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Molecular Dynamics and Monte Carlo Simulation

Understanding the molecular level mechanics of a process is critical for upscaling or industrializing. Although much insight can be obtained from experimental methods, often simulations may elucidate the underlying mechanisms associated with a chemical or physical phenomena. Scientists at Piri Technologies specialize in molecular dynamics (MD) and monte carlo (MC) modeling of molecular level processes. MD simulations can give insight into surface interactions, fluid phase behavior and even interactions within nanoporous materials. Our scientists are experienced in high performance modeling with a variety of tools including LAMMPS, GROMACS, Gaussian, DL-POLY as well as several in-house modeling packages. With access to an unprecedented amount of computational resources, we have the potential to aid your design and discovery process, allowing you to get your material or product to market in a shorter amount of time.

Silica MCM-41 (pore size of 4nm) adsorbent with ethane gas adsorbed to the surface (E. Lowry and M. Piri, (In Press) Microporous Mesoporous Materials)