Recently, research of dielectric materials has accelerated as the world has pushed from coal and gas power to electricity. New materials are essential for modern electronics to store more energy and work more efficiently while decreasing size and weight. A rational co-design approach between computational predictions, polymer synthesis, and electrical characterization has resulted in a novel polythiourea with promising dielectric properties made from a rigid aromatic block and a flexible ether-containing block, among several other polymers. This polymer has a dielectric constant above 5.5 with an energy density of ca. 10 J/cm<sup>3</sup>, over twice the dielectric constant and double the maximum energy density of the current industry standard, biaxially oriented polypropylene (BOPP). To further understand the fundamentals behind this polythiourea, density functional theory (DFT) coupled with machine learning was used to simulate the polymer in a crystalline state and compute properties from that structure. Molecular dynamics (MD) was also used to simulate dynamic chain movements and model the polythiourea in an environment and structure that more closely resembles reality. These insights should assist future researchers in understanding how best to design a molecule for their preferred dielectric applications.

Synthesis, characterization, and analysis of a novel polythiourea for dielectric applications aided by molecular dynamics and density functional theory

253rd National Meeting (2017)

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