Molecular Insights into Cage Occupancy of Hydrogen Hydrate: A Computational Study

Ma, Rui; Zhong, Hong; Liu, Jinxiang; Zhong, Jie; Yan, Youguo; Zhang, Jun; Xu, Jiafang

doi:10.3390/pr7100699

Cited by 12 publications

(10 citation statements)

References 53 publications

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“…Clathrate hydrates are inclusion compounds which incorporate guest molecules inside the polyhedral cages of the host framework, which is made up of hydrogen-bonded water molecules [9]. Within the clathrate lattice, water molecules form a network of hydrogen-bonded cavity structures that enclose the guests, the latter generally comprising single or mixed low-molecular-diameter gases and/or organic compounds (e.g., methane, tetrahydrofuran(THF)) [10][11][12][13][14][15].…”

Section: Introductionmentioning

confidence: 99%

Hydrogen Inter-Cage Hopping and Cage Occupancies inside Hydrogen Hydrate: Molecular-Dynamics Analysis

et al. 2020

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The inter-cage hopping in a type II clathrate hydrate with different numbers of H2 and D2 molecules, from 1 to 4 molecules per large cage, was studied using a classical molecular dynamics simulation at temperatures of 80 to 240 K. We present the results for the diffusion of these guest molecules (H2 or D2) at all of the different occupations and temperatures, and we also calculated the activation energy as the energy barrier for the diffusion using the Arrhenius equation. The average occupancy number over the simulation time showed that the structures with double and triple large-cage H2 occupancy appeared to be the most stable, while the small cages remained with only one guest molecule. A Markov model was also calculated based on the number of transitions between the different cage types.

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Section: Introductionmentioning

confidence: 99%

Hydrogen Inter-Cage Hopping and Cage Occupancies inside Hydrogen Hydrate: Molecular-Dynamics Analysis

et al. 2020

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“…The stability and chemical characteristics of natural gas hydrate (NGH) have been investigated since the 1930s [2][3][4]. Three main structures were identified: structural I (sI) and structural II (sII), which are cubic, and structure H (sH), which is hexagonal [5]. The structure form is mainly affected by the gas guest molecules and thermodynamic conditions [6].…”

Section: Introductionmentioning

confidence: 99%

Water Salinity as Potential Aid for Improving the Carbon Dioxide Replacement Process’ Effectiveness in Natural Gas Hydrate Reservoirs

et al. 2020

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Natural gas hydrates represent a valid opportunity to counteract two of the most serious issues that are affecting humanity this century: climate change and the need for new energy sources, due to the fast and constant increase in the population worldwide. The energy that might be produced with methane contained in hydrates is greater than any amount of energy producible with known conventional energy sources; being widespread in all oceans, they would greatly reduce problems and conflicts associated with the monopoly of energy sources. The possibility of extracting methane and simultaneously performing the permanent storage of carbon dioxide makes hydrate an almost carbon-neutral energy source. The main topic of scientific research is to improve the recovery of technologies and guest species replacement strategies in order to make the use of gas hydrates economically advantageous. In the present paper, an experimental study on how salt can alter the formation process of both methane and carbon dioxide hydrate was carried out. The pressure–temperature conditions existing between the two respective equilibrium curves are directly proportional to the effectiveness of the replacement process and thus its feasibility. Eighteen formation tests were realized at three different salinity values: 0, 30 and 37 g/L. Results show that, as the salinity degree increases, the space between CO2 and CH4 formation curves grows. A further aspect highlighted by the tests is how the carbon dioxide formation process tends to assume a very similar trend in all experiments, while curves obtained during methane tests show a similar trend but with some significant differences. Moreover, this tendency became more pronounced with the increase in the salinity degree.

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“…13–18 Generally, there is only one guest atom/molecule within each small cage, whereas two or more species can be encapsulated in the larger cages as reported in different multiple-occupancy studies. 19–25…”

Section: Introductionmentioning

confidence: 99%

Delving into guest-free and He-filled sI and sII clathrate hydrates: a first-principles computational study

Yanes-Rodríguez

Cabrera‐Ramírez

Prosmiti

2022

Phys. Chem. Chem. Phys.

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Molecular Insights into Cage Occupancy of Hydrogen Hydrate: A Computational Study

Cited by 12 publications

References 53 publications

Hydrogen Inter-Cage Hopping and Cage Occupancies inside Hydrogen Hydrate: Molecular-Dynamics Analysis

Hydrogen Inter-Cage Hopping and Cage Occupancies inside Hydrogen Hydrate: Molecular-Dynamics Analysis

Water Salinity as Potential Aid for Improving the Carbon Dioxide Replacement Process’ Effectiveness in Natural Gas Hydrate Reservoirs

Delving into guest-free and He-filled sI and sII clathrate hydrates: a first-principles computational study

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