Atomistic simulations of membrane ion channel conduction, gating, and modulation
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 …
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
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 …
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
Electrolyte cations affect the activity of surface-mediated electrocatalytic reactions; however,
understanding the modes of interaction between cations and reaction intermediates remains …
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 …
phenomena, associations and interactions between collectors, air bubbles, and water …
Heat-to-current conversion of low-grade heat from a thermocapacitive cycle by supercapacitors
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 …
industrial processes as a by-product. Tapping into this vast energy reservoir with cost …
[HTML][HTML] Revisiting the hydration structure of aqueous Na+
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 …
(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+ …
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
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 …
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 …
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 …
507 57111, Fax:+ 43 512 507 57199 and phil@ igc. phys. chem. ethz. ch, Tel.:+ 41 44 632 …