Multiscale modeling of aqueous electric double layers

M Becker, P Loche, M Rezaei, A Wolde-Kidan… - Chemical …, 2023 - ACS Publications
From the stability of colloidal suspensions to the charging of electrodes, electric double
layers play a pivotal role in aqueous systems. The interactions between interfaces, water …

Magnetic water treatment–A review of the latest approaches

E Chibowski, A Szcześ - Chemosphere, 2018 - Elsevier
Understanding of magnetic field (MF) effects observed during and after its action on water
and aqueous solutions is still a controversial issue although the effects have been reported …

Can electric fields drive chemistry for an aqueous microdroplet?

H Hao, I Leven, T Head-Gordon - Nature communications, 2022 - nature.com
Reaction rates of common organic reactions have been reported to increase by one to six
orders of magnitude in aqueous microdroplets compared to bulk solution, but the reasons for …

[HTML][HTML] Perspective: How good is DFT for water?

MJ Gillan, D Alfe, A Michaelides - The Journal of chemical physics, 2016 - pubs.aip.org
Kohn-Sham density functional theory (DFT) has become established as an indispensable
tool for investigating aqueous systems of all kinds, including those important in chemistry …

Water structure in the electrical double layer and the contributions to the total interfacial potential at different surface charge densities

B Rehl, E Ma, S Parshotam… - Journal of the …, 2022 - ACS Publications
The electric double layer governs the processes of all charged surfaces in aqueous
solutions; however, elucidating the structure of the water molecules is challenging for even …

Accuracy limit of rigid 3-point water models

S Izadi, AV Onufriev - The Journal of chemical physics, 2016 - pubs.aip.org
Classical 3-point rigid water models are most widely used due to their computational
efficiency. Recently, we introduced a new approach to constructing classical rigid water …

Electrification at water–hydrophobe interfaces

J Nauruzbayeva, Z Sun, A Gallo Jr, M Ibrahim… - Nature …, 2020 - nature.com
The mechanisms leading to the electrification of water when it comes in contact with
hydrophobic surfaces remains a research frontier in chemical science. A clear …

Alignment of electronic energy levels at electrochemical interfaces

J Cheng, M Sprik - Physical Chemistry Chemical Physics, 2012 - pubs.rsc.org
The position of electronic energy levels in a phase depends on the surface potentials at its
boundaries. Bringing two phases in contact at an interface will alter the surface potentials …

Spontaneous water radical cation oxidation at double bonds in microdroplets

L Qiu, NM Morato, KH Huang, RG Cooks - Frontiers in Chemistry, 2022 - frontiersin.org
Spontaneous oxidation of compounds containing diverse X= Y moieties (eg, sulfonamides,
ketones, esters, sulfones) occurs readily in organic-solvent microdroplets. This surprising …

Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: An accurate correction scheme for …

GJ Rocklin, DL Mobley, KA Dill… - The Journal of chemical …, 2013 - pubs.aip.org
The calculation of a protein-ligand binding free energy based on molecular dynamics (MD)
simulations generally relies on a thermodynamic cycle in which the ligand is alchemically …