Center for Integrated Nanotechnologies

Helping you understand, create, and characterize nanomaterials

Simulations using Atomistic or Coarse-Grained Models for Studying Nanoparticles, Biomolecules, and Polymers

Determine both structure and interactions on the nanoscale

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

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.

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).

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