Computationally-Driven Design of Advanced Block Polymer Nanomaterials

Project Personnel

Glenn Fredrickson

Principal Investigator

University of California, Santa Barbara

Email

Kevin Dorfman

University of Minnesota, Twin Cities

Email

Frank Bates

University of Minnesota, Twin Cities

Email

Kris Delaney

University of California, Santa Barbara

Email

Marc Hillmyer

University of Minnesota, Twin Cities

Email

Funding Divisions

Division of Materials Research (DMR)

Block polymers are attractive for creating advanced materials with novel functionality by embedding multiple physical or chemical properties within a single nanostructured compound. Such polymers are also attractive for manufacturing as their synthesis is scalable and the nanostructures spontaneously form by driving forces arising from the incompatibility of the different blocks. However, as the demand for distinct desirable properties exhibited by a single material increases, so must the number of blocks. The corresponding design space increases geometrically with the number of blocks and block chemistries, making an intuition-based, trial-and-error approach infeasible. Our project involves a computationally-driven materials discovery approach, building on recent game-changing advances in self-consistent field theory (SCFT) for materials design and discovery. These computational strategies are coupled to an ambitious, advanced synthesis and characterization program capable of realizing the desired materials in practice, with extensive feedback between experiment and computation.

Publications

Tuning Conformational Asymmetry in Particle-forming Diblock Copolymer Alloys
L. J. Case, F. S. Bates, and K. D. Dorfman
Nov 2022
Self-Consistent Field Theory Predicts Universal Phase Behavior for Linear, Comb, and Bottlebrush Diblock Copolymers
D. L. Vigil, T. Quah, D. Sun, K. T. Delaney, and G. H. Fredrickson
May 2022
Laves Phase Field in a Diblock Copolymer Alloy
B. R. Magruder, S. J. Park, R. P. Collanton, F. S. Bates, and K. D. Dorfman
Mar 2022
Frank-Kasper Phases in Block Polymers
K. D. Dorfman
Oct 2021
Deep Learning and Self-consistent Field Theory: A Path Towards Accelerating Polymer Phase Discovery
Y. Xuan, K. T. Delaney, H. D. Ceniceros, and G. H. Fredrickson
Oct 2021
The C36 Laves Phase in Diblock Polymer Melts
B. R. Magruder and K. D. Dorfman
Sep 2021
Open-source Platform for Block Polymer Formulation Design using Particle Swarm Optimization
L. J. Case, K. T. Delaney, G. H. Fredrickson, F. S. Bates, and K. D. Dorfman
Sep 2021
Order and Disorder in ABCA' Tetrablock Terpolymers
M. R. Radlauer, A. Arora, M. E. Matta, F. S. Bates, K. D. Dorfman, and M. A. Hillmyer
Nov 2020
Complete Photonic Band Gaps with Nonfrustrated ABC Bottlebrush Block Polymers
J. Lequieu, T. Quah, K. T. Delaney, and G. H. Fredrickson
Jul 2020
Synthesis and Self-Assembly of Block Polyelectrolyte Membranes through a Mild
D. J. Goldfeld, E. S. Silver, M. R. Radlauer, and M. A. Hillmyer
Jan 2020
Role of Chain Length in the Formation of Frank-Kasper Phases in Diblock Copolymers
R. M. Lewis, A. Arora, H. K. Beech, B. Lee, A. P. Lindsay, T. P. Lodge, K. D. Dorfman, and F. S. Bates
Nov 2018

Research Highlights