Integrated Nanostructured Systems

Snapshot from a molecular simulation of a coarse-grained model for lysozyme confined within a slit pore of nanoscopic length.

Molecular simulation; molecular thermodynamics; statistical mechanics.

In the broadest sense our research focuses on the investigation of the structure, dynamics, and phase behavior of complex liquids, amorphous solids, and biological materials from a microscopic perspective. Essentially, we attempt to understand the macroscopic behavior of a system in terms of its underlying molecular-level details. The primary tool used to study these systems is molecular simulation. Within this general area, we employ a wide range of both molecular dynamics and Monte Carlo techniques.

In recent years, we have focused our efforts on the development and application of so-called transition matrix Monte Carlo methods that enable one to efficiently extract free energy information from molecular simulation. These methods are particularly well-suited for characterizing the phase behavior of model systems. We have recently utilized these methods to better understand wetting phase behavior, the thermodynamic and kinetic properties of fluids confined to nanoscopic length scales, the phase behavior of coarse-grained protein models, and the interfacial behavior of liquid crystalline systems.

We develop our own software to perform various Monte Carlo and molecular dynamics simulations.

"Computation of interfacial properties via grand canonical transition matrix Monte Carlo simulation", E. M. Grzelak and J. R. Errington, J. Chem. Phys., in press.

"Calculation of surface tension via area sampling", J. R. Errington and D. A. Kofke, J. Chem. Phys. 127, 174709 (2007).

"Investigation of the phase behavior of an embedded charge protein model through molecular simulation", T. W. Rosch and J. R. Errington, J. Phys. Chem. B, 111, 12591 (2007).

"Relationships between self-diffusivity, packing fraction, and excess entropy in simple bulk and confined fluids", J. Mittal, J. R. Errington, and T. M. Truskett, (feature article, cover), J. Phys. Chem. B 111, 10054 (2007).

"Thermodynamics Predicts How Confinement Modifies the Dynamics of the Equilibrium Hard-Sphere Fluid", J. Mittal, J. R. Errington, and T. M. Truskett, Phys. Rev.Lett. 96, 177804 (2006).

"Prewetting boundary tensions from Monte Carlo simulation", J. R. Errington and D. W. Wilbert, Phys. Rev. Lett. 95, 226107 (2005).

"Direct evaluation of multi-component phase equilibria using flat histogram methods", J. R. Errington and V. K. Shen, J. Chem. Phys. 123, 164103 (2005).

"Prewetting Transitions for a Model Argon on Solid Carbon Dioxide System", J. R. Errington, Langmuir 20, 3798 (2004).

"Direct Calculation of Liquid-Vapor Phase Equilibria From Transition Matrix Monte Carlo Simulation", J. R. Errington, J. Chem. Phys. 118, 9915 (2003).

"Relationship Between Structural Order and the Anomalies of Liquid Water", J. R. Errington and P. G. Debenedetti, Nature 409, 318 (2001).