Article
Engineering, Chemical
Zengqi Liu, Shuting Zhang, Yingying Liu, Qiang Sun, Zhen Xu, Aixian Liu, Yiwei Wang, Xuqiang Guo
Summary: This study evaluated the Peq of CH4-CO2 gas mixtures with different TBAB solutions at different temperatures by considering the effects of multiple solute interactions and the deformation of D-cages. The proposed model can accurately predict Peq by incorporating the effects of gas dissolution, the presence of electrolytes, and the deformation of D-cages. It provides a quantitative description of these effects on Peq values for corresponding systems.
CHEMICAL ENGINEERING SCIENCE
(2023)
Article
Chemistry, Physical
Frederic Merkt, Katharina Hoeveler, Johannes Deiglmayr
Summary: This study presents measurements of product-channel branching ratios for three reactions at near-zero collision energies. The experimental data are compared with predictions from three simple models, revealing that the branching ratios do not agree with the predictions of the combinatorial and transfer process models, but exhibit correlations with the product state densities.
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
Chemistry, Physical
Shengli Liu, Wenxiu Zhang, Huanhua Wu, Jiaheng Wang, Yongqi Yuan, Sikai Wang, Jinxiang Liu
Summary: Clathrate hydrate is a promising candidate for hydrogen storage, and the addition of natural gas can reduce the formation pressure and improve energy density. Through calculations and simulations, we estimated the hydrogen storage capacity of H2-CH4 binary hydrate and studied its thermodynamical and mechanical stability. The binary hydrate can maintain its structure under moderate temperature and pressure, and exhibits a self-preservation effect at -270 K, making it suitable for hydrogen storage and transport. These findings enhance our understanding of mixed hydrate as a viable hydrogen storage technology for achieving a sustainable hydrogen economy.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Multidisciplinary
Takuma Misawa, Tomoaki Ishikawa, Satoshi Takeya, Saman Alavi, Ryo Ohmura
Summary: CO2 separation from H2 + CO2 gas mixture is essential for stable supply of blue hydrogen, and hydrate-based CO2 separation is a superior technology in terms of environmental and economic aspects. The study showed successful CO2 separation in the H2 + CO2 + CP + H2O system at 284 K, but with an increase in energy costs due to hydrogen loss.
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
(2023)
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, Multidisciplinary
Niall J. English, Christian J. Burnham
Summary: In this study, the intra-cage behavior of guest H-2 and D-2 molecules in doubly occupied 5(12)6(4) cages in structure-II (sII) clathrate hydrates was investigated through classical and path-integral molecular dynamics simulations at 100 K. The site-diffusion model was proposed and correlated with experimental neutron scattering data, providing further insights into the cage occupancies. The findings were discussed in the context of recent state-of-the-art experimental and theoretical research in the field.
APPLIED SCIENCES-BASEL
(2021)
Article
Crystallography
Paulo H. B. Brant Carvalho, Amber Mace, Inna Martha Nangoi, Alexandre A. Leitao, Chris A. Tulk, Jamie J. Molaison, Ove Andersson, Alexander P. Lyubartsev, Ulrich Haeussermann
Summary: The high pressure structural behavior of H-2 and Ne clathrate hydrates was investigated, and the transitions of H-2 and Ne hydrates under different pressure and temperature conditions were observed.
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, Physical
Xiaoren Zhang, Zhaojun Zhang, Fabien Gatti, Dong H. Zhang
Summary: This study presents a full-dimensional quantum dynamical investigation of bimolecular reactions of hydrogen molecules with amino radicals for different isotopologues. The effects of different vibrational mode excitations of the reagents on the reactivities are studied, along with thorough physical explanations about the isotope effects.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Physics, Atomic, Molecular & Chemical
K. -f. Lai, M. Beyer, W. Ubachs
Summary: Two-photon UV-photolysis of hydrogen sulfide (H2S, HDS, D2S) is used to produce highly excited vibrational levels in hydrogen (H2, HD, D2). By exciting the wave function density of the X1Ig+ electronic ground state via two-photon transitions, the ro-vibrational levels in the first F1Ig+ outer well state are probed and their energies are determined. The accuracy of level energies in the F(v, J) levels is up to 4 x 10-3 cm-1 for H2, and 0.5 cm-1 for HD and D2 due to ac-Stark effects. Quasibound resonances (X1Ig+(v=6, J=23) in H2 and X1Ig+(v=17, J=15) in D2) are detected for the first time.
JOURNAL OF MOLECULAR SPECTROSCOPY
(2023)
Article
Crystallography
Jincheng Zeng, Yisi Liu, Jianyang Wu, Zhisen Zhang
Summary: Clathrate hydrates have diverse applications and studying their formation and deformation is challenging. Molecular dynamic simulations can provide insights, and cage recognition algorithms play a crucial role in this research.
JOURNAL OF CRYSTAL GROWTH
(2022)
Article
Optics
Suvasis Swain, E. Krishnakumar, Vaibhav S. Prabhudesai
Summary: The angular distribution of anions formed in dissociative electron attachment to H-2, D-2, and HD was studied using velocity slice imaging technique for a 10-eV resonance. It was found that the angular distributions of H- and D- from HD were similar to that of H- and D- from H-2 and indicated a possible contribution from a higher-lying state at higher electron energies.
Article
Chemistry, Physical
Dilare Kainai, Dongsheng Bai
Summary: This study found that the stability of gas hydrates is affected by the occupancy, types, and distribution of empty cages. A decrease in overall occupancy leads to worse stability, while a more concentrated distribution of empty cages results in faster decomposition. The distribution of empty cages plays a controlling role in the decomposition kinetics of hydrates at different stages.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Multidisciplinary
Qing Guo, Hao-Cheng Wang, Xiao-Yan Liu, Xiao-Tong Dong, Yi-Ning Li, Yi Yin, Peng Zhang
Summary: The energy content in natural gas hydrates is estimated to be double that of all other fossil fuels combined, but economical and safe extraction of this energy has been challenging. To address this, researchers investigated the vibrational spectra of gas hydrates with structure types II and H and proposed a method to break the hydrogen bonds using a terahertz laser. Experimental and theoretical analyses supported the effectiveness of this approach, which may enable rapid melting of clathrate ice and release of trapped gas molecules.
Article
Chemistry, Inorganic & Nuclear
A. G. Sanz, M. C. Fuss, F. Blanco, F. Carelli, F. Sebastianelli, F. A. Gianturco, G. Garcia
APPLIED RADIATION AND ISOTOPES
(2014)
Article
Chemistry, Inorganic & Nuclear
A. G. Sanz, M. C. Fuss, F. Blanco, Zdenek Masin, Jimena D. Gorfinkiel, F. Carelli, F. Sebastianelli, F. A. Gianturco, G. Garcia
APPLIED RADIATION AND ISOTOPES
(2014)
Article
Chemistry, Physical
F. Sebastianelli, F. Carelli, F. A. Gianturco
Article
Optics
F. Sebastianelli, F. A. Gianturco
EUROPEAN PHYSICAL JOURNAL D
(2010)
Article
Optics
F. Sebastianelli, F. A. Gianturco
EUROPEAN PHYSICAL JOURNAL D
(2012)
Article
Optics
Isabella Baccarelli, Francesco Sebastianelli, Bernd M. Nestmann, Franco A. Gianturco
EUROPEAN PHYSICAL JOURNAL D
(2013)
Article
Physics, Atomic, Molecular & Chemical
Fabio Carelli, Franco Antonio Gianturco, Mauro Satta, Francesco Sebastianelli
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
(2014)
Article
Chemistry, Physical
A. G. Sanz, M. C. Fuss, F. Blanco, F. Sebastianelli, F. A. Gianturco, G. Garcia
JOURNAL OF CHEMICAL PHYSICS
(2012)
Article
Chemistry, Physical
F. Sebastianelli, F. Carelli, F. A. Gianturco
JOURNAL OF PHYSICAL CHEMISTRY A
(2011)
Article
Chemistry, Physical
Alexander Witt, Francesco Sebastianelli, Mark E. Tuckerman, Zlatko Bacic
JOURNAL OF PHYSICAL CHEMISTRY C
(2010)
Article
Chemistry, Multidisciplinary
Francesco Sebastianelli, Minzhong Xu, Zlatko Bacic, Ronald Lawler, Nicholas J. Turro
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2010)
Article
Astronomy & Astrophysics
F. Carelli, F. Sebastianelli, M. Satta, F. A. Gianturco
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
(2011)
Article
Astronomy & Astrophysics
F. Carelli, T. Grassi, F. Sebastianelli, F. A. Gianturco
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
(2013)
Article
Physics, Multidisciplinary
A. Garcia-Sanz, F. Carelli, F. Sebastianelli, F. A. Gianturco, G. Garcia
NEW JOURNAL OF PHYSICS
(2013)
Editorial Material
Physics, Multidisciplinary
F. Carelli, M. Satta, F. Sebastianelli, F. A. Gianturco
NEW JOURNAL OF PHYSICS
(2014)