Article
Physics, Multidisciplinary
Yue Xin, Qiao Shi, Ke Xu, Zhi-Sen Zhang, Jian-Yang Wu
Summary: Mechanical properties of clathrate hydrates are influenced by the ability of host-guest molecules to form hydrogen bonds and the polarity of guest molecules, with structures containing guests with weak hydrogen bonding ability exhibiting brittle failure, while structures entrapping guests with strong hydrogen bonding ability showing ductile failure.
FRONTIERS OF PHYSICS
(2021)
Article
Chemistry, Physical
Anna Pakhomova, Ines E. Collings, Baptiste Journaux, Sylvain Petitgirard, Tiziana Boffa Ballaran, Dongyang Huang, Jason Ott, Alexander Kurnosov, Michael Hanfland, Gaston Garbarino, Davide Comboni
Summary: The phenomenon of host-guest hydrogen bonding in clathrate hydrate crystal structures and its effect on physical and chemical properties have been extensively studied. This research reveals that clathrate hydrates hosting polar molecules can be stabilized at high-pressure conditions through hydrogen bonding.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Yogeshwaran Krishnan, Mohammad Reza Ghaani, Arnaud Desmedt, Niall J. English
Summary: A classical molecular dynamics simulation was used to study the inter-cage hopping in a type II clathrate hydrate with different numbers of H-2 and D-2 molecules. The results showed that structures with double and triple large-cage H-2 occupancy appeared to be the most stable.
APPLIED SCIENCES-BASEL
(2021)
Article
Energy & Fuels
Hao Chen, Ke-Feng Yan, Zhao-Yang Chen, Xiao-Sen Li, Yu Zhang, Chun-Gang Xu
Summary: This study systematically investigated the characteristics of host-guest interactions in gas hydrates using quantum mechanics calculations. It highlighted the significant impact of electrostatic interactions on stability, with molecules with higher maximum ESP values showing higher stabilization. The findings suggest that van der Waals volumes/surface areas and V-s,V-max values of guest molecules are key factors for gas hydrate stability.
Article
Engineering, Chemical
Hideki Tanaka, Takuma Yagasaki, Masakazu Matsumoto
Summary: An elaborated statistical mechanical theory is applied to explore the phase equilibria and dissociation enthalpies of clathrate hydrates, accurately recovering experimental data and showing sensitivity of phase diagram boundaries to the size of guest molecules. The study separately calculates enthalpy contributions from host and guest interactions, enabling evaluation of dissociation enthalpy at stable and metastable thermodynamic states considering phase transitions.
Article
Chemistry, Physical
Chengyang Yuan, Zhongyin Zhang, Jie Zhu, Jiafei Zhao, Lunxiang Zhang, Lei Yang, Yongchen Song, Dawei Tang
Summary: The underlying mechanism of limited lattice thermal conductivity in energy-related host-guest crystalline compounds has been studied. By using the time domain thermoreflectance technique and theoretical calculations, the ultralow thermal conductivity of xenon clathrate hydrate was investigated. It was found that localized guest modes hybridize with acoustic branches and severely limit the acoustic contribution. Additionally, guest fillers were found to cause significant phonon scattering in a wide range of frequencies.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Byeonggwan Lee, Kyuchul Shin
Summary: In this study, it was demonstrated that the hydroxide ion in the ionic clathrate hydrates can be replaced by fluoride, and the effects of hydroxide and fluoride ions on the structure were compared. It was found that fluoride destabilizes the structure to a greater extent. These findings contribute to a better understanding of the guest-host interactions in ionic clathrate hydrates and suggest their potential practical applications in gas storage and separation technologies.
KOREAN JOURNAL OF CHEMICAL ENGINEERING
(2023)
Article
Chemistry, Physical
Ke Xu, Yanwen Lin, Tong Li, Yuequn Fu, Zhisen Zhang, Jianyang Wua
Summary: This study investigates the influence of guest molecule size and interaction strength with water molecule on the structural and mechanical stability of clathrate hydrates using classical molecular dynamics simulations. The results show that the lattice constant and mechanical properties of clathrate hydrates vary nonlinearly with increasing guest size or interaction strength. The findings provide critical insights into the properties that depend on guest size and interaction strength.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Multidisciplinary
Yisi Liu, Ke Xu, Yihua Xu, Jinjie Liu, Jianyang Wu, Zhisen Zhang
Summary: In this study, a hierarchical topology ring (HTR) algorithm is introduced for efficient and accurate identification of cage structures in clathrate hydrates. The algorithm is optimized for large-scale systems and can uniquely identify topological isomers of cages and n x guest@cage structures.
NANOTECHNOLOGY REVIEWS
(2022)
Article
Chemistry, Multidisciplinary
Benita Barton, Mino R. Caira, Ulrich Senekal, Eric C. Hosten
Summary: This study reports the results of growing trans-9,10-dihydro-9,10-ethanoanthracene-11,12-dicarboxylic acid (DED) crystals from mixtures containing equimolar isomeric o-, m-, and p-dichlorobenzenes (o-DCB, m-DCB, and p-DCB). The research found that DED displayed a remarkable affinity for p-DCB and selectively incorporated p-DCB into the crystals, even when other isomers were present in the mixture.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Multidisciplinary
Rebecca L. Spicer, Helen M. O'Connor, Yael Ben-Tal, Hang Zhou, Patrick J. Boaler, Fraser C. Milne, Euan K. Brechin, Guy. C. Lloyd-Jones, Paul J. Lusby
Summary: Coordination cage catalysis is a strategy that utilizes a cage as an exogenous catalyst, rather than relying on the endogenous binding of substrates. The cage alters the properties of a cofactor guest, which then transfers reactivity to the bulk-phase to catalyze reactions.
Article
Energy & Fuels
Joonseop Lee, Gyeol Ko, Junghoon Mok, Yongwon Seo
Summary: The study investigated the complex phase behaviors and structural coexistence of NGHs containing LMGSs, revealing the coexistence of sII and sH hydrates in CH4 + C2H6 + LMGS + water mixtures through NMR and PXRD analysis. The findings provide insights into the formation and dissociation processes of these hydrates, with sII being the final structure at equilibrium dissociation points.
Article
Chemistry, Physical
Marco Fabbiani, Shadi Al-Nahari, Laura Piveteau, Eddy Dib, Vasyl Veremeienko, Arnold Gaje, Dan G. Dumitrescu, Philippe Gaveau, Tzonka Mineva, Dominique Massiot, Arie van der Lee, Julien Haines, Bruno Alonso
Summary: The study characterized the long- and short-range organization and ordering of different OSDA-silicalite-1 materials using XRD, Raman analysis, and multinuclear NMR spectroscopy. The research focused in detail on the comparison between TPA and TPEA, revealing how the disorder caused by the less symmetric TPEA guest inhibits the m-o phase transition.
CHEMISTRY OF MATERIALS
(2022)
Article
Chemistry, Inorganic & Nuclear
Miao Li, Yu-Qi Shi, Xinye Gan, Longbin Su, Jialin Liang, Huiqi Wu, Yiting You, Meizi Che, Peiyang Su, Tun Wu, Zhe Zhang, Wei Zhang, Liao-Yuan Yao, Pingshan Wang, Ting-Zheng Xie
Summary: A new type of coordination-driven host combining porphyrin and terpyridine moieties with a long cavity was designed and synthesized in this study. The host can encapsulate bisite or monosite guests through axial coordination binding of porphyrin and aromatic pi interactions of terpyridine. Characterization of the ligands and prismatic complexes was conducted using ESI-MS, TWIM-MS, NMR spectrometry, and single-crystal X-ray diffraction analysis. The encapsulation mechanism of guests was investigated through ESI-MS, NMR spectrometry, and transient absorption spectroscopy analysis. The binding constant and stability were determined by UV-Vis spectrometry and gMS2 techniques. A selectively confined condensation reaction was performed and detected by NMR spectrometry based on the prism. This study provides a new type of host that could be used for the detection of pyridyl- and amine-contained molecules and confined catalysis.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Organic
Sudhakar Ganta, Jan-Hendrik Borter, Christoph Drechsler, Julian J. Holstein, Dirk Schwarzer, Guido H. Clever
Summary: A [Pd2L4] coordination cage, consisting of electron-rich phenothiazine-based ligands and encapsulating an electron-deficient anthraquinone-based disulfonate guest, has been reported. Transient absorption spectroscopy reveals photoinduced electron transfer from the host's chromophores to the guest, as indicated by characteristic spectral features. The host-guest complex was characterized using various techniques, and spectroelectrochemical experiments and DFT calculations support the proposed light-induced charge separation.
ORGANIC CHEMISTRY FRONTIERS
(2022)
Article
Chemistry, Multidisciplinary
Satoshi Takeya, Akihiro Hachikubo
Summary: Research and development of control technology for N2O greenhouse gas is crucial for sustainable development. The crystallographic structure of N2O hydrate was obtained using powder X-ray diffraction data, showing similar features to CO2 hydrate. The distribution of N2O molecules in different water cages was explored, with an increase in cage occupancy observed with higher formation pressure. The composition and dissociation kinetics of N2O hydrate were discussed in relation to gas storage.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Physical
Satoshi Takeya, Sanehiro Muromachi, Akio Yoneyama, Keiichi Hirano, Kazuyuki Hyodo, John A. Ripmeester
Summary: Methane hydrate in the superheated state can be stored for a long time, and by coating it with other hydrates, the need for a defect-free interface between different hydrates can be eliminated. This study found that liquid cyclopentane can keep gas hydrate crystals intact and convert the outer layer of methane hydrate into cyclopentane hydrate.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Energy & Fuels
Satoshi Takeya, Sanehiro Muromachi, Akio Yoneyama
Summary: Monochromatic X-rays can provide better contrast for differentiating clathrate hydrates and water in absorption contrast X-ray images. This is significant for analyzing co-existing low-density materials.
Article
Energy & Fuels
Meku Maruyama, Shun Kao, Hitoshi Kiyokawa, Satoshi Takeya, Ryo Ohmura
Summary: In this study, clathrate-hydrate-based continuous CO2 capture was experimentally investigated, and it was found that the CO2 concentration rate and recovery ratio were lower compared to pre-combustion systems. However, it was revealed that improving the geometry of mixing impellers could enhance the CO2 recovery ratio for continuous operation.
Article
Chemistry, Organic
Hiroto Miyabe, Mizuha Ujita, Masaki Nishio, Toyotaka Nakae, Tsukasa Usuki, Minako Ikeya, Chika Nishimoto, Suguru Ito, Mineyuki Hattori, Satoshi Takeya, Shigenobu Hayashi, Daisuke Saito, Masako Kato, Hiroshi Nishihara, Teppei Yamada, Yoshinori Yamanoi
Summary: A series of octamethyltetrasilanes with different donor and acceptor groups were prepared and their optical properties were studied. Two compounds showed dual emission behavior in solution and reversible photoluminescent change under mechanical and thermal stimuli in the solid state.
JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Multidisciplinary Sciences
Yong Chen, Satoshi Takeya, Amadeu K. Sum
Summary: Clathrate hydrates are ordered structures stabilized by hydrophobic interactions between water and guest molecules. In this study, an alternative method is proposed to understand the complex structures of clathrate hydrates, revealing the diverse crystalline hydrogen-bonded networks that can be formed. The topological dual relations between clathrate hydrate networks and tetrahedrally close-packed structures provide insights into their nucleation, phase transition, and co-existence mechanisms. Molecular dynamics simulations are employed to explore the intrinsic structural relationships of clathrate hydrates and other unrelated ordered materials.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Yue Guo, Maxwell W. Terban, Igor Moudrakovski, Andreas Muenchinger, Robert E. E. Dinnebier, Jelena Popovic, Joachim Maier
Summary: The water-in-salt (WIS) electrolyte is a newly developed battery electrolyte system that has high ionic conductivity, allowing cells to have a wider electrochemical window and improved cycling performance. In this study, the physical and electrochemical properties of a LiTFSI-H2O binary system were systematically measured in the salt concentration range of 21-55.5 mol kg(-1) in the semi-solid state. The results suggest that the majority of the species are neutral or negatively charged ion pairs or clusters in higher aggregation states. The study also reveals the existence of local minima in temperature-dependent conductivity and provides details of the phase transition of LiTFSI monohydrate.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Thermodynamics
Akihiro Hachikubo, Kaede Takizawa, Satoshi Takeya
Summary: The stable isotope fractionation between nitrogen gas and hydrate phases during nitrogen hydrate formation was investigated. It was found that nitrogen hydrate was slightly more susceptible to 14N15N inclusion, indicating a slightly lower equilibrium pressure for 14N15N hydrate compared to 14N2 hydrate.
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2023)
Article
Chemistry, Physical
Satoshi Takeya, Hiroshi Fujihisa, Saman Alavi, Ryo Ohmura
Summary: We report a thermally induced phase transition of cubic structure II hydrates of tetrahydropyran (THP) and CO2 below about 140 K. The phase transition was characterized by powder X-ray diffraction measurements at variable temperatures. A dynamical ordering of the CO2 guests in small pentagonal dodecahedral 512 host water cages, not previously observed in the simple CO2 hydrate, occurs simultaneously with the symmetry lowering transition from a cubic structure II to a tetragonal unit cell.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Review
Chemistry, Multidisciplinary
Akio Yoneyama, Daiko Takamatsu, Thet-Thet Lwin, Shigehito Yamada, Tetsuya Takakuwa, Kazuyuki Hyodo, Keiichi Hirano, Satoshi Takeya
Summary: Crystal-based X-ray interferometry (CXI) detects X-ray phase shifts with the highest sensitivity among the X-ray phase-detecting methods. Phase-contrast X-ray imaging (PCXI) using CXI has the highest density resolution and has been widely applied in various fields. Novel imaging methods have also been developed to take advantage of CXI's high sensitivity, such as visualization of the effective atomic number and the three-dimensional temperature. This article reviews the principles, history, and potential applications of PCXI and CXI systems.
APPLIED SCIENCES-BASEL
(2023)
Article
Chemistry, Physical
Xun Ou, Junfeng Luo, Jiliang Zhang, Chi-Liang Chen, Jing Yu, Jiawei Hu, Chung-Kai Chang, Igor Moudrakovski, Vincent Wing-hei Lau, Ruirui Zhao
Summary: This study thoroughly investigates the influence of Mg cations, F anions, and their co-doping on the atomic structures of LiCoO2 and their impact on electrochemical performance. The results show that MgO4 tetrahedra can suppress charge transfer and reduce pseudo-JTE, while F doping increases ligand-field strength but decreases structural stability. In contrast, Mg/F co-doping generates CoO5F-MgO4F2-CoO5F medium-range orders, which reduce structural distortion and charge transfer, leading to improved electrochemical performance.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Inorganic & Nuclear
Maximilian A. A. Plass, Maxwell W. W. Terban, Tanja Scholz, Igor Moudrakovski, Viola Duppel, Robert E. E. Dinnebier, Bettina V. V. Lotsch
Summary: The structure of the first lithium-containing bismuthortho (o)-thiophosphate was determined using a combination of powder X-ray, neutron, and electron diffraction. The disordered distribution of lithium ions within the host structure was investigated, and the lithium ion dynamics and diffusion pathways were studied. The total lithium ion conductivities and activation energies were measured, showing a range of values depending on the bismuth content.
INORGANIC CHEMISTRY
(2023)
Article
Materials Science, Multidisciplinary
Sol Geo Lim, Jong-Won Lee, Hiroshi Fujihisa, Chang Yeop Oh, Jiyeong Jang, Dohyun Moon, Satoshi Takeya, Michihiro Muraoka, Yoshitaka Yamamoto, Ji-Ho Yoon
Summary: Researchers have successfully synthesized a hydroquinone clathrate structure that can stably capture neon gas at room temperature and atmospheric pressure, and release it at high temperatures. The structure allows for encapsulation of neon gas in the one-dimensional channels of the clathrate framework, with inter-cage migration through the hexagonal entrance. This study has important implications for the storage and controlled release of noble gases in solid materials.
COMMUNICATIONS MATERIALS
(2023)
Article
Chemistry, Physical
Maximilian A. Plass, Sebastian Bette, Nina Philipp, Igor Moundrakovski, Kathrin Kuester, Robert E. Dinnebier, Bettina V. Lotsch
Summary: This study investigates the electrochemical properties of lithium rare earth metal iodides Li3MI6 and reveals the impact of iso- and aliovalent substitutions on their ionic transport properties. The results show that lithium rare earth metal iodides obtained from solid-state synthesis outperform those synthesized through mechanochemical ball-milling in terms of ionic conductivity and activation energy for ion diffusion. However, when mechanochemical ball-milling is combined with post-synthetic calcination, the iodides show similar ionic conductivities as their counterparts obtained from conventional solid-state synthesis.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Energy & Fuels
Takashi Morimoto, Rikuto Suzuki, Sho Kuromatsu, Takeshi Watanabe, Shinji Koh, Satoshi Takeya, Takaaki Inada, Hiroyuki Kumano
Summary: The addition of Zn-ZnO to TBAB aqueous solution was found to significantly promote nucleation of TBAB hydrate. However, the nucleation-promoting mechanism of Zn-ZnO is still unclear.
GAS SCIENCE AND ENGINEERING
(2023)