21 citations · 63 across the 10 of their papers we have counts for
9 papers · 1 filter
Separation of Flexible Enantiomers Using Shear Flow
Minh Nhat Pham, Levi Cherek, J. Daniel Gezelter
Mechanical separation of enantiomers is an attractive alternative to synthetic methods for producing enantiopure samples. Shear flow that produces solution vorticity has been shown…
Elucidating Trace Gas Interactions with Ice Surfaces using Molecular Dynamics
Benjamin M. Harless, J. Daniel Gezelter
Recent experimental work carried out by Yettapu, Manning, and Cyran on ice / vapor interfaces revealed changes in sum frequency generation (SFG) signals at ~ 3170 cm dependi…
Molecular dynamics of ice-active solutions at ice-water interfaces
Benjamin M. Harless, Jasmine K. Sindelar, J. Daniel Gezelter
Small molecules that interact strongly with water were the subject of this molecular dynamics (MD) study. These solutes include a cryoprotectant (DMSO), a polyalcohol [CH(OH)$_…
A Reverse Non-Equilibrium Molecular Dynamics (RNEMD) Algorithm for Coupled Mass and Heat Transport in Mixtures
Cody R. Drisko, J. Daniel Gezelter
We present a new method for introducing stable non-equilibrium concentration gradients in molecular dynamics simulations of mixtures. This method extends earlier Reverse Non-Equili…
Heat Transfer in Gold Interfaces Capped with Thiolated Polyethylene Glycol: A Molecular Dynamics Study
Sydney A. Shavalier, J. Daniel Gezelter
Reverse non-equilibrium molecular dynamics (RNEMD) simulations were used to study heat transport in solvated gold interfaces which have been functionalized with a low molecular wei…
A Theory of Pitch for the Hydrodynamic Properties of Molecules, Helices, and Achiral Swimmers at Low Reynolds Number
Anderson D. S. Duraes, J. Daniel Gezelter
We present a theory for pitch, a matrix property which is linked to the coupling of rotational and translational motion of rigid bodies at low Reynolds number. The pitch matrix is…
CO-Induced Restructuring on Stepped Pt Surfaces: A Molecular Dynamics Study
Joseph R. Michalka, Andrew P. Latham, J. Daniel Gezelter
The effects of plateau width and step edge kinking on carbon monoxide (CO)-induced restructuring of platinum surfaces were explored using molecular dynamics (MD) simulations. Plati…
Real space electrostatics for multipoles. III. Dielectric Properties
Madan Lamichhane, Thomas Parsons, Kathie E. Newman +1
In the first two papers in this series, we developed new shifted potential (SP), gradient shifted force (GSF), and Taylor shifted force (TSF) real-space methods for multipole inter…
The different facets of ice have different hydrophilicities: Friction at water / ice-I interfaces
Patrick B. Louden, J. Daniel Gezelter
We present evidence that the prismatic and secondary prism facets of ice-I crystals possess structural features that can reduce the effective hydrophilicity of the ice…