Atomistic simulations of membrane ion channel conduction, gating, and modulation

E Flood, C Boiteux, B Lev, I Vorobyov… - Chemical …, 2019 - ACS Publications
Membrane ion channels are the fundamental electrical components in the nervous system.
Recent developments in X-ray crystallography and cryo-EM microscopy have revealed what …

[HTML][HTML] How cations affect the electric double layer and the rates and selectivity of electrocatalytic processes

MM Waegele, CM Gunathunge, J Li, X Li - The Journal of chemical …, 2019 - pubs.aip.org
Electrocatalysis is central to the production of renewable fuels and high-value commodity
chemicals. The electrolyte and the electrode together determine the catalytic properties of …

Understanding the electric and nonelectric field components of the cation effect on the electrochemical CO reduction reaction

AS Malkani, J Li, NJ Oliveira, M He, X Chang, B Xu… - Science …, 2020 - science.org
Electrolyte cations affect the activity of surface-mediated electrocatalytic reactions; however,
understanding the modes of interaction between cations and reaction intermediates remains …

Some physicochemical aspects of water-soluble mineral flotation

Z Wu, X Wang, H Liu, H Zhang, JD Miller - Advances in colloid and interface …, 2016 - Elsevier
Some physicochemical aspects of water-soluble mineral flotation including hydration
phenomena, associations and interactions between collectors, air bubbles, and water …

Heat-to-current conversion of low-grade heat from a thermocapacitive cycle by supercapacitors

A Härtel, M Janssen, D Weingarth, V Presser… - Energy & …, 2015 - pubs.rsc.org
Thermal energy is abundantly available, and especially low-grade heat is often wasted in
industrial processes as a by-product. Tapping into this vast energy reservoir with cost …

[HTML][HTML] Revisiting the hydration structure of aqueous Na+

M Galib, MD Baer, LB Skinner, CJ Mundy… - The Journal of …, 2017 - pubs.aip.org
A combination of theory, X-ray diffraction (XRD) and extended x-ray absorption fine structure
(EXAFS) are used to probe the hydration structure of aqueous Na+. The high spatial …

Lennard-Jones parameters determined to reproduce the solubility of NaCl and KCl in SPC/E, TIP3P, and TIP4P/2005 water

T Yagasaki, M Matsumoto… - Journal of Chemical Theory …, 2020 - ACS Publications
Most classical nonpolarizable ion potential models underestimate the solubility values of
NaCl and KCl in water significantly. We determine Lennard-Jones parameters of Na+, K+ …

Towards standard electrolytes for sodium-ion batteries: physical properties, ion solvation and ion-pairing in alkyl carbonate solvents

D Monti, E Jónsson, A Boschin, MR Palacín… - Physical Chemistry …, 2020 - pubs.rsc.org
The currently emerging sodium-ion battery technology is in need of an optimized standard
organic solvent electrolyte based on solid and directly comparable data. With this aim we …

Pyridinic nitrogen doped nanoporous graphene as desalination membrane: molecular simulation study

Q Chen, X Yang - Journal of membrane science, 2015 - Elsevier
Functionalized nanoporous graphene has shown great promise as emerging membrane.
Herein, we computationally demonstrate the separation performance using pyridinic-like …

Absolute proton hydration free energy, surface potential of water, and redox potential of the hydrogen electrode from first principles: QM/MM MD free-energy …

TS Hofer, PH Hünenberger - The Journal of chemical physics, 2018 - pubs.aip.org
Authors to whom correspondence should be addressed. T. Hofer@ uibk. ac. at, Tel.:+ 43 512
507 57111, Fax:+ 43 512 507 57199 and phil@ igc. phys. chem. ethz. ch, Tel.:+ 41 44 632 …