Molecular simulations to understand and to design porous organic molecules

KE Jelfs, AI Cooper - Current Opinion in Solid State and Materials Science, 2013 - Elsevier
In this short review, we discuss the recent application of molecular modelling and electronic
structure calculations to the study of porous organic molecular materials. We focus on the …

Gas-Phase Synthesis and Characterization of CH4-Loaded Hydroquinone Clathrates

JW Lee, Y Lee, S Takeya, T Kawamura… - The Journal of …, 2010 - ACS Publications
A CH4-loaded hydroquinone (HQ) clathrate was synthesized via a gas-phase reaction using
the α-form of crystalline HQ and CH4 gas at 12 MPa and room temperature. Solid-state 13C …

[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 …

Molecular mechanisms of hydrogen-loaded β-hydroquinone clathrate

JL Daschbach, TM Chang, LR Corrales… - The Journal of …, 2006 - ACS Publications
Molecular dynamics simulations are used to investigate the molecular interactions of
hydrogen-loaded β-hydroquinone clathrate. It is found that, at lower temperatures, higher …

Spectroscopic identification and conversion rate of gaseous guest-loaded hydroquinone clathrates

JW Lee, KJ Choi, Y Lee, JH Yoon - Chemical Physics Letters, 2012 - Elsevier
The formation of hydroquinone clathrates with CO2, CH4, N2, and H2 was investigated
using X-ray diffraction, Raman spectroscopy, and solid-state 13C NMR spectroscopy. Of the …

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 …

Insights into the Crystal Structure and Clathration Selectivity of Organic Clathrates Formed with Hydroquinone and (CO2 + CH4) Gas Mixtures

JP Torré, H Gornitzka, R Coupan… - The Journal of …, 2019 - ACS Publications
Organic clathrates, particularly those formed by hydroquinone (HQ) and gas mixtures, have
been far less studied than other inclusion compounds, such as gas hydrates. In this study …

Clathrate hydrates in the system at pressures and temperatures up to 30 kbar and 140 °C

HT Lotz, JA Schouten - The Journal of Chemical Physics, 1999 - pubs.aip.org
Studies of the binary mixture H 2 O–Ar—by means of a quasi-isochoric scanning method—
have revealed the range of stability of clathrate hydrates in the high-pressure and high …

Experimental Determination of Phase Equilibria and Occupancies for CO2, CH4, and N2 Hydroquinone Clathrates

R Coupan, M Chabod, C Dicharry, J Diaz… - Journal of Chemical & …, 2016 - ACS Publications
Hydroquinone (HQ) forms organic clathrates in the presence of various gas molecules in
specific thermodynamic conditions. For some systems, clathrate phase equilibrium and …

Intermolecular interactions and electrostatic properties of the β-hydroquinone apohost: implications for supramolecular chemistry

HF Clausen, YS Chen, D Jayatilaka… - The Journal of …, 2011 - ACS Publications
The crystal structure of the β-polymorph of hydroquinone (β-HQ), the apohost of a large
family of clathrates, is reported with a specific focus on intermolecular interactions and the …