Computational & Experimental Materials Science
Thomas J. Barrett, PhD
Research Associate · Brookhaven National Lab
PhDNortheastern University2024
MSNortheastern University2018
BSUniversity of Rochester2016
Coarse-grained MD → FEA pipeline for semi-crystalline polymer composites, capturing homo- and heterogeneous crystallization, interphase structure, and continuum mechanical response across length scales.
pothos and mdvoro: open-source Python packages for chain orientation tracking, Voronoi tessellation, and conversion of MD control volumes into FEA representative volume elements.
MIPkit: RDKit-driven toolkit for automated vinyl polymerization simulation and in-silico screening of ~100 functional monomers, enabling systematic MIP development without exhaustive synthesis.
Systematic comparison of Nosé-Hoover integrator schemes, demonstrating that barostat coupling choice has a measurable and underappreciated effect on uniaxial tension results in solid-phase simulations.
Chain orientation and microstructure evolution monitoring for MD trajectories of semi-crystalline polymers.
PythonVoronoi tessellation of MD simulation cells for conversion into FEA representative volume elements.
PythonDigital twin toolkit for in-silico MIP development — automated polymerization, screening, and rebinding analysis.
Python / RDKitLAMMPS scripts benchmarking Nosé-Hoover barostat integration schemes under uniaxial tension.
LAMMPSAdditional simulation utilities, analysis scripts, and experimental tools.
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