Polymers in Deep Eutectic Solvents

Technical Report · Tue May 31 04:00:00 EDT 2022

DOI:https://doi.org/10.2172/2281701· OSTI ID:2281701

Yethiraj, Arun ^[1]

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1. Univ. of Wisconsin, Madison, WI (United States); University of Wisconsin-Madison

The project investigated the behavior of polymers in ionic liquids such as deep eutectic solvents using an array of techniques. These included the development of atomistic force fields, coarse graining these force fields to the united atom level, large scale molecular dynamics (MD) simulations using new thermostat algorithms, and machine learning (ML) methods for the phase behavior. The project demonstrated the feasibility and accuracy of first principles force fields for ionic liquids, deep-eutectic solvents, and urea-water mixtures. A novel hierarchical coarse graining method was then used to develop accurate and efficient united-atom models, using which microsecond simulations were performed for polymers in ionic liquids. These simulations were in quantitative agreement with experiment, thus resolving previous controversies. Methods were also developed to obtain the potential of mean force between complex ions in solution. Finally, supervised ML methods were developed for the phase behavior of polymers in ionic liquids.

• Research Organization: Univ. of Wisconsin, Madison, WI (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)
• DOE Contract Number: SC0017877
• OSTI ID: 2281701
• Report Number(s): DOE-UW--17877
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Deep Eutectic Solvents
Ionic Liquids
Polymers