Computational Simulation of One-Dimensional Porous Polymers

Project Information

computational-chemistry, materials-science, monte-carlo
Project Status: In Progress
Project Region: CAREERS
Submitted By: Jeremy Feldblyum
Project Email: jfeldblyum@albany.edu
Project Institution: The University at Albany, SUNY
Anchor Institution: CR-Rensselaer Polytechnic Institute
Project Address: Chemistry, Room 029
1400 Washington Ave.
Albany, New York. 12222

Mentors: Michael Strickler, Neil McGlohon
Students: Parameshwaran Pasupathy

Project Description

In this project, we are using computation to optimize the design of one-dimensional porous polymers. We aim to relate chemical motifs with pore size and internal surface area. Our workflow consists of polymer design, construction, and incorporation into quasi-amorphous periodic cells that enable determination of pore size and surface area via established Monte Carlo methods. We are currently using Materials Studio for our work, however, we are seeking a Mentor who can offer expertise in areas including streamlining our workflow via scripts, leveraging high-performance computing resources to which we currently lack access, and insight into other potential software options that may improve our ability to screen large numbers of polymers with a minimum of manual intervention.