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Journal articles on the topic 'Hydrogen clathrate hydrate'

Author: Grafiati

Published: 4 June 2021

Last updated: 1 February 2022

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1

Ahn, Yun-Ho, Byeonggwan Lee, and Kyuchul Shin. "Structural Identification of Binary Tetrahydrofuran + O2 and 3-Hydroxytetrahydrofuran + O2 Clathrate Hydrates by Rietveld Analysis with Direct Space Method." Crystals 8, no. 8 (August 18, 2018): 328. http://dx.doi.org/10.3390/cryst8080328.

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The structural determination of clathrate hydrates, nonstoichiometric crystalline host-guest materials, is challenging because of the dynamical disorder and partial cage occupancies of the guest molecules. The application of direct space methods with Rietveld analysis can determine the powder X-ray diffraction (PXRD) patterns of clathrates. Here, we conducted Rietveld analysis with the direct space method for the structural determination of binary tetrahydrofuran (THF) + O2 and 3-hydroxytetrahydrofuran (3-OH THF) + O2 clathrate hydrates in order to identify the hydroxyl substituent effect on interactions between the host framework and the cyclic ether guest molecules. The refined PXRD results reveal that the hydroxyl groups are hydrogen-bonded to host hexagonal rings of water molecules in the 51264 cage, while any evidences of hydrogen bonding between THF guests and the host framework were not observed from PXRD at 100 K. This guest-host hydrogen bonding is thought to induce slightly larger 512 cages in the 3-OH THF hydrate than those in the THF hydrate. Consequently, the disorder dynamics of the secondary guest molecules also can be affected by the hydrogen bonding of larger guest molecules. The structural information of binary clathrate hydrates reported here can improve the understanding of the host-guest interactions occurring in clathrate hydrates and the specialized methodologies for crystal structure determination of clathrate hydrates.

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2

Hashimoto, Shunsuke, Takaaki Tsuda, Kyohei Ogata, Takeshi Sugahara, Yoshiro Inoue, and Kazunari Ohgaki. "Thermodynamic Properties of Hydrogen + Tetra-n-Butyl Ammonium Bromide Semi-Clathrate Hydrate." Journal of Thermodynamics 2010 (December 10, 2010): 1–5. http://dx.doi.org/10.1155/2010/170819.

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Thermodynamic stability and hydrogen occupancy on the hydrogen + tetra-n-butyl ammonium bromide semi-clathrate hydrate were investigated by means of Raman spectroscopic and phase equilibrium measurements under the three-phase equilibrium condition. The structure of mixed gas hydrates changes from tetragonal to another structure around 95 MPa and 292 K depending on surrounding hydrogen fugacity. The occupied amount of hydrogen in the semi-clathrate hydrate increases significantly associated with the structural transition. Tetra-n-butyl ammonium bromide semi-clathrate hydrates can absorb hydrogen molecules by a pressure-swing without destroying the hydrogen bonds of hydrate cages at 15 MPa or over.

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3

BELOSLUDOV, V. R., O. S. SUBBOTIN, R. V. BELOSLUDOV, H. MIZUSEKI, Y. KAWAZOE, and J. KUDOH. "THERMODYNAMICS AND HYDROGEN STORAGE ABILITY OF BINARY HYDROGEN + HELP GAS CLATHRATE HYDRATE." International Journal of Nanoscience 08, no. 01n02 (February 2009): 57–63. http://dx.doi.org/10.1142/s0219581x0900589x.

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Storage of hydrogen as hydrogen hydrate is a promising alternative technology to liquefied hydrogen at cryogenic temperatures or compressed hydrogen at high pressures. In this paper, computer simulation is performed based on the solid solution theory of clathrates of van der Waals and Platteeuw with some modifications that include in particular the account of multiple cage occupancies and host relaxation. The quasiharmonic lattice dynamics method employed here gives the free energy of clathrate hydrate to first order in the anharmonicity of intermolecular potential and permits to take into account quantum zero-point vibration of host lattice and hydrogen in the cages. It is employed to study the thermodynamic functions of binary (mixed) H 2– CH 4 hydrates of cubic structure II (sII) and hexagonal structure H (sH). It is shown that at divariant equilibrium "gas phase–gas hydrate" with increasing pressure the filling of large cavities by hydrogen proceeds gradually from single filling to the maximal number of hydrogen molecules in clusters included in large cages (four in sII and five in sH) preserving stability of the hydrogen–methane hydrates sII and sH. The results show that mass fraction of hydrogen in the mixed sH hydrate is significantly lower than in the mixed sII hydrate. Pressure of monovariant equilibrium " IceI h–gas phase–mixed sII hydrate" with increasing methane concentration in the gas phase lowers in comparison with the pressure of pure hydrogen hydrate formation. For the mixed hydrogen + methane sH hydrates, it was demonstrated that thermodynamic stability depends on the filling degree of small cavities by methane molecules and stability area shifts to lower pressure with increasing filling.

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4

Ghaani, Mohammad Reza, Satoshi Takeya, and Niall J. English. "Hydrogen Storage in Propane-Hydrate: Theoretical and Experimental Study." Applied Sciences 10, no. 24 (December 15, 2020): 8962. http://dx.doi.org/10.3390/app10248962.

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There have been studies on gas-phase promoter facilitation of H2-containing clathrates. In the present study, non-equilibrium molecular dynamics (NEMD) simulations were conducted to analyse hydrogen release and uptake from/into propane planar clathrate surfaces at 180–273 K. The kinetics of the formation of propane hydrate as the host for hydrogen as well as hydrogen uptake into this framework was investigated experimentally using a fixed-bed reactor. The experimental hydrogen storage capacity propane hydrate was found to be around 1.04 wt% in compare with the theoretical expected 1.13 wt% storage capacity of propane hydrate. As a result, we advocate some limitation of gas-dispersion (fixed-bed) reactors such as the possibility of having un-reacted water as well as limited diffusion of hydrogen in the bulk hydrate.

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5

Mao, W. L. "Hydrogen Clusters in Clathrate Hydrate." Science 297, no. 5590 (September 27, 2002): 2247–49. http://dx.doi.org/10.1126/science.1075394.

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6

Ghaani, Mohammad Reza, Judith M. Schicks, and Niall J. English. "A Review of Reactor Designs for Hydrogen Storage in Clathrate Hydrates." Applied Sciences 11, no. 2 (January 6, 2021): 469. http://dx.doi.org/10.3390/app11020469.

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Clathrate hydrates are ice-like, crystalline solids, composed of a three-dimensional network of hydrogen bonded water molecules that confines gas molecules in well-defined cavities that can store gases as a solid solution. Ideally, hydrogen hydrates can store hydrogen with a maximum theoretical capacity of about 5.4 wt%. However, the pressures necessary for the formation of such a hydrogen hydrate are 180–220 MPa and therefore too high for large-scale plants and industrial use. Thus, since the early 1990s, there have been numerous studies to optimize pressure and temperature conditions for hydrogen formation and storage and to develop a proper reactor type via optimisation of the heat and mass transfer to maximise hydrate storage capacity in the resulting hydrate phase. So far, the construction of the reactor has been developed for small, sub-litre scale; and indeed, many attempts were reported for pilot-scale reactor design, on the multiple-litre scale and larger. The purpose of this review article is to compile and summarise this knowledge in a single article and to highlight hydrogen-storage prospects and future challenges.

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7

Mulder, Fokko M., Marnix Wagemaker, Lambert van Eijck, and Gordon J. Kearley. "Hydrogen in Porous Tetrahydrofuran Clathrate Hydrate." ChemPhysChem 9, no. 9 (June 23, 2008): 1331–37. http://dx.doi.org/10.1002/cphc.200700833.

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8

Di Profio, Pietro, Simone Arca, Raimondo Germani, and Gianfranco Savelli. "Novel Nanostructured Media for Gas Storage and Transport: Clathrate Hydrates of Methane and Hydrogen." Journal of Fuel Cell Science and Technology 4, no. 1 (April 6, 2006): 49–55. http://dx.doi.org/10.1115/1.2393304.

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In the last years the development of fuel cell (FC) technology has highlighted the correlated problem of storage and transportation of gaseous fuels, particularly hydrogen and methane. In fact, forecasting a large scale application of the FC technology in the near future, the conventional technologies of storage and transportation of gaseous fuels will be inadequate to support an expectedly large request. Therefore, many studies are being devoted to the development of novel efficient technologies for gas storage and transport; one of those is methane and hydrogen storage in solid, water-based clathrate hydrates. Clathrate hydrates (CH) are nonstoichiometric, nanostructured complexes of small “guest” molecules enclosed into water cages, which typically form at relatively low temperature-high pressure. In nature, CH of natural gas represent an unconventional and unexploited energy source and methane hydrate technology is already applied industrially. More recently, striking literature reports showed a rapid approach to the possibility of obtaining hydrogen hydrates at room temperature/mild pressures. Methane hydrate formation has been shown to be heavily promoted by some chemicals, notably amphiphiles. Our research is aimed at understanding the basic phenomena underlying CH formation, with a goal to render hydrate formation conditions milder, and increase the concentration of gas within the CH. In the present paper, we show the results of a preliminary attempt to relate the structural features of several amphiphilic additives to the kinetic and thermodynamic parameters of methane hydrate formation—e.g., induction times, rate of formation, occupancy, etc. According to the present study, it is found that a reduction of induction time does not necessarily correlate to an increase of the formation rate and occupancy, and so on. This may be related to the nature of chemical moieties forming a particular amphiphile (e.g., the hydrophobic tail, head group, counterion, etc.). Moreover, a chemometric approach is presented which is aimed at obtaining information on the choice of coformers for H2 storage in hydrates at mild pressures and temperatures.

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9

Alavi, Saman, and John A Ripmeester. "Hydrogen-Gas Migration through Clathrate Hydrate Cages." Angewandte Chemie International Edition 46, no. 32 (August 13, 2007): 6102–5. http://dx.doi.org/10.1002/anie.200700250.

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10

Alavi, Saman, and John A Ripmeester. "Hydrogen-Gas Migration through Clathrate Hydrate Cages." Angewandte Chemie 119, no. 32 (August 13, 2007): 6214–17. http://dx.doi.org/10.1002/ange.200700250.

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11

Alavi, Saman, and John A Ripmeester. "Hydrogen-Gas Migration through Clathrate Hydrate Cages." Angewandte Chemie 119, no. 47 (December 3, 2007): 9091. http://dx.doi.org/10.1002/ange.200790242.

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12

Alavi, Saman, and John A Ripmeester. "Hydrogen-Gas Migration through Clathrate Hydrate Cages." Angewandte Chemie International Edition 46, no. 47 (December 3, 2007): 8933. http://dx.doi.org/10.1002/anie.200790242.

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13

Strobel, Timothy A., Carolyn A. Koh, and E. Dendy Sloan. "Hydrogen storage properties of clathrate hydrate materials." Fluid Phase Equilibria 261, no. 1-2 (December 2007): 382–89. http://dx.doi.org/10.1016/j.fluid.2007.07.028.

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14

Skiba, Sergey S., Eduard G. Larionov, Andrej Yu Manakov, Boris A. Kolesov, Aleksei I. Ancharov, and Eugeny Ya Aladko. "Double clathrate hydrate of propane and hydrogen." Journal of Inclusion Phenomena and Macrocyclic Chemistry 63, no. 3-4 (December 6, 2008): 383–86. http://dx.doi.org/10.1007/s10847-008-9521-6.

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15

Hu, Yun Hang, and Eli Ruckenstein. "Clathrate Hydrogen Hydrate—A Promising Material for Hydrogen Storage." Angewandte Chemie International Edition 45, no. 13 (March 20, 2006): 2011–13. http://dx.doi.org/10.1002/anie.200504149.

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16

Liu, Chang Ling, Qing Guo Meng, Cheng Feng Li, and Yu Guang Ye. "Novel Clathrate Materials for Hydrogen Storage: H₂ Store in N₂ Hydrate." Advanced Materials Research 512-515 (May 2012): 957–60. http://dx.doi.org/10.4028/www.scientific.net/amr.512-515.957.

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In recent years, solid clathrate gas hydrates are considered to be promising materials for hydrogen storage because they can trap molecular hydrogen within their cages formed by a hydrogen-bond water network. In this paper, we firstly synthesized the nitrogen hydrates, and then used these hydrates for hydrogen storage. The H2 storage potential in these hydrates is investigated by Raman spectrometry technique. The spectral properties show that the multiple H2 occupancies of large cages of N2 hydrates have been realized under mild condition (16 MPa and 255 K) when exposing N2 hydrates in pressurized H2 gas. The results suggest that nitrogen clathrate hydrates are prospective media for H2 storage and may help to design and produce new hydrogen storage materials.

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17

Lee, Byeonggwan, Jeongtak Kim, Kyuchul Shin, Ki Hun Park, Minjun Cha, Saman Alavi, and John A. Ripmeester. "Managing hydrogen bonding in the clathrate hydrate of the 1-pentanol guest molecule." CrystEngComm 23, no. 26 (2021): 4708–16. http://dx.doi.org/10.1039/d1ce00583a.

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18

Burnham, Christian J., Zdenek Futera, and Niall J. English. "Quantum and classical inter-cage hopping of hydrogen molecules in clathrate hydrate: temperature and cage-occupation effects." Physical Chemistry Chemical Physics 19, no. 1 (2017): 717–28. http://dx.doi.org/10.1039/c6cp06531g.

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19

Glew, David N. "Aqueous nonelectrolyte solutions. Part XVII. Formula of hydrogen sulfide hydrate and its dissociation thermodynamic functions." Canadian Journal of Chemistry 78, no. 9 (September 1, 2000): 1204–13. http://dx.doi.org/10.1139/v00-121.

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Literature data for the saturation vapor pressure P(hl1g) of hydrogen sulfide hydrate with water, at 43 temperatures between quadruple points Q(hs1l1g) at 0.4°C and Q(hl1l2g) at 29.484°C, are properly represented by a six-parameter equation to give a standard error (SE) of 0.13% on a hydrate pressure measurement of unit weight. Equilibrium hydrogen sulfide and water fugacities and the gas and aqueous phase compositions are derived using the RedlichKwong equation of state. Literature data for the saturation vapor pressure P(hs1g) of hydrogen sulfide hydrate with ice, at 15 temperatures between 1.249 and 21.083°C, are properly represented by a two-parameter equation to give a SE of 0.26% on a single hydrate pressure measurement. Quadruple point Q(hs1l1g) is evaluated at temperature 0.413° with SE 0.042°C and at pressure 94.7 with SE 0.26 kPa. Using the thermodynamic method, described for deuterium sulfide D-hydrate, the equilibrium fugacities of hydrogen sulfide are used to define 43 equilibrium constants Kp(h[Formula: see text]l1g) for hydrate dissociation into water and hydrogen sulfide gas. The temperature dependence of ln Kp(h[Formula: see text]l1g) is represented by a three-parameter thermodynamic equation which gives both values and standard errors (i) for Kp(h[Formula: see text]l1g), and for δHot(h[Formula: see text]l1g) and δCpot(h[Formula: see text]l1g), the standard enthalpy and heat capacity changes for hydrate dissociation and (ii) for n = r the approximate formula number of the hydrate H2S·nH2O at each experimental temperature. The formula H2S·6.119H2O with standard error 0.029H2O is found for hydrogen sulfide hydrate with water at lower quadruple point Q(hs1l1g) 0.413°C: an approximate formula H2S·5.869H2O with SE 0.026H2O is found at upper quadruple point Q(hl1l2g) 29.484°C. These estimates for the formula of hydrogen sulfide hydrate at its quadruple points are not significantly different from those found for the deuterium sulfide D-hydrate.Key words: clathrate hydrate of hydrogen sulfide, hydrogen sulfide hydrate, formula of hydrogen sulfide hydrate, thermodynamics of clathrate hydrate dissociation, dissociation equilibrium constant of hydrogen sulfide hydrate, standard enthalpy and heat capacity changes for dissociation of hydrogen sulfide hydrate.

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20

Alavi, Saman, and John A. Ripmeester. "Migration of hydrogen radicals through clathrate hydrate cages." Chemical Physics Letters 479, no. 4-6 (September 2009): 234–37. http://dx.doi.org/10.1016/j.cplett.2009.08.044.

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21

Benoit, David M., David Lauvergnat, and Yohann Scribano. "Does cage quantum delocalisation influence the translation–rotational bound states of molecular hydrogen in clathrate hydrate?" Faraday Discussions 212 (2018): 533–46. http://dx.doi.org/10.1039/c8fd00087e.

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22

Strobel, Timothy A., Keith C. Hester, E. Dendy Sloan, and Carolyn A. Koh. "A Hydrogen Clathrate Hydrate with Cyclohexanone: Structure and Stability." Journal of the American Chemical Society 129, no. 31 (August 2007): 9544–45. http://dx.doi.org/10.1021/ja072074h.

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23

Cha, Jong-Ho, Wonhee Lee, and Huen Lee. "Hydrogen Gas Sensor Based on Proton-Conducting Clathrate Hydrate." Angewandte Chemie International Edition 48, no. 46 (November 2, 2009): 8687–90. http://dx.doi.org/10.1002/anie.200903501.

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24

Cha, Jong-Ho, Wonhee Lee, and Huen Lee. "Hydrogen Gas Sensor Based on Proton-Conducting Clathrate Hydrate." Angewandte Chemie 121, no. 46 (November 2, 2009): 8843–46. http://dx.doi.org/10.1002/ange.200903501.

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25

Smirnov, Grigory S., and Vladimir V. Stegailov. "Toward Determination of the New Hydrogen Hydrate Clathrate Structures." Journal of Physical Chemistry Letters 4, no. 21 (October 9, 2013): 3560–64. http://dx.doi.org/10.1021/jz401669d.

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26

Nagai, Yorihiko, Hiroki Yoshioka, Masaki Ota, Yoshiyuki Sato, Hiroshi Inomata, Richard L. Smith, and Cor J. Peters. "Binary hydrogen-tetrahydrofuran clathrate hydrate formation kinetics and models." AIChE Journal 54, no. 11 (November 2008): 3007–16. http://dx.doi.org/10.1002/aic.11587.

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27

Dureckova, Hana, Tom K. Woo, Konstantin A. Udachin, John A. Ripmeester, and Saman Alavi. "The anomalous halogen bonding interactions between chlorine and bromine with water in clathrate hydrates." Faraday Discussions 203 (2017): 61–77. http://dx.doi.org/10.1039/c7fd00064b.

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Clathrate hydrate phases of Cl₂ and Br₂ guest molecules have been known for about 200 years. The crystal structure of these phases was recently re-determined with high accuracy by single crystal X-ray diffraction. In these structures, the water oxygen–halogen atom distances are determined to be shorter than the sum of the van der Waals radii, which indicates the action of some type of non-covalent interaction between the dihalogens and water molecules. Given that in the hydrate phases both lone pairs of each water oxygen atom are engaged in hydrogen bonding with other water molecules of the lattice, the nature of the oxygen–halogen interactions may not be the standard halogen bonds characterized recently in the solid state materials and enzyme–substrate compounds. The nature of the halogen–water interactions for the Cl₂ and Br₂ molecules in two isolated clathrate hydrate cages has recently been studied with ab initio calculations and Natural Bond Order analysis (Ochoa-Resendiz et al. J. Chem. Phys. 2016, 145, 161104). Here we present the results of ab initio calculations and natural localized molecular orbital analysis for Cl₂ and Br₂ guests in all cage types observed in the cubic structure I and tetragonal structure I clathrate hydrates to characterize the orbital interactions between the dihalogen guests and water. Calculations with isolated cages and cages with one shell of coordinating molecules are considered. The computational analysis is used to understand the nature of the halogen bonding in these materials and to interpret the guest positions in the hydrate cages obtained from the X-ray crystal structures.

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28

Russina, Margarita, Evout Kemner, and Ferenc Mezei. "Impact of the Confinement on the Intra-Cage Dynamics of Molecular Hydrogen in Clathrate Hydrates." Materials Science Forum 879 (November 2016): 1294–99. http://dx.doi.org/10.4028/www.scientific.net/msf.879.1294.

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We have studied the diffusive mobility of hydrogen molecules confined in different size cages in clathrate hydrates. In clathrate hydrate H2 molecules are effectively stored by confinement in two different size cages of the nanoporous host structure with accessible volumes of about 0.50 and 0.67 nm diameters, respectively. For the processes of sorption and desorption of the stored hydrogen the diffusive mobility of the molecules plays a fundamental role. In the present study we have focused on the dynamics of the H2 molecules inside the cages as one aspect of global guest molecule mobility across the crystalline host structure. We have found that for the two cage sizes different in diameter by only 34 % and in volume by about a factor of 2.4, the dimension can modify the diffusive mobility of confined hydrogen in both directions, i.e. reducing and surprisingly enhancing mobility compared to the bulk at the same temperature. In the smaller cages of clathrate hydrates hydrogen molecules are localized in the center of the cages even at temperatures >100 K. Confinement in the large cages leads to the onset already at T=10 K of jump diffusion between sorption sites separated from each other by about 2.9 Å at the 4 corners of a tetrahedron. At this temperature bulk hydrogen is frozen at ambient pressure and shows no molecular mobility on the same time scale. A particular feature of this diffusive mobility is the pronounced dynamic heterogeneity: only a temperature dependent fraction of the H2 molecules was found mobile on the time scale covered by the neutron spectrometer used. The differences in microscopic dynamics inside the cages of two different sizes can help to explain the differences in the parameters of macroscopic mobility: trapping of hydrogen molecules in smaller pores matching the molecule size can to play a role in the higher desorption temperature for the small cages.

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29

Ogata, Kyohei, Takaaki Tsuda, Shingo Amano, Shunsuke Hashimoto, Takeshi Sugahara, and Kazunari Ohgaki. "Hydrogen storage in trimethylamine hydrate: Thermodynamic stability and hydrogen storage capacity of hydrogen+trimethylamine mixed semi-clathrate hydrate." Chemical Engineering Science 65, no. 5 (March 2010): 1616–20. http://dx.doi.org/10.1016/j.ces.2009.10.030.

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30

Mesbah, Mohammad, Ebrahim Soroush, and Mashallah Rezakazemi. "Modeling Dissociation Pressure of Semi-Clathrate Hydrate Systems Containing CO2, CH4, N2, and H2S in the Presence of Tetra-n-butyl Ammonium Bromide." Journal of Non-Equilibrium Thermodynamics 44, no. 1 (January 28, 2019): 15–28. http://dx.doi.org/10.1515/jnet-2018-0015.

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Abstract In this study, the phase equilibria of semi-clathrate hydrates of methane (CH4), carbon dioxide (CO2), nitrogen (N2), and hydrogen sulfide (H2S) in an aqueous solution of tetra-n-butyl ammonium bromide (TBAB) were modeled using a correlation based on a two-stage formation mechanism: a quasi-chemical reaction that forms basic semi-clathrate hydrates and adsorption of guest molecules in the linked cavities of the basic semi-clathrate hydrate. The adsorption of guest molecules was described by the Langmuir adsorption theory and the fugacity of the gas phase was calculated by Peng–Robinson (PR) equation of state (EOS). The water activity in the presence of TBAB was calculated using a correlation, dependent on temperature, the TBAB mass fraction, and the nature of the guest molecule. These equations were coupled together and form a correlation which was linked to a genetic algorithm for optimization of tuning parameters. The results showed an excellent agreement between model results and experimental data. In addition, an outlier diagnostic was performed for finding any possible doubtful data and assessing the applicability of the model. The results showed that more than 97 % of the data were reliable and they were in the applicability domain of the model.

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31

Gets, Kirill, Vladimir Belosludov, Ravil Zhdanov, Yulia Bozhko, Rodion Belosludov, Oleg Subbotin, Nikita Marasanov, and Yoshiyuki Kawazoe. "Transformation of hydrogen bond network during CO2 clathrate hydrate dissociation." Applied Surface Science 499 (January 2020): 143644. http://dx.doi.org/10.1016/j.apsusc.2019.143644.

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32

Pefoute, E., E. Kemner, J. C. Soetens, M. Russina, and A. Desmedt. "Diffusive Motions of Molecular Hydrogen Confined in THF Clathrate Hydrate." Journal of Physical Chemistry C 116, no. 32 (August 6, 2012): 16823–29. http://dx.doi.org/10.1021/jp3008656.

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33

Keβler, Thomas R., and Manfred D. Zeidler. "NMR relaxation in the double clathrate hydrate tetrahydrofuran/hydrogen sulfide." Journal of Molecular Liquids 129, no. 1-2 (October 2006): 39–43. http://dx.doi.org/10.1016/j.molliq.2006.08.012.

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34

Strobel, Timothy A., Carolyn A. Koh, and E. Dendy Sloan. "Water Cavities of sH Clathrate Hydrate Stabilized by Molecular Hydrogen." Journal of Physical Chemistry B 112, no. 7 (February 2008): 1885–87. http://dx.doi.org/10.1021/jp7110549.

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35

Lokshin, Konstantin A., and Yusheng Zhao. "Fast synthesis method and phase diagram of hydrogen clathrate hydrate." Applied Physics Letters 88, no. 13 (March 27, 2006): 131909. http://dx.doi.org/10.1063/1.2190273.

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36

Yoshioka, Hiroki, Masaki Ota, Yoshiyuki Sato, Masaru Watanabe, Hiroshi Inomata, Richard L. Smith, and Cor J. Peters. "Decomposition kinetics and recycle of binary hydrogen-tetrahydrofuran clathrate hydrate." AIChE Journal 57, no. 1 (March 3, 2010): 265–72. http://dx.doi.org/10.1002/aic.12241.

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37

Komatsu, Hiroyuki, Hiroki Yoshioka, Masaki Ota, Yoshiyuki Sato, Masaru Watanabe, Richard L. Smith, and Cor J. Peters. "Phase Equilibrium Measurements of Hydrogen−Tetrahydrofuran and Hydrogen−Cyclopentane Binary Clathrate Hydrate Systems." Journal of Chemical & Engineering Data 55, no. 6 (June 10, 2010): 2214–18. http://dx.doi.org/10.1021/je900767h.

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38

SHIMIZU, Hiroyasu, and Shigeo SASAKI. "Hydrogen Molecules are Encapsulated in Hydrogen-Bonded Water Cavities: Recent Developments of Hydrogen Clathrate Hydrate." Review of High Pressure Science and Technology 15, no. 3 (2005): 247–51. http://dx.doi.org/10.4131/jshpreview.15.247.

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39

Mootz, Dietrich, and Dieter Stäben. "Die Hydrate von tert-Butanol: Kristallstruktur von Me3COH · 2H2O und Me3COH · 7H2O [1] / The Hydrates of tert-Butanol: Crystal Structure of Me3COH · 2 H2O and Me3COH · 7H2O." Zeitschrift für Naturforschung B 48, no. 10 (October 1, 1993): 1325–30. http://dx.doi.org/10.1515/znb-1993-1004.

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The system tert-butanol-water has been confirmed by X-ray powder diffraction and singlecrystal structure analysis to contain two hydrates, a dihydrate and a higher hydrate. The composition of the latter, contradictory in the literature, could be resolved in favor of the new one of a heptahydrate. The dihydrate (m.p. 0.7°C) is monoclinic with space group P21 and Z = 2 formula units per unit cell of dimensions a = 6.017, b = 6.055, c = 10.377 Å and β = 106.60° at -150°C. The heptahydrate (m.p. -6°C, dec.) is orthorhombic with space group Pnma, Z = 4, a = 12.589, b = 15.251 and c = 6.645 Å at -150°C. Both hydrates contain characteristic layers of hydrogen-bonded O atoms, which in the heptahydrate are further linked into a three-dimensional semi-clathrate structure

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40

Krishnan, Yogeshwaran, Mohammad Reza Ghaani, Arnaud Desmedt, and Niall J. English. "Hydrogen Inter-Cage Hopping and Cage Occupancies inside Hydrogen Hydrate: Molecular-Dynamics Analysis." Applied Sciences 11, no. 1 (December 30, 2020): 282. http://dx.doi.org/10.3390/app11010282.

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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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41

Chakoumakos, B. C., C. J. Rawn, A. J. Rondinone, L. A. Stern, S. Circone, S. H. Kirby, Y. Ishii, C. Y. Jones, and B. H. Toby. "Temperature dependence of polyhedral cage volumes in clathrate hydrates." Canadian Journal of Physics 81, no. 1-2 (January 1, 2003): 183–89. http://dx.doi.org/10.1139/p02-141.

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The polyhedral cage volumes of structure I (sI) (carbon dioxide, methane, trimethylene oxide) and structure II (sII) (methaneethane, propane, tetrahydrofuran, trimethylene oxide) hydrates are computed from atomic positions determined from neutron powder-diffraction data. The ideal structural formulas for sI and sII are, respectively, S2L6 · 46H2O and S16L'8 · 136H2O, where S denotes a polyhedral cage with 20 vertices, L a 24-cage, and L' a 28-cage. The space-filling polyhedral cages are defined by the oxygen atoms of the hydrogen-bonded network of water molecules. Collectively, the mean cage volume ratio is 1.91 : 1.43 : 1 for the 28-cage : 24-cage : 20-cage, which correspond to equivalent sphere radii of 4.18, 3.79, and 3.37 Å, respectively. At 100 K, mean polyhedral volumes are 303.8, 227.8, and 158.8 Å3 for the 28-cage, 24-cage, and 20-cage, respectively. In general, the 20-cage volume for a sII is larger than that of a sI, although trimethylene oxide is an exception. The temperature dependence of the cage volumes reveals differences between apparently similar cages with similar occupants. In the case of trimethylene oxide hydrate, which forms both sI and sII, the 20-cages common to both structures contract quite differently. From 220 K, the sII 20-cage exhibits a smooth monotonic reduction in size, whereas the sI 20-cage initially expands upon cooling to 160 K, then contracts more rapidly to 10 K, and overall the sI 20-cage is larger than the sII 20-cage. The volumes of the large cages in both structures contract monotonically with decreasing temperature. These differences reflect reoriented motion of the trimethyelene oxide molecule in the 24-cage of sI, consistent with previous spectroscopic and calorimetric studies. For the 20-cages in methane hydrate (sI) and a mixed methaneethane hydrate (sII), both containing methane as the guest molecule, the temperature dependence of the 20-cage volume in sII is much less than that in sI, but sII is overall larger in volume. PACS Nos.: 82.75, 61.66H, 65.40D, 61.12

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42

Dartois, E., Ph Duret, U. Marboeuf, and B. Schmitt. "Hydrogen sulfide clathrate hydrate FTIR spectroscopy: A help gas for clathrate formation in the Solar System?" Icarus 220, no. 2 (August 2012): 427–34. http://dx.doi.org/10.1016/j.icarus.2012.05.021.

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43

Okuchi, Takuo, Igor L. Moudrakovski, and John A. Ripmeester. "Efficient storage of hydrogen fuel into leaky cages of clathrate hydrate." Applied Physics Letters 91, no. 17 (October 22, 2007): 171903. http://dx.doi.org/10.1063/1.2802041.

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44

Florusse, L. J. "Stable Low-Pressure Hydrogen Clusters Stored in a Binary Clathrate Hydrate." Science 306, no. 5695 (October 15, 2004): 469–71. http://dx.doi.org/10.1126/science.1102076.

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45

Kim, Do-Youn, and Huen Lee. "Spectroscopic Identification of the Mixed Hydrogen and Carbon Dioxide Clathrate Hydrate." Journal of the American Chemical Society 127, no. 28 (July 2005): 9996–97. http://dx.doi.org/10.1021/ja0523183.

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46

Imasato, Kazuki, Kotaro Murayama, Satoshi Takeya, Saman Alavi, and Ryo Ohmura. "Effect of nitrogen atom substitution in cyclic guests on properties of structure H clathrate hydrates." Canadian Journal of Chemistry 93, no. 8 (August 2015): 906–12. http://dx.doi.org/10.1139/cjc-2014-0553.

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The effect of substituting nitrogen heteroatoms in the cyclohexane ring of methylcyclohexane on the structure and guest dynamics of structure H (sH) clathrate hydrates with methane help gases are studied through experimental synthesis, powder X-ray diffraction (PXRD) measurements, and classical molecular dynamics simulation of methylcyclohexane and 1-methylpiperidine. The PXRD measurements were performed for temperatures in the range of 138 to 183 K, and the a axis and c axis lattice constants were determined in this temperature range. The PXRD results show the different thermal expansivity of lattice constants in both sH hydrate cages. Simulations on methylcyclohexane and 1-methylpiperidine are performed, and the effects of methane cage occupancy on the lattice constants were studied by simulations with 100% and 80% of the small and medium cages occupied by methane. The sH phases do not expand isotropically, and the a and c lattice constants can vary over a range of 0.015 Å and 0.06 Å, respectively, depending on the large cage guest and methane occupancy. Hydrogen bonding between the 1-methylpiperidine nitrogen atom and cage water in the sH hydrate are not observed in the simulations, and differences in behavior of the two sH hydrates are likely related to the differences in geometry of the large guests and occupancies of methane in the small and medium sH cages.

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47

Liu, Jinxiang, Yujie Yan, Youguo Yan, and Jun Zhang. "Tetrahydrofuran (THF)-Mediated Structure of THF·(H2O)n=1–10: A Computational Study on the Formation of the THF Hydrate." Crystals 9, no. 2 (January 31, 2019): 73. http://dx.doi.org/10.3390/cryst9020073.

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Tetrahydrofuran (THF) is well known as a former and a promoter of clathrate hydrates, but the molecular mechanism for the formation of these compounds is not yet well understood. We performed ab initio calculations and ab initio molecular dynamics simulations to investigate the formation, structure, and stability of THF·(H2O)n=1–10 and its significance to the formation of the THF hydrate. Weak hydrogen bonds were found between THF and water molecules, and THF could promote water molecules from the planar pentagonal or hexagonal ring. As a promoter, THF could increase the binding ability of the CH4, CO2, or H2 molecule onto a water face, but could also enhance the adsorption of other THF molecules, causing an enrichment effect.

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48

Muromachi, Sanehiro, Masato Kida, Satoshi Takeya, Yoshitaka Yamamoto, and Ryo Ohmura. "Characterization of the ionic clathrate hydrate of tetra-n-butylammonium acrylate." Canadian Journal of Chemistry 93, no. 9 (September 2015): 954–59. http://dx.doi.org/10.1139/cjc-2014-0539.

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The ionic clathrate hydrate of tetra-n-butylammonium (TBA) acrylate was characterized using single-crystal X-ray diffraction, elemental analysis, and nuclear magnetic resonance (NMR) spectroscopy. The crystal structure of TBA acrylate was Jeffrey’s type III and tetragonal P42/n, with a 33.076(7) × 33.076(7) × 12.170(2) Å3 unit cell. The volume of the unit cell was 13315(5) Å3, which is almost twice that of the ideal structure. The TBA cation was disordered and located in two types of fused cages. Although the acrylate anion was located in a pentagonal dodecahedral cage neighboring the TBA cation, there is a residual acrylate anion that could be around the other TBA cation in the unit cell. Solid-state 13C NMR spectra showed that the TBA cation was clearly disordered at 173 K, but not at 239 K. NMR peaks from the acrylate anion were not observed at either temperature. This is probably because of the strong restriction on the acrylate anion by hydrogen bonding with the lattice water. Some of the characteristics of the anion and cation of the ionic guest incorporated in the hydrate structure have yet to be defined. Further research is needed to clarify complexation of the ionic clathrate hydrate and the ionic guest, and the resulting structure.

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Komatsu, Hiroyuki, Atsushi Hayasaka, Masaki Ota, Yoshiyuki Sato, Masaru Watanabe, and Richard L. Smith. "Measurement of pure hydrogen and pure carbon dioxide adsorption equilibria for THF clathrate hydrate and tetra-n-butyl ammonium bromide semi-clathrate hydrate." Fluid Phase Equilibria 357 (November 2013): 80–85. http://dx.doi.org/10.1016/j.fluid.2013.05.027.

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Lang, Xuemei, Shuanshi Fan, and Yanhong Wang. "Intensification of methane and hydrogen storage in clathrate hydrate and future prospect." Journal of Natural Gas Chemistry 19, no. 3 (May 2010): 203–9. http://dx.doi.org/10.1016/s1003-9953(09)60079-7.

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