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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

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Published on: March 24, 2018

Hydrogen-bonding and nuclear quantum effects in clays.

Pawan K J Kurapothula¹, Sam Shepherd¹, David M Wilkins¹

¹Atomistic Simulation Centre, School of Mathematics and Physics, Queen's University Belfast, Belfast BT7 1NN, Northern Ireland, United Kingdom.

The Journal of Chemical Physics

|March 2, 2022

Summary

Nuclear quantum effects slightly alter clay structure but significantly impact vibrational spectra by weakening hydrogen bonds. Including these quantum effects and reparameterizing force fields like CLAYFF improves computational modeling accuracy for clay systems.

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Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis

Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis

Published on: March 29, 2016

Area of Science:

Materials Science
Computational Chemistry
Physical Chemistry

Background:

Hydrogen bonds are crucial in clay chemistry, influencing interactions at surfaces and between layers.
Accurate computational models for clays require precise treatment of electronic structure.
Quantum delocalization of light nuclei, like hydrogen, can affect hydrogen-bonded systems.

Purpose of the Study:

To investigate the impact of nuclear quantum effects on clay structure and hydrogen bonding.
To analyze the influence of these effects on clay vibrational spectra.
To improve computational models for clay systems by incorporating nuclear quantum effects.

Main Methods:

Path integral molecular dynamics simulations were employed.
The study analyzed changes in clay structure and hydrogen bond strength.
Vibrational spectra, particularly O-H stretching peaks, were examined.

Main Results:

Nuclear quantum effects cause minor structural changes in clays, comparable to variations from different electronic structure theories.
Quantum effects weaken hydrogen bonds, with inter-layer bonds affected more than intra-layer bonds.
Significant shifts in O-H stretching peaks were observed in vibrational spectra due to weakened hydrogen bonds.

Conclusions:

Both electronic and nuclear quantum effects are essential for accurate computational modeling of clay vibrational spectra.
Reparameterization of the CLAYFF force field, incorporating nuclear quantum effects, enhances agreement with experimental O-H stretching spectra without compromising other properties.