Investigating the function and design of molecular materials through terahertz vibrational spectroscopy

PA Banks, EM Kleist, MT Ruggiero - Nature Reviews Chemistry, 2023 - nature.com
Terahertz spectroscopy has proved to be an essential tool for the study of condensed phase
materials. Terahertz spectroscopy probes the low-frequency vibrational dynamics of atoms …

Physical and molecular insights to Clathrate hydrate thermodynamics

N Thakre, AK Jana - Renewable and Sustainable Energy Reviews, 2021 - Elsevier
Clathrate hydrate forms by a combination of water and gas/liquid organic molecules in
favorable conditions of relatively low temperature and high pressure. The compound gained …

[图书][B] Gas Hydrates 1: Fundamentals, Characterization and Modeling

D Broseta, L Ruffine, A Desmedt - 2017 - books.google.com
Gas hydrates, or clathrate hydrates, are crystalline solids resembling ice, in which small
(guest) molecules, typically gases, are trapped inside cavities formed by hydrogen-bonded …

CO2–Hydroquinone Clathrate: Synthesis, Purification, Characterization and Crystal Structure

JP Torré, R Coupan, M Chabod, E Pere… - Crystal Growth & …, 2016 - ACS Publications
Organic clathrate compounds, particularly those formed between hydroquinone (HQ) and
gases, are supramolecular entities recently highlighted as promising alternatives for …

Molecular simulation of the phase diagram of methane hydrate: Free energy calculations, direct coexistence method, and hyperparallel tempering

D Jin, B Coasne - Langmuir, 2017 - ACS Publications
Different molecular simulation strategies are used to assess the stability of methane hydrate
under various temperature and pressure conditions. First, using two water molecular …

Computational study of the interplay between intermolecular interactions and CO 2 orientations in type I hydrates

M Pérez-Rodríguez, A Vidal-Vidal, JM Míguez… - Physical Chemistry …, 2017 - pubs.rsc.org
Carbon dioxide (CO2) molecules show a rich orientation landscape when they are
enclathrated in type I hydrates. Previous studies have described experimentally their …

[HTML][HTML] Evaluation of hydrogen storage ability of hydroquinone clathrates using molecular simulations

T Méndez-Morales, H Montes-Campos… - Journal of Molecular …, 2022 - Elsevier
Hydroquinone clathrates have been proposed as potential gas separation and storage
media. Experimental results have demonstrated enhanced preferential adsorption for certain …

New insights on gas hydroquinone clathrates using in situ Raman spectroscopy: Formation/dissociation mechanisms, kinetics, and capture selectivity

R Coupan, E Péré, C Dicharry… - The Journal of Physical …, 2017 - ACS Publications
Hydroquinone (HQ) is known to form organic clathrates with different gaseous species over
a wide range of pressures and temperatures. However, the enclathration reaction involving …

Upper storage-capacity limit and multiple occupancy phenomena in H 2-hydroquinone clathrates using Monte Carlo and DFT simulations

B Parage, C Miqueu, M Pérez-Rodríguez… - Physical Chemistry …, 2024 - pubs.rsc.org
The upper hydrogen-storage capacity limit of the β-hydroquinone clathrate has been
investigated using hybrid Grand–Canonical Monte Carlo/Molecular Dynamics simulations …

Insights into host–guest binding in hydroquinone clathrates: Single-crystal X-ray and neutron diffraction, and complementary computational studies on the …

A Grosjean, PR Spackman, AJ Edwards… - Crystal Growth & …, 2021 - ACS Publications
High-resolution 100 K X-ray and neutron single-crystal diffraction data of the non-
stoichiometric hydroquinone-CO2 (HQ-CO2) clathrate are combined, with the aim of …