TY - GEN
T1 - Simulated annealing polymerization
T2 - Student Poster Sessions 2014 - Core Programming Area at the 2014 AIChE Annual Meeting
AU - Wurmstein, Michael
AU - Mani, Sriramvignesh
AU - Khare, Rajesh
PY - 2014
Y1 - 2014
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84958525080&partnerID=8YFLogxK
M3 - Conference contribution
AN - SCOPUS:84958525080
T3 - Student Poster Sessions 2014 - Core Programming Area at the 2014 AIChE Annual Meeting
SP - 43
BT - Student Poster Sessions 2014 - Core Programming Area at the 2014 AIChE Annual Meeting
PB - AIChE
Y2 - 16 November 2014 through 21 November 2014
ER -