Our research interests lie in the development and use of molecular models, theory, simulations, and machine learning to design new and improved materials for a variety of applications. In most of our projects our focus is on macromolecules (i.e., synthetic or biologically relevant polymers) and their structure, dynamics, and thermodynamics when mixed with solvents, nanoparticles, colloids, etc. We work closely with experimentalists to validate our approaches, test our predictions, and to guide the next experiment.
- PRISM theory pyPRISM package
- CREASE method for analysis of scattering results CREASE-GA
- If you are interested you can check out some of our recent conference presentation talks Jayaraman Research Group on Youtube
Research Focus Areas
Open Source Codes
Videos
Methods we use to conduct these studies
We use statistical thermodynamics, molecular simulations and theory to study the subjects described above.
- Modeling and Simulation of Polymers: A Roadmap by T. Gartner and A. Jayaraman
- Polymer Reference Interaction Site Model (PRISM) theory by K. S. Schweizer and J. Curro
- pyPRISM Tool developed by Martin, Gartner, Jones, Synder and Jayaraman
- Allen, M.P. and Tildesley, D.J. (1987). Computer Simulation of Liquids. Oxford University Press. ISBN 0-19-855645-4.
- Frenkel, D. and Smit, B. (2001). Understanding Molecular Simulation. Academic Press. ISBN 0-12-267351-4.
- Binder, K. and Heermann, D.W. (2002). Monte Carlo Simulation in Statistical Physics. An Introduction (4th edition). Springer. ISBN 3-540-43221-3.