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DE-SC0017877: Polymers in Deep-Eutectic Solvents

Award Status: Expired
  • Institution: Board of Regents of the University of Wisconsin System, operating as University of Wisconsin-Madison, Madison, WI
  • DUNS: 161202122
  • Most Recent Award Date: 07/14/2021
  • Number of Support Periods: 3
  • PM: Holder, Aaron
  • Current Budget Period: 09/01/2019 - 05/31/2022
  • Current Project Period: 09/01/2017 - 05/31/2022
  • PI: Yethiraj, Arun
  • Supplement Budget Period: N/A

Public Abstract

Solvents play a crucial role in variety of physical and chemical processes.  Deep eutectic solvents have emerged as an exciting class of green solvents.  They are obtained from natural sources, are inexpensive, and their properties are highly tunable.  Incorporating these solvents into a polymer matrix via phase separation (followed by crosslinking the polymer) would allow for the creation of materials with the desired solvent properties.  The proposed research aims to understand the properties of deep eutectic solvents and polymer/solvent mixtures at a fundamental level using a multi-scale computational approach that combines quantum chemistry with molecular dynamics and Monte Carlo simulations.  The goal is to develop physically motivated first principles force fields for the deep eutectic solvent composed of choline chloride and urea, and use these force fields as a benchmark to create a hierarchy of computationally convenient coarse-grained force fields.  These force fields will be used to study the properties of the solvent and polymer/solvent mixtures, which is an essentially un-explored area of research.  The work should provide crucial insight into the importance of synthetically controllable parameters on the properties of a new class of materials.  All force fields developed will be disseminated as input files for public domain simulation packages, and uploaded as supporting information for publications at the journal website, in the DOE repository, and on the PIs research group website.  All software developed will be as plug-ins to public domain software and will be available for download from the PIs research group website.


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