Article
Astronomy & Astrophysics
Masashi Tsuge, Akira Kouchi, Naoki Watanabe
Summary: This study experimentally investigated the nuclear spin conversion processes of H-2 molecules on diamond-like carbon and graphite surfaces, revealing that bonding motifs have little effect on the NSC rates.
ASTROPHYSICAL JOURNAL
(2021)
Article
Chemistry, Physical
B. Krasch, S. Mirz, A. Smolinski, O. Suess, R. Groessle
Summary: Precise knowledge about the kinetics of ortho-para catalysts and accurate ortho-para monitoring are necessary for the design of efficient hydrogen liquefaction plants and the production of accurate ortho-para hydrogen samples. Raman spectroscopy, as an independent measurement method of the ortho-para ratio, is not affected by other gas parameters and impurities, making it a superior technique for ortho-para monitoring compared to methods based on thermodynamic properties.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Physical
Amjad Riaz, Muhammad Abdul Qyyum, Arif Hussain, Moonyong Lee
Summary: This article examines the liquefaction process of hydrogen, with a focus on the conversion reaction between orthohydrogen and parahydrogen. Through parametric analysis of the conversion reaction, it is found that current process design approaches need to be revised, and an alternative method for simulating the reaction is proposed. The study's findings open avenues for in-depth analysis and optimization approaches to establish a holistic framework for future integrated energy systems.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Astronomy & Astrophysics
Pavel L. Chapovsky
Summary: A theoretical model is developed to explain water ortho-para conversion induced by blackbody radiation in space, predicting the lifetime of water spin isomers and the time evolution of ortho-to-para ratio. The temperature dependence of the stationary OPR as predicted by the model differs from the commonly accepted OPR for water spin isomers.
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY
(2021)
Article
Thermodynamics
Junjie Teng, Kai Wang, Shaolong Zhu, Shiran Bao, Xiaoqin Zhi, Xiaobin Zhang, Limin Qiu
Summary: This paper evaluates the application effects of three methods for converting hydrogen ortho-para hydrogen saturation on the hydrogen liquefaction process, as well as differences in temperature distribution, conversion heat consumption, and energy consumption indicators. The optimization results show that the continuous conversion method can complete the hydrogen liquefaction process with the lowest energy consumption, reducing energy consumption by 21.8% and 28.7% compared to adiabatic and isothermal conversion methods, respectively. Thermochemical analysis results show that the exergy consumption associated with dissipating conversion heat is lowest for the continuous conversion method, followed by adiabatic conversion, and the highest for isothermal conversion.
Article
Thermodynamics
Muhammad Abdul Qyyum, Amjad Riaz, Ahmad Naquash, Junaid Haider, Kinza Qadeer, Alam Nawaz, Hyunhee Lee, Moonyong Lee
Summary: In summary, a simple, energy-efficient, and cost-effective process for H-2 liquefaction is proposed in this study. By utilizing three refrigeration cycles with optimal mixed-refrigerant compositions and a two-stage ortho-to-para conversion, the proposed process consumes less energy compared to the base design and a published base case.
ENERGY CONVERSION AND MANAGEMENT
(2021)
Article
Energy & Fuels
Keelan T. O'Neill, Saif Al Ghafri, Bruno da Silva Falcao, Liangguang Tang, Karen Kozielski, Michael L. Johns
Summary: Liquid hydrogen is a potential storage medium for large-scale hydrogen transportation. The operation of cryogenic plate-fin heat exchangers in hydrogen liquefaction is explored, considering the coupled processes of spin-isomer conversion, heat transfer, and pressure loss.
CHEMICAL ENGINEERING AND PROCESSING-PROCESS INTENSIFICATION
(2023)
Article
Astronomy & Astrophysics
K. M. Yocum, O. H. Wilkins, J. C. Bardwell, S. N. Milam, P. A. Gerakines
Summary: The ortho-to-para ratio (OPR) of formaldehyde (H2CO) is used to estimate the formation temperature of molecules in interstellar environments. However, there is a lack of laboratory evidence to support the assumption that OPR is preserved during molecular formation.
ASTROPHYSICAL JOURNAL LETTERS
(2023)
Article
Chemistry, Analytical
Johannes Schlecht, Kevin Jooss, Bernd Moritz, Steffen Kiessig, Christian Neusuess
Summary: A two-dimensional CZECZE-MS system is presented to combine efficient charge variant separation of intact mAbs with subsequent peptide analysis. This system allows for the identification and localization of protein modifications from CZE charge heterogeneity profiles.
ANALYTICAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Chuiju Meng, Xujin Qin, Wenbing Jiang, Limin Pu, Wei Liu, Yonghua Huang
Summary: The conversion process from parahydrogen to orthohydrogen is accompanied by an endothermic effect. Embedding a para-ortho hydrogen converter into the thermal insulation can enhance the thermal protection of a liquid hydrogen storage tank. A physical model was proposed to simulate the heat transfer behavior of the insulation structure integrating various components, and the effect of the para-ortho conversion process was considered. The model was validated and used to investigate the influence of para-ortho hydrogen conversion on temperature distribution inside the composite insulation.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Physical
Franziska Dahlmann, Christine Lochmann, Aravindh N. Marimuthu, Miguel Lara-Moreno, Thierry Stoecklin, Philippe Halvick, Maurice Raoult, Olivier Dulieu, Robert Wild, Stephan Schlemmer, Sandra Bruenken, Roland Wester
Summary: The predissociation spectrum of the Cl-35(-)(H-2) complex was measured in a multipole radiofrequency ion trap at different temperatures using the FELIX infrared free electron laser. Removal of the Cl-(p-H-2) para nuclear spin isomer by ligand exchange to the Cl-(o-H-2) ortho isomer above a certain temperature allows for detecting the spectrum of the more weakly bound complex. Two vibrational bands of Cl-(p-H-2) at 510(1) and 606(1) cm(-1) were detected at trap temperatures of 30.5 and 41.5 K.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Chaoyue Shi, Shaolong Zhu, Chuancong Wan, Shiran Bao, Xiaoqin Zhi, Limin Qiu, Kai Wang
Summary: A composite thermal insulation system combining variable-density multi-layer insulation (VDMLI), vapor-cooled shields (VCS), and para-ortho hydrogen (P-O) conversion is proposed for long-term storage of liquid hydrogen. The study focuses on reducing heat leak and maximizing thermal insulation performance. Various design considerations are explored, and the results indicate significant reductions in heat leak with the use of VCS and catalysts.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Physical
Heng Sun, Jinliang Geng, Xiaoyu Gao, Chao Wang, Guangxin Rong, Jiaming Xu, Dacong Yang
Summary: This study analyzes the effect of different stages and conversion temperatures of ortho-to-para hydrogen conversion (OPC) on specific energy consumption (SEC) in an efficient refrigeration cycle. The results show that increasing the stages of OPC can reduce SEC, although the reduction is slow. Setting optimal combinations of conversion temperatures can also decrease SEC. These findings provide valuable insights for reducing SEC and optimizing OPC design in hydrogen liquefaction processes.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Energy & Fuels
Hong Xu, Jiawei Wang, Yisong Han, Mingzhe Xue, Cunman Zhang
Summary: In this study, Fe2O3 catalysts doped with different hetero elements (X-FO, X = Al, Cr, Mn) were prepared using a simple co-precipitation method to investigate the effect of different unpaired electron numbers in doping elements on catalytic performance. The results showed that doping elements increased the internal magnetic disorder of X-FO by causing disorder in the internal crystal structure, leading to improved catalytic performance. Among the catalysts tested, Mn-FO with a high number of unpaired electrons exhibited the best catalytic performance.
JOURNAL OF ENERGY STORAGE
(2023)
Article
Multidisciplinary Sciences
Changjiang Liu, Xi Yan, Dafei Jin, Yang Ma, Haw-Wen Hsiao, Yulin Lin, Terence M. Bretz-Sullivan, Xianjing Zhou, John Pearson, Brandon Fisher, J. Samuel Jiang, Wei Han, Jian-Min Zuo, Jianguo Wen, Dillon D. Fong, Jirong Sun, Hua Zhou, Anand Bhattacharya
Summary: The study discovers superconductivity in electron gases formed at interfaces between certain materials, with a relatively high superconducting transition temperature and clear two-dimensional superconductivity. In some samples, a spontaneous in-plane transport anisotropy is observed before the onset of superconductivity, indicating the emergence of a distinct stripe-like phase.
Article
Chemistry, Multidisciplinary
Yao Wang, Chenghao Duan, Xuliang Zhang, Jianguo Sun, Xufeng Ling, Junwei Shi, Long Hu, Zizhen Zhou, Xianxin Wu, Wei Han, Xinfeng Liu, Claudio Cazorla, Dewei Chu, Shujuan Huang, Tom Wu, Jianyu Yuan, Wanli Ma
Summary: All-inorganic CsPbX3 perovskite quantum dots with tunable optical bandgaps and narrow emission peaks have attracted interest in the fields of photovoltaics and light-emitting diodes. The CsPbI3 perovskite QD solar cell, fabricated through a solid-state-ligand exchange process, demonstrates high PV performance and intense electroluminescence. This multifunctional approach using CsPbI3 perovskite QDs shows promise for fabricating optoelectronic devices.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Yipeng Zang, Chen Di, Zhiming Geng, Xuejun Yan, Dianxiang Ji, Ningchong Zheng, Xingyu Jiang, Hanyu Fu, Jianjun Wang, Wei Guo, Haoying Sun, Lu Han, Yunlei Zhou, Zhengbin Gu, Desheng Kong, Hugo Aramberri, Claudio Cazorla, Jorge iniguez, Riccardo Rurali, Longqing Chen, Jian Zhou, Di Wu, Minghui Lu, Yuefeng Nie, Yanfeng Chen, Xiaoqing Pan
Summary: The study reveals a significant enhancement of interfacial thermal resistance at metal/ferroelectric interfaces and highlights the crucial role of surface charges in this process. By applying uniaxial strain, the interfacial thermal resistance can vary substantially, attributed to the renormalized interfacial electron-phonon coupling caused by charge redistribution at the interface.
ADVANCED MATERIALS
(2022)
Article
Chemistry, Physical
Jonathan Hopkins, Kristina Fidanovski, Lorenzo Travaglini, Daniel Ta, James Hook, Pawel Wagner, Klaudia Wagner, Antonio Lauto, Claudio Cazorla, David Officer, Damia Mawad
Summary: PEDOT-Phos, a new conjugated polymer, shows great promise as a channel material for energy-efficient, bioelectronic devices. It combines a PEDOT backbone with alkyl-protected phosphonate groups, exhibiting efficient operation in aqueous OECTs, long-term stability, and good performance comparable to other PEDOT-based materials.
CHEMISTRY OF MATERIALS
(2022)
Article
Chemistry, Physical
Long Hu, Xinwei Guan, Tao Wan, Chun-Ho Lin, Shanqin Liu, Renbo Zhu, Weijian Chen, Yin Yao, Chien-Yu Huang, Lin Yuan, Shamim Shahrokhi, Dewei Chu, Claudio Cazorla, Junfeng Chen, Jack Yang, Jiabao Yi, Shujuan Huang, Tom Wu
Summary: This study comprehensively investigates the impact of Pb substitution on n-type CsPbIBr2 perovskite and reveals the different effects of monovalent Ag, divalent Zn, and trivalent Sb on trap densities. The Ag doping significantly reduces phase separation, while Sb doping accelerates halide segregation and Zn doping has a negligible influence. The p-doping effect of Ag shifts the Fermi level of CsPbIBr2, preventing the formation of ionic defects and reducing halide ion migration.
ACS ENERGY LETTERS
(2022)
Article
Education, Scientific Disciplines
Jordi Pera, Jordi Boronat
Summary: The s-wave and p-wave scattering lengths and the s-wave effective range are the most important parameters in the study of low-energy scattering. By solving the scattering problem and deriving two useful formulas, we are able to calculate these parameters for any angular momentum, as long as the Wigner threshold law holds. We also analyze the behavior of the scattering parameters near Feshbach resonances and provide practical activities for learning scattering theory.
AMERICAN JOURNAL OF PHYSICS
(2023)
Article
Chemistry, Physical
Robert A. Lawrence, Quentin M. Ramasse, Kristina M. Holsgrove, Daniel Sando, Claudio Cazorla, Nagarajan Valanoor, Miryam A. Arredondo
Summary: The role of local chemical environments in the electron energy loss spectra of complex multiferroic oxides was studied using computational and experimental techniques. It was found that chemical variation had a major impact on the spectral features, while strain induced only a small chemical shift.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Materials Science, Multidisciplinary
Zhemi Xu, Tianhao Ji, Shule Zhang, Peiyuan Guan, Joshua Elliott, Tao Wan, Claudio Cazorla, Dewei Chu
Summary: This work explores the defects in Mn-doped SnO2 and compares the effects of interstitial Mn and oxygen vacancies on its electronic structure. The study shows that when Mn-doped SnO2 is synthesized under Sn-rich or O-poor conditions, a defect pair of Mn substitution and interstitial is formed, leading to an energy band across the Fermi level and significant changes in the electronic structure of SnO2. The presence of Mn interstitials allows for stable multi-level resistive states and optical SET in Mn-doped SnO2 memristors, providing guidance for the fabrication of defective metal oxides and promoting research on interstitial-triggered resistive switching and optoelectronic memristors.
MATERIALS SCIENCE AND TECHNOLOGY
(2023)
Article
Physics, Multidisciplinary
Maurice de Koning, Wei Cai, Claudio Cazorla, Jordi Boronat
Summary: The mass transport properties along dislocation cores in hcp 4He are studied using a fully correlated quantum simulation approach and the PIGS method. The results show that the defective 4He systems have a negligible Bose-Einstein condensate fraction, indicating the absence of intrinsic superfluidity in dislocation cores. This challenges the interpretation of the mass-flux-experiment observations and calls for further experimental investigation.
PHYSICAL REVIEW LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Yue Jiang, Cui Ying Toe, Sajjad S. Mofarah, Claudio Cazorla, Shery L. Y. Chang, Yanting Yin, Qi Zhang, Sean Lim, Yin Yao, Ruoming Tian, Yuan Wang, Tasmia Zaman, Hamidreza Arandiyan, Gunther G. Andersson, Jason Scott, Pramod Koshy, Danyang Wang, Charles C. Sorrell
Summary: This study demonstrates the potential of using defective BaTiO3-x nanoparticles for piezo-photocatalysis of seawater, showing a promising solution to the limitations of hydrogen production such as the need for purified water and external power. The material's piezoelectric activity was enhanced through a straightforward annealing process, leading to stable piezoelectric tetragonal domains. Experimental techniques revealed the effects of reduction on the energy band structure, confirming the significant piezoelectric effect and presence of self-polarization. Hydrogen evolution was characterized using different water sources, and the results showed a substantial hydrogen evolution rate for both deionized and natural seawater. This work provides new perspectives for large-scale green H2 production using readily available piezoelectric materials with abundant natural resources.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2023)
Article
Chemistry, Multidisciplinary
Zhao Liu, Biao Wang, Claudio Cazorla
Summary: In this study, the effect of external electric bias on the photocatalytic hydrogen production efficiency of transition metal dichalcogenide (TMDC) monolayers was investigated using first-principles simulations. It was found that most TMDC monolayers can become potentially ideal photocatalysts for the hydrogen evolution reaction (HER) when subjected to a proper amount of electrically induced tensile biaxial strain.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2022)
Article
Pharmacology & Pharmacy
Sofia Valenti, Claudio Cazorla, Michela Romanini, Josep Lluis Tamarit, Roberto Macovez
Summary: The formation of coamorphous mixtures of drugs can improve solubility and bioavailability while enhancing stability. A kinetically stable amorphous binary mixture of diazepam and nordazepam was studied. The eutectic phase diagram showed a eutectic composition of 0.18 molar fraction of nordazepam with a eutectic melting point of 395.4 +/- 1.2 K. The mixtures exhibited higher glass-transition temperatures and were stable against crystallization. Dielectric spectroscopy revealed relaxation processes in both drugs. The attractive forces within the heteromolecular dimer were confirmed by FTIR spectroscopy and DFT simulations.
Article
Physics, Multidisciplinary
Giulia De Rosi, Riccardo Rota, Grigori E. Astrakharchik, Jordi Boronat
Summary: In this study, the effect of thermal fluctuations on correlations in a one-dimensional Bose gas with repulsive interactions is comprehensively investigated. The pair correlation function, static structure factor, and one-body density matrix are calculated using the exact ab-initio Path Integral Monte Carlo method for various interaction strengths and temperatures. A detailed comparison with different theoretical models is provided. The Monte Carlo results agree excellently with the tractable limits and serve as an important benchmark for future experiments in different platforms.
NEW JOURNAL OF PHYSICS
(2023)
Article
Multidisciplinary Sciences
Cong Liu, Ion Errea, Chi Ding, Chris Pickard, Lewis J. J. Conway, Bartomeu Monserrat, Yue-Wen Fang, Qing Lu, Jian Sun, Jordi Boronat, Claudio Cazorla
Summary: It is predicted that solid helium becomes a metal at high pressures and transitions into an excitonic insulator and a superconductor. The study reveals that helium becomes an excitonic insulator before metallization and a superconductor after metallization. These phenomena could be crucial for improving our understanding and modeling of celestial bodies.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Cibran Lopez, Agusti Emperador, Edgardo Saucedo, Riccardo Rurali, Claudio Cazorla
Summary: Solid-state electrolytes (SSEs) are crucial for green-energy conversion and storage technologies, but their design principles are still uncertain. By using first-principles materials modelling, computational power, and advanced data analysis techniques, we are making progress in solving this fundamental problem.
MATERIALS HORIZONS
(2023)
Article
Materials Science, Multidisciplinary
M. C. Gordillo, J. Boronat
Summary: The phase diagram of the second layer of para-H-2 adsorbed on graphite was calculated using quantum Monte Carlo methods. The study revealed that this nearly two-dimensional crystal exhibits a finite superfluid density at a certain total density, which can be experimentally observed.