Predicting polymeric crystal structures by evolutionary algorithms

The recently developed evolutionary algorithm USPEX proved to be a tool that enables accurate and reliable prediction of structures. Here we extend this method to predict the crystal structure of polymers by constrained evolutionary search, where each monomeric unit is treated as a building block wi...

Full description

Saved in:
Bibliographic Details
Published in:The Journal of chemical physics 2014-10, Vol.141 (15), p.154102-154102
Main Authors: Zhu, Qiang, Sharma, Vinit, Oganov, Artem R, Ramprasad, Ramamurthy
Format: Article
Language:English
Subjects:
Crystal structure
Evolutionary algorithms
Genetic algorithms
Glycolic acid
Polyethylenes
Polymers
Polyvinyl chloride
Predictions
Vinylidene fluoride
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The recently developed evolutionary algorithm USPEX proved to be a tool that enables accurate and reliable prediction of structures. Here we extend this method to predict the crystal structure of polymers by constrained evolutionary search, where each monomeric unit is treated as a building block with fixed connectivity. This greatly reduces the search space and allows the initial structure generation with different sequences and packings of these blocks. The new constrained evolutionary algorithm is successfully tested and validated on a diverse range of experimentally known polymers, namely, polyethylene, polyacetylene, poly(glycolic acid), poly(vinyl chloride), poly(oxymethylene), poly(phenylene oxide), and poly (p-phenylene sulfide). By fixing the orientation of polymeric chains, this method can be further extended to predict the structures of complex linear polymers, such as all polymorphs of poly(vinylidene fluoride), nylon-6 and cellulose. The excellent agreement between predicted crystal structures and experimentally known structures assures a major role of this approach in the efficient design of the future polymeric materials.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4897337