PSim Simulations Used in Inverse Tapered Block Copolymer Research

Boulder, Colorado - September 6, 2017:

PSim Simulations Used in Inverse Tapered Block Copolymer Research

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July 10, 2017

 

Using theory and simulation, research reported in Unique Phase Behavior of Inverse Tapered Block Copolymers: Self-Consistent Field Theory and Molecular Dynamics Simulations examines the microphase-separated structures of inverse tapered block copolymers (BCP) and explores their unique phase behavior. Tech-X's PSim software was instrumental in enabling the rapid exploration of the unique phase diagrams for these inverse tapered BCPs and comparing to molecular dynamics simulations which provide detailed polymer configurations but at a much larger computational cost. The inverse taper region of these BCPs provides another adjustable parameter that can allow systems to display phases at monomer volume fractions and segregation strengths that are not possible in traditional linear BCPs.

Brown, Jonathan R., Youngmi Seo, Scott W. Sides, and Lisa M. Hall. "Unique Phase Behavior of Inverse Tapered Block Copolymers: Self-Consistent Field Theory and Molecular Dynamics Simulations." Macromolecules 50, no. 14 (2017): 5619-5626. DOI: 10.1021/acs.macromol.7b00522. Pre-print version.

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