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

À propos
Confidentialité
Mentions légales

Graph Chatbot

Publications associées (31)

Salt Bridge Structure of Microhydrated Arginine Kinetically Trapped in the Gas Phase by Evaporative Cooling

Oleg Boyarkine, Andrei Zviagin

Aminoacids and peptides generally exhibit zwitterionic forms withsalt bridge (SB) structures in solution but charge-solvated (CS) motifsin the gas phase. Here, we report a study of non-covalent complexesof the protonated amino acid arginine, ArgH(+)(H2O)( ...

2023

Single emulsion drops for photocatalytic water splitting as a membrane-free approach to product separation

Sophia Haussener, Esther Amstad, Gaia De Angelis, Swarnava Nandy, Sangram Ashok Savant

The coevolution of hydrogen and oxygen during photocatalytic water splitting presents a challenge for efficient product separation. Here, we demonstrate membrane-free, drop-based photocatalytic water splitting with inherent product separation and competiti ...

2023

Deuterated TEKPol Biradicals and the Spin-Diffusion Barrier in MAS DNP

David Lyndon Emsley, Federico De Biasi, Yu Rao, Dominik Józef Kubicki, Amrit Venkatesh

The sensitivity of NMR spectroscopy is considerably enhanced by dynamic nuclear polarization (DNP). In DNP polarization is transferred from unpaired electrons of a polarizing agent to nearby proton spins. In solids, this transfer is followed by the transpo ...

Wiley-VCH Verlag GmbH2023

Antenna-coupled infrared nanospectroscopy of intramolecular vibrational interaction

Hatice Altug, Aurélian Michel John-Herpin, Felipe Herrera

Many photonic and electronic molecular properties, as well as chemical and biochemical reactivities are controlled by fast intramolecular vibrational energy redistribution (IVR). This fundamental ultrafast process limits coherence time in applications from ...

National Academy of Sciences2023

The role of Zn in C-S-H atomic structure, nucleation and growth

Anna Morales Melgares

The most promising solution towards cementitious materials with a lower carbon footprint is the partial substitution of the clinker by supplementary cementitious materials (SCMs) such as fly ash, blast furnace slag, limestone and calcined clays. The produc ...

EPFL2023

In Situ Monitoring of the Surface Evolution of a Silver Electrode from Polycrystalline to Well-Defined Structures

Yunchang Liang

Capturing the surface-structural dynamics of metal electrocatalysts under certain electrochemical environments is intriguingly desired for understanding the behavior of various metal-based electrocatalysts. However, in situ monitoring of the evolution of a ...

AMER CHEMICAL SOC2022

Effect of alkali, aluminium and equilibration time on calcium-silicate-hydrates

Yu Yan

Calcium silicate hydrate (C-S-H) is the main hydration product in Portland and blended cements, and greatly affects durability and mechanical properties of the hydrated cement. In the presence of Al-rich supplementary cementitious materials (SCMs), C-(A-)S ...

EPFL2022

Weakening effect of various pore fluids on the tensile strength of granite

Guanyi Lu

Laboratory three-point bending experiments are carried out to evaluate the effect of various fluids on the tensile strength of granite. The granite specimens were tested under both dry and saturated conditions. The fluids used to saturate the granite inclu ...

SPRINGER HEIDELBERG2022

Effect of alkali hydroxide on calcium silicate hydrate (C-S-H)

Karen Scrivener, Barbara Lothenbach, Yu Yan, Émilie Michèle L'Hôpital, Sheng-Yu Yang

This paper investigates the effect of KOH and NaOH on C-S-H structure and solubility. Both KOH and NaOH have a similar effect, they increase pH values and silicon concentrations, and decrease calcium concentrations. At higher alkali hydroxide concentration ...

Pergamon-Elsevier Science Ltd2022

Resolving the charging paradox of neat oil droplets in water

Sergey Kulik

The thesis covers the series of questions regarding the molecular structure and charge of oil nanodroplets in water. This work proposes a mechanism responsible for the stabilization of oil nanodroplets in water, which does not involve OH- adsorption. First ...

EPFL2022

Page 2 sur 4