Thomas J. Barrett, PhD

Research Associate ยท Brookhaven National Laboratory
Explore my research GitHub CV
PhDNortheastern University2024
MSNortheastern University2018
BSUniversity of Rochester2016
Thomas J. Barrett
Focus areas

Research

๐Ÿ… 2023 PACK International Research Fellowship
Autonomous Synthesis

Python tools for autonomous synthesis @ NSLS-II

Supporting the development of bluesky and associated autonomous synthesis workflows and pipelines to support users and research on the NSLS-II XPD beamline.

Digital Twin / Inverse Design

Agnostic Chemical Reaction Framework

MIPkit: RDKit-driven toolkit for automated vinyl polymerization simulation and in-silico screening of ~115 functional monomers, enabling systematic MIP development without exhaustive synthesis.

Multiscale Modeling

Hierarchical polymer composite simulation

Coarse-grained MD โ†’ FEA pipeline for semi-crystalline polymer composites, capturing homo- and heterogeneous crystallization, interphase structure, and continuum mechanical response across length scales.

Peer-reviewed work

First Author Publications

5
Indications of ZIF-8 promoting cell viability in electrospun tricuspid valve scaffolding.In Preparation
Expected 2026
4
A digital twin for the in-silico screening, polymerization, and rebinding of Molecularly Imprinted Polymers In Preparation
Expected 2026
Package โ†’ Docs โ†’
3
Nosรฉ-Hoover Integrators at-a-glance: Barostat integration has a demonstrable effect on uniaxial tension results of solid materials
Journal of Chemical Theory and Computation, 2025
Paper โ†’ Simulations โ†’
2
pothos: A Python package for polymer chain orientation and microstructure evolution monitoring
Journal of Chemical Theory and Computation, 2024
Paper โ†’ Package โ†’
1
Fine-scale surface complexity promotes temperature extremes but reduces the spatial extent of refugia on coastal rocks
Ecological Modelling, 501 (110969), 2025
Paper โ†’
Google Scholar profile
Open source

Tools & Packages

M

MIPkit

Digital twin toolkit for in-silico MIP development โ€” automated polymerization, screening, and rebinding analysis.

Python / RDKit
V

MDvoro

Voronoi tessellation of MD simulation cells for conversion into FEA representative volume elements.

Python
ฮฆ

pothos

Chain orientation and microstructure evolution monitoring for MD trajectories of semi-crystalline polymers.

Python
+

More on GitHub

Additional simulation utilities, analysis scripts, and experimental tools.

View All โ†’
Technical capabilities

Skills & Methods

Simulation

  • LAMMPS, GROMACS (MD)
  • ORCA (DFT)
  • Abaqus, COMSOL, ANSYS (FEA)

Machine Learning

  • PyTorch
  • Graph neural networks
  • Bayesian optimization
  • Generative models (diffusion)

Characterization

  • SEM, AFM, WAXD
  • DMA, TGA, DSC
  • FTIR, UV-VIS, RAMAN
  • Nanoindentation
  • Tribometry

Software & Dev

  • Python, C++, Fortran
  • RDKit

Materials Systems

  • Polymer nanocomposites
  • Thin film coatings
  • Biomedical scaffolds

Methodology

  • Multiscale modeling
  • Inverse design
Emailbarrett.t@northeastern.edu LinkedInlinkedin.com/in/barrettthomasj
GitHubgithub.com/Tj-Barrett ScholarGoogle Scholar