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Search Publications by: William P Krekelberg (Fed)

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Displaying 1 - 10 of 10

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

April 19, 2022
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 speciation profiles for materials related to public health initiatives, such as food safety. Here, X

On the virial expansion of model adsorptive systems

November 9, 2021
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 expansion, with coefficients calculated using the Mayer-sampling Monte Carlo method up to fifth

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

November 29, 2017
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 phase transition of adsorbed methane in MCM-41 and SBA-15 silica that was previously identified

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

July 5, 2017
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) interactions impact the strong connection between distinct adsorptive regimes and distinct

Depletion-Driven Crystallization of Cubic Colloids Sedimented on a Surface

May 19, 2016
Harold W. Hatch, William P. Krekelberg, Steven D Hudson, Vincent K. Shen
Cubic colloids, sedimented on a surface and immersed in a solution of depletant molecules, were modeled with a family of shapes which smoothly varies from squares to circles. Using Wang-Landau simulations with expanded ensembles, we observe the formation

Relation Between Pore Size and the Compressibility of a Confi ned Fluid

November 18, 2015
Daniel W. Siderius, Vincent K. Shen, William P. Krekelberg, Gennady Y. Gor, Christopher J. Rasmussen, Noam Bernstein
When a fluid is conned to a nanopore, its thermodynamic properties differ from the properties of a bulk fluid. Measuring certain properties of con fined fluid can provide information about the pore sizes. Here we report a simple relation between the pore

Connection between thermodynamics and dynamics of simple fluids in highly attractive pores

October 25, 2013
William P. Krekelberg, Vincent K. Shen, Daniel W. Siderius, Thomas M. Truskett, Jeffrey R. Errington
We investigate the structural and diffusive dynamics properties of a model fluid in highly-absorptive cylindrical pores. At subcritical temperatures, self diffusion displays three distinct regimes as a function of average pore density ρ: 1) a decrease in

Impact of surface roughness on diffusion of confined fluids

October 17, 2011
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 boundaries. We explore systems with featureless confining boundaries that treat particle-boundary