NMR Spectroscopy and Multiscale Modeling Shed Light on Ion–Solvent Interactions and Ion Pairing in Aqueous NaF Solutions

M Musiał, D Riccardi, CL Suiter… - The Journal of …, 2024 - ACS Publications
The balance between ion solvation and ion pairing in aqueous solutions modulates
chemical and physical processes from catalysis to protein folding. Yet, despite more than a …

Uncovering the binding nature of thiocyanate in contact ion pairs with lithium ions

SH Deshmukh, EO Nachaki, DG Kuroda - The Journal of Chemical …, 2024 - pubs.aip.org
Ion pair formation is a fundamental molecular process that occurs in a wide variety of
systems, including electrolytes, biological systems, and materials. In solution, the …

Vibrational Self-Consistent Field (VSCF) and Post-VSCF Method Calculations Combined with the Reference Interaction Site Model Self-Consistent Field Method …

K Suda, D Yokogawa - Journal of Chemical Theory and …, 2024 - ACS Publications
Investigating vibrational behavior in solution is crucial for understanding molecular
dynamics within a solvent environment. Notably, the analysis of Raman spectra for …

Variation of Surface Propensity of Halides with Droplet Size and Temperature: The Planar Interface Limit

V Kwan, S Consta, SMA Malek - The Journal of Physical Chemistry …, 2023 - ACS Publications
The radial number density profiles of halide and alkali ions in aqueous clusters with
equimolar radius≲ 1.4 nm, which correspond to≲ 255 H2O molecules, have been …

Co–HOAT Complexes Change Their Antibacterial and Physicochemical Properties with Morphological Evolution

X Xu, M Ding, S Yu, F Lv, Y Zhang, Y Miao, Z Bian, H Li - Catalysts, 2024 - mdpi.com
Antibacterial coordination compounds have attracted tremendous attention ascribed to their
excellent designability. However, how the morphological evolution of these complexes …

Monte Carlo simulation study of the structure of calcium and potassium chlorides ternary solutions

A Rjiba, SE Hog, S Bouazizi, J Jelassi… - … and Chemistry of …, 2025 - Taylor & Francis
Monte Carlo simulations were conducted on pure water and aqueous calciumand potassium
chloride ternary solutions at different salts concentrations. To assess the local order within …

Multi-Analyte Concentration Analysis of Marine Samples through Regression-Based Machine Learning

NM North, JB Clark, AAA Enders… - ACS Earth and Space …, 2024 - ACS Publications
Marine systems are incredibly chemically complex. An understanding of the chemical
compounds that make up the chemical diversity in marine samples is critical to …

Exploring Complex Chemical Environments of Ocean Worlds Through Machine Learning

NM North - 2024 - search.proquest.com
Ocean worlds are defined as bodies throughout the solar system that are known or theorized
to contain a large amount of liquid water. Most notably, Earth is an ocean world. Additionally …

The variation of surface propensity of halides with droplet size and temperature; Are the driving forces for the surface propensity of halides the same in planar interface …

V Kwan, S Malek, S Consta - 2023 - chemrxiv.org
Relative to a planar interface, nanodroplets are characterized by substantial mass density
gradients between the interior and the surface regions and different forces when a sole ion …

果蔬类多孔介质干燥传质过程的分子动力学模拟.

赵哲, 袁越锦, **林凤, 徐英英… - Transactions of the …, 2023 - search.ebscohost.com
果蔬类多孔介质内部水中溶解有大量的营养物质(溶质), 在干燥过程中溶质的迁移与湿分的传递
同时进行, 其内部微孔内的干燥传质机理尚不明确. 为了揭示果蔬类多孔介质干燥过程中内部 …