Explain anomalous properties of solvent mixtures by use of computational dielectric spectroscopy, to help with the selection of solvent mixtures with specific dielectric properties for industrial…

Theiss Research received a $244,000 Cooperative Agreement from the National Institute of Standards and Technology (NIST) under the Measurement and Engineering Research and Standards program (CFDA 11.609), effective September 1, 2025, through August 31, 2029. The award funds computational research to elucidate anomalous dielectric properties in solvent mixtures through computational dielectric spectroscopy. The primary deliverables include development of improved force fields for molecular dynamics simulations that accurately capture dielectric properties of solvents and mixtures, as well as configurational analyses to identify the molecular mechanisms driving observed dielectric property variations.

The research will generate novel computational models, improved force field parameters, and spectroscopic analysis tools applicable to solvent selection in industrial processes. Expected outcomes include peer-reviewed publications and reusable software tools that enable other researchers to design improved solvent mixtures with predictable dielectric properties. No subawards are planned for this project, with all work to be performed at Theiss Research's La Jolla, California facility.

Purpose

The purpose of this grant is to explain anomalous properties of solvent mixtures by use of computational dielectric spectroscopy, to help with the selection of solvent mixtures with specific dielectric properties for industrial processes.

Activities

The researchers will create force fields for molecular dynamics simulations with the goal to accurately capture dielectric properties of solvents and mixtures. Then they will use those force fields to study the dielectric properties of molecular liquids. Through configurational analysis, the researchers will then identify the molecular mechanisms that drive the dielectric property differences seen in solvent mixtures.

Expected outcomes

The new and improved force fields will capture the spectroscopic features seen in experiment for solvents and mixtures, and molecular-level insights into the dielectric relaxation process will be achieved.

Intended beneficiaries

The model and software generated from this research can be used by researchers working with other liquids. Additionally, the papers written will help researchers design improved solvent mixtures with predictable dielectric properties.

Subrecipient activities

The recipient does not intend to subaward funds.