Research progress of molecular dynamics simulation on the formation-decomposition mechanism and stability of CO2 hydrate in porous media: A review

X Zhang, H Yang, T Huang, J Li, P Li, Q Wu… - … and Sustainable Energy …, 2022 - Elsevier
The technique of hydrate-based CO 2 storage in sediments is an alternative option to
mitigate global warming and reduce CO 2 emissions. The formation-decomposition …

Molecular insights into CO2 hydrate formation in the presence of hydrophilic and hydrophobic solid surfaces

Z He, F Mi, F Ning - Energy, 2021 - Elsevier
Microsecond molecular simulations have been performed on CO 2 hydrate formation in the
slit-nanopores of graphite and hydroxylated-silica surfaces. The simulation results show that …

Insights into carbon dioxide hydrate nucleation on the external basal surface of clay minerals from molecular dynamics simulations

Y Li, M Chen, H Tang, S Han, H Song… - ACS Sustainable …, 2022 - ACS Publications
CO2 hydrate nucleation on the surfaces of clay minerals is important because it is related to
CO2 storage in marine sediments. In this study, heterogeneous nucleation of CO2 hydrates …

Monte Carlo simulation studies of clathrate hydrates: A review

IN Tsimpanogiannis, IG Economou - The Journal of Supercritical Fluids, 2018 - Elsevier
Clathrate hydrates are encountered in a number of important industrial applications.
Therefore, their structural, transport, thermodynamic and kinetic properties are essential for …

What are the key factors governing the nucleation of CO 2 hydrate?

Z He, P Linga, J Jiang - Physical Chemistry Chemical Physics, 2017 - pubs.rsc.org
Microsecond molecular dynamics simulations were performed to provide molecular insights
into the nucleation of CO2 hydrate. The adsorption of sufficient CO2 molecules around CO2 …

Molecular dynamics simulations of CH4/CO2 hydrates nucleation in kaolinite particles

Y Li, J Zhu, S Han, B Zhang, H Tang, B Yuan… - Applied Surface …, 2023 - Elsevier
Nucleation and growth mechanism of CH 4/CO 2 hydrates has attracted great attention for
CH 4/CO 2 mixed gas separation and CO 2 sequestration. In this study, the nucleation …

Solubility of carbon dioxide in water: Some useful results for hydrate nucleation

J Algaba, IM Zerón, JM Míguez, J Grabowska… - The Journal of …, 2023 - pubs.aip.org
In this paper, the solubility of carbon dioxide (CO 2) in water along the isobar of 400 bar is
determined by computer simulations using the well-known TIP4P/Ice force field for water and …

Nucleation and dissociation of carbon dioxide hydrate in the inter-and intra-particle pores of dioctahedral smectite: Mechanistic insights from molecular dynamics …

Y Li, S Han, B Zhang, H Tang, J Han, H Kang… - Applied Clay …, 2022 - Elsevier
The storage of CO 2 in the form of gas hydrate is becoming common place in the field of
carbon capture and storage. Natural gas hydrate deposits are typically rich in clay minerals …

[HTML][HTML] Simulation of the carbon dioxide hydrate-water interfacial energy

J Algaba, E Acuña, JM Míguez, B Mendiboure… - Journal of Colloid and …, 2022 - Elsevier
Hypothesis Carbon dioxide hydrates are ice-like nonstoichiometric inclusion solid
compounds with importance to global climate change, and gas transportation and storage …

Molecular Understanding of Homogeneous Nucleation of CO2 Hydrates Using Transition Path Sampling

A Arjun, PG Bolhuis - The Journal of Physical Chemistry B, 2020 - ACS Publications
Carbon dioxide hydrate is a solid built from hydrogen-bond stabilized water cages that
encapsulate individual CO2 molecules. As potential candidates for reducing greenhouse …