Monte Carlo study of sII and sH argon hydrates with multiple occupancy of cages

Papadimitriou, Nikolaos I.; Tsimpanogiannis, Ioannis N.; Papaioannou, Antonios; Stubos, A.K.

doi:10.1080/08927020802101734

Cited by 32 publications

(13 citation statements)

References 47 publications

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“…However, molecular simulations, both Monte Carlo and molecular dynamics simulations, are also a valuable tool for the study of gas hydrate properties. Gas hydrate structure can be determined by crystallographic experiments, therefore computer simulations have been carried out to study hydrate formation/dissociation, gas adsorption into the hydrate phase, and to test the assumptions made in the development of vdW-P theory (for example : Tester et al, 1972;Sparks and Tester, 1992;Tanaka, 1998;Wierzchowski and Monson, 2007;Sizov and Piotrovskaya, 2007;Papadimitriou et al, 2008;Chakraborty and Gelb, 2012;Glavatskiy et al, 2012;Ravipati and Sudeep, 2013;Lasich et al, 2014). A distinct advantage of studying gas hydrate systems using molecular simulation is that it allows the study of hypothetical gas hydrate states (such as a zero occupancy hydrate) or systems under conditions that would be difficult and/or expensive to study experimentally.…”

Section: Introductionmentioning

confidence: 99%

Constant pressure Gibbs ensemble Monte Carlo simulations for the prediction of structure I gas hydrate occupancy

Henley

Lucia

2015

Journal of Natural Gas Science and Engineering

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Section: Introductionmentioning

confidence: 99%

Constant pressure Gibbs ensemble Monte Carlo simulations for the prediction of structure I gas hydrate occupancy

Henley

Lucia

2015

Journal of Natural Gas Science and Engineering

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“…For example, in studies carried out by Papadimitriou et al. ( Papadimitriou et al, 2008 ), Sugahara et al. ( Sugahara et al, 2010 ), and Martín et al.…”

Section: Figures Of Meritmentioning

confidence: 99%

“…Furthermore, performance of different promotors under high pressures has been investigated. For example, in studies carried out by Papadimitriou et al (Papadimitriou et al, 2008), Sugahara et al (Sugahara et al, 2010), and Martín et al (Martín and Peters, 2009), the hydrogen storage capacities obtained with different promotors, i.e., MCH, THF, MTBE, and DMCH, and at pressures of 145MPa, 75MPa, and 60MPa were measured. The following ranking of the promotors was presented according to the results: THF > MCH > MTBE > DMCH, which implies that THF with a storage capacity of 3.44% delivers the highest capacity.…”

Section: Ll Open Accessmentioning

confidence: 99%

The potential of hydrogen hydrate as a future hydrogen storage medium

2021

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Summary Hydrogen is recognized as the “future fuel” and the most promising alternative of fossil fuels due to its remarkable properties including exceptionally high energy content per unit mass (142 ), low mass density, and massive environmental and economical upsides. A wide spectrum of methods in production, especially carbon-free approaches, purification, and storage have been investigated to bring this energy source closer to the technological deployment. Hydrogen hydrates are among the most intriguing material paradigms for storage due to their appealing properties such as low energy consumption for charge and discharge, safety, cost-effectiveness, and favorable environmental features. Here, we comprehensively discuss the progress in understanding of hydrogen clathrate hydrates with an emphasis on charging/discharging rate of (i.e. hydrate formation and dissociation rates) and the storage capacity. A thorough understanding on phase equilibrium of the hydrates and its variation through different materials is provided. The path toward ambient temperature and pressure hydrogen batteries with high storage capacity is elucidated. We suggest that the charging rate of in this storage medium and long cyclic performance are more immediate challenges than storage capacity for technological translation of this storage medium. This review and provided outlook establish a groundwork for further innovation on hydrogen hydrate systems for promising future of hydrogen fuel.

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“…In a sequence of three papers, Papadimitriou et al [47][48][49] performed Monte Carlo molecular simulations in the Grand Canonical Ensemble to study the multiple occupancy of argon and hydrogen in the various cavities of structures II and H.…”

Section: Modeling Of Hydrogen Clathrate Hydratesmentioning

confidence: 99%

Clathrate Hydrates

Shariati¹,

Raeissi²,

Peters³

2010

Handbook of Hydrogen Storage

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Hydrogen fuel, if provided via a green method, is renewable and environmentally friendly. However, the lack of practical storage methods has restricted its use to such an extent that hydrogen storage is currently a crucial obstacle in the development of a hydrogen economy. The challenge, particularly for mobile applications, is that the hydrogen storing system needs to be lightweight and compact. The two most popular methods currently being used are the storage of hydrogen as compressed gas under high pressures, or as a cryogenic liquid. To approach the goals required to develop a hydrogen economy, researchers are investigating a range of different techniques.A practical hydrogen storage method must satisfy a number of requirements [1]:1) high hydrogen content per unit mass 2) high hydrogen content per unit volume 3) moderate synthesis pressure (preferably less than 400 MPa, the pressure that can be reached by a simple compressor) 4) near ambient pressure and moderate temperature for storage 5) fast and efficient hydrogen release 6) environmentally friendly byproducts, if any.The most common ways of storing hydrogen fuel as liquid hydrogen and compressed hydrogen gas have the drawbacks that the fuel needs to be stored at extremely low temperatures (20 K for liquid hydrogen) or at high pressures (35 MPa for compressed hydrogen) [2]. To overcome such issues, much attention is currently being given to storing hydrogen in solid-state materials. Recently emerging materials include doped carbon-based nanostructures [3], metal organic frameworks [4], metallic hydrides [5], complex hydrides and destabilized hydrides [6, 7]. However, no material so Handbook of Hydrogen Storage. Edited by Michael Hirscher

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Monte Carlo study of sII and sH argon hydrates with multiple occupancy of cages

Cited by 32 publications

References 47 publications

Constant pressure Gibbs ensemble Monte Carlo simulations for the prediction of structure I gas hydrate occupancy

Constant pressure Gibbs ensemble Monte Carlo simulations for the prediction of structure I gas hydrate occupancy

The potential of hydrogen hydrate as a future hydrogen storage medium

Clathrate Hydrates

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