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 …

[HTML][HTML] The physics behind water irregularity

CQ Sun, Y Huang, X Zhang, Z Ma, B Wang - Physics Reports, 2023 - Elsevier
The notion of asymmetrical Hydrogen Bond (O: HO) Cooperativity and Polarizability (HBCP)
has enabled exploration of the core physics behind irregularities of water and ice …

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 …

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 …

Toward a first-principles framework for predicting collective properties of electrolytes

TT Duignan, SM Kathmann, GK Schenter… - Accounts of Chemical …, 2021 - ACS Publications
Conspectus Given the universal importance of electrolyte solutions, it is natural to expect
that we have a nearly complete understanding of the fundamental properties of these …

Tailoring the Acidity of Liquid Media with Ionizing Radiation: Rethinking the Acid–Base Correlation beyond pH

B Fritsch, A Körner, T Couasnon… - The journal of …, 2023 - ACS Publications
Advanced in situ techniques based on electrons and X-rays are increasingly used to gain
insights into fundamental processes in liquids. However, probing liquid samples with …

Chemical transformations and transport phenomena at interfaces

H Hao, L Ruiz Pestana, J Qian, M Liu… - Wiley …, 2023 - Wiley Online Library
Interfaces, the boundary that separates two or more chemical compositions and/or phases of
matter, alters basic chemical and physical properties including the thermodynamics of …

Advanced materials for energy-water systems: the central role of water/solid interfaces in adsorption, reactivity, and transport

E Barry, R Burns, W Chen, GX De Hoe… - Chemical …, 2021 - ACS Publications
The structure, chemistry, and charge of interfaces between materials and aqueous fluids
play a central role in determining properties and performance of numerous water systems …

Electron inelastic mean free path in water

MN Yesibolati, S Laganá, S Kadkhodazadeh… - Nanoscale, 2020 - pubs.rsc.org
Liquid phase transmission electron microscopy (LPTEM) is rapidly developing as a powerful
tool for probing processes in liquid environments with close to atomic resolution. Knowledge …

The Born model can accurately describe electrostatic ion solvation

TT Duignan, XS Zhao - Physical Chemistry Chemical Physics, 2020 - pubs.rsc.org
Accurate models of the free energies of ions in solution are crucially important. They can be
used to predict and understand the properties of electrolyte solutions in the huge number of …