A Maxwell relation for dynamical timescales with application to the pressure and temperature dependence of water self-diffusion and shear viscosity

Autor: Zeke A. Piskulich, Ashley K. Borkowski, Ward H. Thompson

Publikováno v: Physical Chemistry Chemical Physics. 25:12820-12832

A Maxwell relation for dynamical timescales motivates a physically meaningful description of the timescale over broad pressure and temperature ranges.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::7a5c01dbb11243af3b2aa16149c24d90
https://doi.org/10.1039/d3cp01386c

Molecular Simulations of Phase Equilibria and Transport Properties in a Model CO2-Expanded Lithium Perchlorate Electrolyte

Autor: Zeke A. Piskulich, Brian B. Laird

Publikováno v: The Journal of Physical Chemistry B. 125:9341-9349

Carbon-dioxide (CO2)-expanded liquids, in which a significant mole fraction of CO2 is dissolved into an organic solvent, have been of significant interest, especially as catalytic support media. Because the CO2 mole fraction and density can be contro

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2dbe64e16bef5fd2b8657df237e531f8
https://doi.org/10.1021/acs.jpcb.1c05369

Examining the Role of Different Molecular Interactions on Activation Energies and Activation Volumes in Liquid Water

Autor: Zeke A. Piskulich, Ward H. Thompson

Publikováno v: Journal of Chemical Theory and Computation. 17:2659-2671

There are a large number of force fields available to model water in molecular dynamics simulations, which each have their own strengths and weaknesses in describing the behavior of the liquid. One particular weakness in many of these models is their

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e416720dca3c6d63209b23e02ab6dc82
https://doi.org/10.1021/acs.jctc.0c01217

Using Activation Energies to Elucidate Mechanisms of Water Dynamics

Autor: Zeke A. Piskulich, Ward H. Thompson, Damien Laage

Publikováno v: The journal of physical chemistry. A. 125(46)

Recent advances in the calculation of activation energies are shedding new light on the dynamical time scales of liquid water. In this Perspective, we examine how activation energies elucidate the central, but not singular, role of the exchange of hy

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bfcc46755ba8fceb4092f4803342f63f
https://pubmed.ncbi.nlm.nih.gov/34748353

On the role of hydrogen-bond exchanges in the spectral diffusion of water

Autor: Damien Laage, Ward H. Thompson, Zeke A. Piskulich

Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2021, 154 (6), pp.064501. ⟨10.1063/5.0041270⟩

International audience; The dynamics of a vibrational frequency in a condensed phase environment, i.e., the spectral diffusion, has attracted considerable interest over the last two decades. A significant impetus has been the development of two-dimen

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5a6c67fc8261ecffde0c58fbec1da7f7
https://hal.sorbonne-universite.fr/hal-03138188/file/JCP20-AR-05097.pdf