Tools for Block Polymer Materials Discovery

Implementing  the  Materials  Genome  Initiative-inspired  approach for block polymer materials discovery employed by the PIs requires the  availability  of  fast  computational  software  for  computing  block polymer  phase  behavior.  As  part  of  this  project,  the  PIs  have developed  a  version  of  the  Polymer  Self-Consistent  Field  (PSCF) software  package  that  incorporates  GPU  acceleration.  This  new version  of  the  PSCF  software  package,  currently  the  only  open-source  code  for  solving  the  self-consistent  field  theory  (SCFT) equations for block polymers, achieves up to a 60x improvement in speed  over  the  previous  CPU-based  code.  The  faster  code  is especially useful for solving inverse problems for materials discovery, which typically require many SCFT solutions to locate a new material.

Additional Materials