William P Krekelberg

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

October 17, 2011

Author(s)

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

Generalized Rosenfeld scalings for tracer diffusivities in not-so- simple fluids: Mixtures and soft particles

December 14, 2009

Author(s)

William P. Krekelberg, Mark J. Pond, Gaurav Goel, Vincent K. Shen, Jeffrey R. Errington, Thomas M. Truskett

Rosenfeld [Phys. Rev. A 15, 2545 (1977)] originally noticed that casting the transport coefficients of simple monatomic, equilibrium fluids in a specific

Composition and concentration anomalies for structure and dynamics of Gaussian-core mixtures

August 25, 2009

Author(s)

Vincent K. Shen, Mark J. Pond, William P. Krekelberg, Jeffrey R. Errington, Thomas M. Truskett

We report molecular dynamics simulation results for two-component fluid mixtures of Gaussian-core particles, focusing on how tracer diffusivities and static

Publications

Assessing Arsenic Species in Foods Using Regularized Linear Regression of the Arsenic K-edge X-ray Absorption Near Edge Structure

April 19, 2022

Author(s)

Evan Jahrman, Lee L. Yu, William P. Krekelberg, David Sheen, Thomas C. Allison, John L. Molloy

The toxicity and bioavailability of arsenic is heavily dependent on its speciation. Therefore, robust and accurate methods are needed to determine arsenic

On the virial expansion of model adsorptive systems

November 9, 2021

Author(s)

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

Quasi-Two-dimensional Phase Transition of Methane Adsorbed in Cylindrical Silica Mesopores

November 29, 2017

Author(s)

Daniel W. Siderius, William P. Krekelberg, Wei-Shan NMN Chiang, Vincent K. Shen, Yun Liu

Using Monte Carlo and molecular dynamics simulations, we examine the adsorption of methane in cylindrical silica mesopores in an effort to understand a possible

Position-dependent dynamics explain pore-averaged diffusion in strongly attractive adsorptive systems

November 10, 2017

Author(s)

William P. Krekelberg, Daniel W. Siderius, Vincent K. Shen, Thomas M. Truskett, Jeffrey R. Errington

Using molecular simulations, we investigate the relationship between pore-averaged and position-dependent self- diffusivity of fluids adsorbed in strongly

Connection between thermodynamics and dynamics of simple fluids in pores: impact of fluid-fluid interaction range and fluid-solid interaction strength

July 5, 2017

Author(s)

William P. Krekelberg, Daniel W. Siderius, Vincent K. Shen, Thomas M. Truskett, Jeffrey R. Errington

Using molecular simulations, we investigate how the range of fluid-fluid (adsorbate-adsorbate) interactions and the strength of fluid-solid (adsorbate-adsorbent

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William P Krekelberg (Fed)

Selected Publications

Publications