Determination of Hydroquinone Clathrate Stability for Different Guest Molecules Using NPH Ensemble Molecular Dynamics.
4 affiliations
- 1Departamento de Física Aplicada, Universidade de Vigo, Vigo 36310, Spain.
- 2Laboratorio de Simulación Molecular y Química Computacional, CIQSO-Centro de Investigación en Química Sostenible and Departamento de Ciencias Integradas, Universidad de Huelva, Huelva 21006, Spain.
- 3Instituto de Química Física Blas Cabrera, CSIC, Madrid E-28006, Spain.
- 4Departamento de Ingeniería Química Industrial y del Medio Ambiente, Escuela Técnica Superior de Ingenieros Industriales, Universidad Politécnica de Madrid, Madrid 28006, Spain.
Abstract
Clathrates are crystalline compounds with a wide range of applications, particularly in the fields of storage of substances of interest (such as hydrogen) and gas separation. In this work, molecular dynamics simulations are used to investigate the stability of β-hydroquinone clathrates (HQ clathrates) containing guest molecules such as Ar, CH₄, H₂, and CO₂ in a pressure range between 100 and 1000 bar. To this end, the isobaric-isenthalpic (NPH) ensemble was used, which allows the equilibrium conditions to be studied without applying artificial temperature control, providing a direct and more realistic view of the thermodynamic response of the system. Atomistic models based on the OPLS-AA force field are used for this purpose. The results reveal a tendency for the coexistence temperature to increase with pressure, which is more pronounced for larger, apolar guests (Ar and CH₄) compared to smaller, polar species (H₂, CO₂). This study represents the first application of the NPH-based methodology to organic clathrates, demonstrating its effectiveness in studying the limiting thermodynamic conditions associated with phase transitions. The findings presented provide a solid theoretical framework for understanding the dynamic behavior of HQ clathrates and open up new perspectives for their use in the safe and reversible storage of hydrogen.
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BibTeX
@article{garcia2026determination,
title = {{Determination of Hydroquinone Clathrate Stability for Different Guest Molecules Using NPH Ensemble Molecular Dynamics.}},
author = {Brais R García and Jesús Algaba and Martín Pérez-Rodríguez and María M Conde and Felipe J Blas and Manuel M Piñeiro},
journal = {Energy \& fuels : an American Chemical Society journal},
year = {2026},
month = sep,
doi = {10.1021/acs.energyfuels.6c02939},
url = {https://europepmc.org/article/MED/42899248},
note = {CC BY},
}
RIS
TY - JOUR
TI - Determination of Hydroquinone Clathrate Stability for Different Guest Molecules Using NPH Ensemble Molecular Dynamics.
AU - Brais R García
AU - Jesús Algaba
AU - Martín Pérez-Rodríguez
AU - María M Conde
AU - Felipe J Blas
AU - Manuel M Piñeiro
PY - 2026
DA - 2026/09/30
JO - Energy & fuels : an American Chemical Society journal
DO - 10.1021/acs.energyfuels.6c02939
UR - https://europepmc.org/article/MED/42899248
AB - Clathrates are crystalline compounds with a wide range of applications, particularly in the fields of storage of substances of interest (such as hydrogen) and gas separation. In this work, molecular dynamics simulations are used to investigate the stability of β-hydroquinone clathrates (HQ clathrates) containing guest molecules such as Ar, CH₄, H₂, and CO₂ in a pressure range between 100 and 1000 bar. To this end, the isobaric-isenthalpic (NPH) ensemble was used, which allows the equilibrium conditions to be studied without applying artificial temperature control, providing a direct and more realistic view of the thermodynamic response of the system. Atomistic models based on the OPLS-AA force field are used for this purpose. The results reveal a tendency for the coexistence temperature to increase with pressure, which is more pronounced for larger, apolar guests (Ar and CH₄) compared to smaller, polar species (H₂, CO₂). This study represents the first application of the NPH-based methodology to organic clathrates, demonstrating its effectiveness in studying the limiting thermodynamic conditions associated with phase transitions. The findings presented provide a solid theoretical framework for understanding the dynamic behavior of HQ clathrates and open up new perspectives for their use in the safe and reversible storage of hydrogen.
SN - 0887-0624
ER -