Article
Chemistry, Applied
Zehua Huang, Luyan Huang, Weikun Chen, Jian Jing, Xuefeng Liang, Lisheng Zhang, Yuanzheng Tang, Zhiming Liu, Yan He, Huifang Li
Summary: This study investigates the diffusion behaviors of different gas molecules in the channels of AlPO4-5 zeolite-like material using MD simulations and DFT calculations. The results show that light molecules have more freedom for diffusion at low loading, while heavier molecules are controlled by gas-gas and gas-porous media interactions at high loading.
MICROPOROUS AND MESOPOROUS MATERIALS
(2022)
Article
Chemistry, Applied
Kaipeng Cao, Dong Fan, Shu Zeng, Benhan Fan, Nan Chen, Mingbin Gao, Dali Zhu, Linying Wang, Peng Tian, Zhongmin Liu
Summary: A seed-assisted low alkalinity gel system was developed for the organic-free synthesis of MOR zeolite, resulting in nanoassemblies with high Si/Al ratio and solid yield. The acid strength of the samples increased with Si/Al ratio, and sample I-9.4 displayed the best mass transfer performance and acidity accessibility. In the DME carbonylation reaction, sample I-9.4 exhibited the highest activity and selectivity for methyl acetate.
CHINESE JOURNAL OF CATALYSIS
(2021)
Article
Multidisciplinary Sciences
Zeyu Zhang, Qingde Sun, Yue Lu, Feng Lu, Xulin Mu, Su-Huai Wei, Manling Sui
Summary: The authors report hydrogenated lead-free inorganic perovskite solar cells with enhanced power conversion efficiency. By using a hydrogenation method, the bandgap of Cs2AgBiBr6 films could be tunable from 2.18 eV to 1.64 eV, resulting in improved photoelectric conversion efficiency of the solar cells.
NATURE COMMUNICATIONS
(2022)
Article
Optics
Chun Yu Zhang, Jin Qing Li, Kai Wang, Ran Si, Michel Godefroid, Per Jonsson, Jun Xiao, Ming Feng Gu, Chong Yang Chen
Summary: The atomic properties of n = 3 levels for W47+ - W55+ ions (Z = 74) are systematically calculated using two different methods. The calculated wavelengths and transition rates for electric-and magnetic-dipole transitions are found to be accurate and can be used for future experiments and theoretical calculations.
Article
Engineering, Environmental
John P. Wakefield, Aaron M. Lattanzi, M. Brennan Pecha, Peter N. Ciesielski, Jesse Capecelatro
Summary: This article presents a methodology for modeling multi-step reaction rates in porous catalyst particles. The method accurately captures the cascading reaction systems common in high temperature vapor-phase chemical reactors. The article also provides solutions for various catalyst shapes and discusses the computational challenges caused by diffusion limitations.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Physical
Chun Li, Zejun Zhang, Lars Heinke
Summary: The intermolecular guest-guest interaction, controlled by the pore size of Zr-based MOFs, has a significant impact on the release kinetics. Molecular clusters, most likely toluene dimers, form and their break-up becomes rate-limiting during the desorption process, resulting in a step-like desorption kinetics. Temperature-dependent experiments show that the release rates are independent of temperature at the same toluene loadings, and the activation energy for release coincides with the binding energy of a toluene dimer.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Neurosciences
Federico Nemmi, Mathilde Levardon, Patrice Peran
Summary: This study compares the ability of single-shell and multishell diffusion imaging techniques to predict brain age and finds that multishell free-water imaging indices perform better in estimating brain age. The study suggests caution in the interpretation of single-shell free-water indices. The most discriminant indices for all considered reconstruction algorithms measure the free diffusion of water in the white matter.
HUMAN BRAIN MAPPING
(2022)
Article
Chemistry, Physical
David Daniel Girardier, Hadrien Vroylandt, Sara Bonella, Fabio Pietrucci
Summary: This article investigates rare events in condensed matter and explores methods to obtain the corresponding mechanisms, free-energy landscapes, and kinetic rates by projecting high-dimensional atomic dynamics onto a collective variable. The authors propose an efficient parametrization strategy based on a limited set of molecular dynamics data, which allows accurate reconstruction of barriers and rates.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Tingting Yan, Qian Chen, Yi Wang, Yan Long, Yanshu Jiang, Guangyin Fan
Summary: A simple adsorption-annealing synthetic strategy was employed to prepare ultrasmall Co3O4 NPs using the confinement of carbon nanopores in porous carbon. The Co3O4/PC-H obtained exhibited excellent electrocatalytic performance for H2O2 detection, with high sensitivity, low detection limit, and excellent linear detection range. This represents a facile but efficient strategy for the synthesis of an enzyme-free electrochemical H2O2 sensor with high performance for analytical applications.
Article
Chemistry, Physical
Peng Zhao, Jie Su, Yujia Guo, Lu Wang, Zhenhua Lin, Yue Hao, Xiaoping Ouyang, Jingjing Chang
Summary: The discovery of the Cs2TiI6 perovskite material with excellent photon absorption and ultrahigh carrier mobility offers great potential for high-performance solar cells and alpha-particle detection. The material also demonstrates outstanding performance in withstanding high energy charge particles and suggests potential applications in astrospace.
Article
Chemistry, Multidisciplinary
Pan Xue, Can Guo, Li Li, Hongpeng Li, Dan Luo, Lichao Tan, Zhongwei Chen
Summary: In this study, a three-dimensional porous graphene-carbon nanotubes scaffold decorated with metal-organic framework derived ZnO/C nanoparticles has been fabricated for dendrite-free Zn-metal composite anodes. This composite anode exhibits exceptional stability in Zn plating-stripping cycles at high current densities, making it a promising candidate for advanced Zn metal batteries.
ADVANCED MATERIALS
(2022)
Article
Radiology, Nuclear Medicine & Medical Imaging
Thomas Stahnke, Tobias Lindner, Rudolf Guthoff, Oliver Stachs, Andreas Wree, Soenke Langner, Thoralf Niendorf, Niels Grabow, Aenne Glass, Ebba Beller, Stefan Polei
Summary: The development of presbyopia is associated with increased lens stiffness, but age-dependent changes in lens structure were not found to correlate with ADC values. The study suggests that further measurements are needed to confirm the lack of correlation between lens hardening and ADC changes.
QUANTITATIVE IMAGING IN MEDICINE AND SURGERY
(2021)
Article
Chemistry, Multidisciplinary
Jian Wang, Jing Zhang, Shaorong Duan, Lujie Jia, Qingbo Xiao, Haitao Liu, Huimin Hu, Shuang Cheng, Zhiyang Zhang, Linge Li, Wenhui Duan, Yuegang Zhang, Hongzhen Lin
Summary: By using single-atomic catalyst (SAC) activators, the dendrite growth and pulverization issues in lithium metal anodes can be resolved. SAC activators promote the surface spreading and lateral redistribution of lithium atoms, leading to dendrite-free plating morphology and improved lifespan and cycling performance of lithium metal batteries.
Article
Chemistry, Physical
Md Masrul Huda, Chinmoy Saha, Nusrat Jahan, Woodrow N. Wilson, Neeraj Rai
Summary: Liquid-phase heterogeneous catalysis using zeolites is crucial for converting biomass into fuels and chemicals. This study investigates the sorption and diffusion of aqueous beta-D-glucose into beta-zeolite silicate, revealing the role of solvent, kinetics of pore filling, and water model on these properties. The results show that glucose molecules undergo single-file diffusion in the nanopores, while the dynamics of glucose and water molecules slow at the interface. The study provides critical molecular details for catalytic biomass conversion.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Metallurgy & Metallurgical Engineering
Zhixian Peng, Chengsi Cao, Feng Huang, Liwang Wang, Zhengliang Xue, Jing Liu
Summary: The slow-strain-rate test (SSRT) is commonly used to evaluate pipeline steel in service environments. This study investigates the effect of different strain rates on the hydrogen-assisted crack propagation and hydrogen diffusion in an X70 pipeline steel sheet. The results show that a higher strain rate leads to lower hydrogen permeation content in steel and transgranular fracture initiating from pearlite, while a lower strain rate increases vulnerability to hydrogen degradation and intergranular crack mode along the interface.
STEEL RESEARCH INTERNATIONAL
(2023)