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William P Krekelberg (Fed)

My field of expertise is computational statistical mechanics, in particular, the application of molecular dynamics and Monte Carlo methods to the study of fluids. My research focuses primarily on connecting structural and dynamical properties of complex fluids.  Currently, we are investigating the effects of surface interactions on the transport properties of confined fluids, as well as investigating the conformational transitions associated with polymers grafted to surfaces.

Selected Publications

Impact of surface roughness on diffusion of confined fluids

William P. Krekelberg, Vincent K. Shen, Jeffrey R. Errington, Thomas M. Truskett
Using event-driven molecular dynamics simulations, we quantify how the self diffusivity of confined hard-sphere fluids depends on the nature of the confining


On the virial expansion of model adsorptive systems

William P. Krekelberg, Vincent K. Shen
We investigate super critical adsorptive properties of various model systems of variable fluid- solid attractive strengths using the confined-density virial
Created October 9, 2019, Updated December 8, 2022