Molecular insight. Engineering understanding.

COMPUTATIONAL MATERIALS & MOLECULAR SIMULATION

I am Seyed Milad Hatamlee, a mechanical engineer and computational materials researcher based in Palo Alto, California. I earned my Ph.D. in Mechanical Engineering at the University at Buffalo in 2026, working on the thermodynamics and transport of small molecules under nanoconfinement.

I build Computational models and machine-learning models that predict how fluids and materials behave at the nanoscale, where bulk thermodynamics stops working and continuum models can be off by 200%.

Explore my research Download CV (PDF)

Research focus

• Confined fluids and thermodynamics: water and CO₂ transport, adsorption, binary-mixture phase behavior, and modified equations of state.
• Thermal transport and interfaces: heat conduction in graphene polymorphs, interfacial thermal conductance, and relationships between atomic structure and transport.
• Computational materials modeling: molecular dynamics, Monte Carlo methods, density functional theory, and machine-learning interatomic potentials.

How I work

I combine physics-based models with reproducible simulation and analysis workflows. My tools include LAMMPS, Towhee, VASP, Quantum ESPRESSO, Python, and MATLAB, with experience in active-learning interatomic potentials and finite-element modeling in Abaqus.

Recent work

• Accepted in Langmuir (2026): Monte Carlo informed modification of the Peng–Robinson equation of state for CO₂/hydrocarbon mixtures confined in nanopores.
• Published in Journal of Molecular Liquids (2026): Molecular dynamics study of fluid flow in silica nanochannels.

Let’s connect

I welcome conversations about postdoctoral research, computational materials and simulation roles, and collaborations in the San Francisco Bay Area. Get in touch →