the codes. An additional motivation of the project is to enable chemists, physicists and theoretical chemists working with polymers to attain a common terminological ground and understanding, so as to favor development in this important field which will underpin much of 21st century polymer science. This project therefore has the prime objective of providing a list of clear definitions of fundamental terms relevant to the modeling of polymers.

A list of IUPAC papers that will be considered as possible references includes:

  1. Glossary of terms used in photochemistry, 3rd edition (IUPAC Recommendations 2006), Pure Appl. Chem., 79, 293-465, 2007 (https://dx.doi.org/10.1351/pac200779030293)
  2. Glossary of terms used in theoretical organic chemistry (IUPAC Recommendations 1999), Pure Appl. Chem., 71, 1919-1981, 1999 (https://dx.doi.org/10.1351/pac199971101919)
  3. Glossary of terms used in computational drug design (IUPAC recommendations 1997), Pure Appl. Chem., 69, 1137-1152, 1997 (https://dx.doi.org/10.1351/pac199769051137)
  4. Definitions of terms relating to crystalline polymers (IUPAC Recommendations 2011), Pure Appl. Chem., 83, 1831-1871, 2011 (https://dx.doi.org/10.1351/PAC-REC-10-11-13)
  5. Glossary of terms relating to thermal and thermomechanical properties of polymers (IUPAC Recommendations 2013), Pure Appl. Chem., 85, 1017-1046, 2013 (https://dx.doi.org/10.1351/PAC-REC-12-03-02)

Progress

Jan 2015 – Project announcement published in Chem. Int. Jan-Feb 2015, p. 24; DOI: 10.1515/ci-2015-0118

June 2018 – The project has been making significant and the task group will meet at Macro18 next month.

Page last updated 10 June 2016