Using simulations, we can determine both structure and interactions on the nanoscale, which is typically not measureable experimentally. Simulation data provides unique insights into the molecular mechanisms of nanoscale phenomena.

Techniques: Molecular Dynamics Simulations

• Atomistic simulations of interactions between coated nanoparticles.
• Simulation of charged polymers.
• Molecular simulation of interfacial phenomena.

Contact: Mark Stevens

Research Highlights:
Polyelectrolyte Conformation Controlled by a Trivalent-Rich Ion Jacket
Paren, B. A.; Thurston, B. A.; Kanthawar, A.; Neary, W. J.; Kendrick, A.; Maréchal, M.; Kennemur, J. G.; Stevens, M. J.; Frischknecht, A. L.; Winey, K. I. Chemistry of Materials 2021, 33 (15), 6041–6051. doi.org/10.1021/acs.chemmater.1c01443

Fluorine-Free Precise Polymer Electrolyte for Efficient Proton Transport: Experiments and Simulations
Innes-Gold, S. N.; Pincus, P. A.; Stevens, M. J.; Saleh, O. A. Physical Review Letters 2019, 123 (18). doi.org/10.1021/acs.chemmater.1c01443