Simulated annealing polymerization: A general algorithm for preparing atomistic model structures of amorphous polymers

Michael Wurmstein, Sriramvignesh Mani, Rajesh Khare

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

The quest for new polymers with specialized properties surges onward to fill the inherent industrial demand for materials with novel applications. The combinatorial approach of experimentally synthesizing and characterizing new polymers becomes increasingly expensive and time consuming for any project requiring an appreciable library of polymer systems. However, molecular modeling can provide insights into the relationship between the structure and properties of polymeric systems, issuing guidance for further investigation. Such an approach, for example, can be used to design polyacrylate copolymer membranes for efficient separation of alcohol-water mixtures for biofuels production. Previously, molecular models of linear chains and fully cured cross-linked epoxy have been created through polymerizing a mixture of monomers in simulations. For copolymer systems of interest here, however, each type of reacting monomer pair has a different reaction probability, thus rendering usage of simple polymerization algorithms based on uniform reaction probabilities inappropriate. The long term goal of this work is to create a general algorithm that accounts for specific chemical reactivity considerations while preparing model structures of amorphous polymers.

Original languageEnglish
Title of host publicationStudent Poster Sessions 2014 - Core Programming Area at the 2014 AIChE Annual Meeting
PublisherAIChE
Pages43
Number of pages1
ISBN (Electronic)9781510812734
StatePublished - 2014
EventStudent Poster Sessions 2014 - Core Programming Area at the 2014 AIChE Annual Meeting - Atlanta, United States
Duration: Nov 16 2014Nov 21 2014

Publication series

NameStudent Poster Sessions 2014 - Core Programming Area at the 2014 AIChE Annual Meeting

Conference

ConferenceStudent Poster Sessions 2014 - Core Programming Area at the 2014 AIChE Annual Meeting
CountryUnited States
CityAtlanta
Period11/16/1411/21/14

Fingerprint Dive into the research topics of 'Simulated annealing polymerization: A general algorithm for preparing atomistic model structures of amorphous polymers'. Together they form a unique fingerprint.

Cite this