Nuclear Quantum Effects in Sodium Hydroxide Solutions from Neural Network Molecular Dynamics Simulations

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Structures of the (Imidazole)(n)H+ ... Ar (n=1,2,3) complexes determined from IR spectroscopy and quantum chemical calculations

Valeriu Scutelnic

Here, we present new cryogenic infrared spectra of the (Imidazole) H-n(+) (n=1,2,3) ions. The data was obtained using helium tagging infrared predissociation spectroscopy. The new results were compared with the data obtained by Gerardi et al. (Chem. Phys. ...

SPRINGER/PLENUM PUBLISHERS2023

Mechanistic Insight into Supramolecular Polymerization in Water Tunable by Molecular Geometry

Lukas Pfeifer

Supramolecular self-assembly in water based on non-covalent bonding is attracting major attention due to the potential of hydrogels and aqueous polymers in biomedical applications. Although supramolecular polymerization in organic solvents is well establis ...

CHINESE CHEMICAL SOC2022

Modeling non-covalent interactions in condensed phase

Veronika Juraskova

The modeling of non-covalent interactions, solvation effects, and chemical reactions in complex molecular environment is a challenging task. Current state-of-the-art approaches often rely on static computations using implicit solvent models and harmonic ap ...

EPFL2022

Al uptake in calcium silicate hydrate and the effect of alkali hydroxide

Karen Scrivener, Barbara Lothenbach, Yan Yan

The effect of Al and of pH on the structure of calcium silicate hydrate (C-S-H), the most important hydration product in Portland and blended cement, was studied at Ca/Si similar to 1.0. The presence of Al led to higher amounts of secondary phases, larger ...

Pergamon-Elsevier Science Ltd2022

Competing Effects of Hydration and Cation Complexation in Single-Chain Alginate

Alginic acid, a naturally occurring anionic polyelectrolyte, forms strong physically cross-linked hydrogels in the presence of metal cations. The latter engage in electrostatic interactions that compete with intra- and intermolecular hydrogen bonds, determ ...

American Chemical Society2022

Investigation of femtosecond laser-enabled 3D micro-infiltration processes

Enrico Casamenti

In the last decades, the femtosecond laser micromachining of glass has attracted a lot of attention due to its three-dimensional manufacturing ability and flexibility both in terms of compatible substrates and modification types. Yet, to fully unravel its ...

EPFL2022

Molecular dynamics simulations of the evaporation of hydrated ions from aqueous solution

Philip Robin Loche

Although important for atmospheric processes and gas-phase catalysis, very little is known about the hydration state of ions in the vapor phase. Here we study the evaporation energetics and kinetics of a chloride ion from liquid water by molecular dynamics ...

NATURE PORTFOLIO2022

Water Structure at the Hydrophobic Nanodroplet Surface Revealedby Vibrational Sum Frequency Scattering Using Isotopic Dilution br

Sylvie Roke, Saranya Pullanchery Sankara Narayanan, Sergey Kulik

The water structure at the hydrophobic/waterinterface is key toward understanding hydrophobicity at themolecular level. Herein, we characterize the hydrogen-bondingnetwork of interfacial water next to sub-micron-sized hydrophobicoil droplets dispersed in w ...

AMER CHEMICAL SOC2022

New methods for structure determination and speciation by NMR crystallography

Martins Balodis

NMR crystallography has been around for half a century, but with the advent of NMR crystal structure determination protocols in the last decade it has shown perspectives that were not seen before. Amalgamation of NMR and crystal structure determination has ...

EPFL2022

Design guidelines for next-generation sodium-nickel-chloride batteries

Daniel Alexander Landmann

Sodium-nickel-chloride batteries have a proven track record for backup power applications, but also show great potential for large-scale stationary electricity storage currently dominated by lithium-ion batteries. While lithium-ion cells rely on critical c ...

EPFL2022

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Structures of the (Imidazole)(n)H+ ... Ar (n=1,2,3) complexes determined from IR spectroscopy and quantum chemical calculations

Valeriu Scutelnic

SPRINGER/PLENUM PUBLISHERS2023

Water Structure at the Hydrophobic Nanodroplet Surface Revealedby Vibrational Sum Frequency Scattering Using Isotopic Dilution br

Sylvie Roke, Saranya Pullanchery Sankara Narayanan, Sergey Kulik

AMER CHEMICAL SOC2022

Design guidelines for next-generation sodium-nickel-chloride batteries

Daniel Alexander Landmann

EPFL2022