Article
Chemistry, Physical
M. Frassek, A. Arjun, P. G. Bolhuis
Summary: The paper proposes the use of an extended autoencoder to automate dimensionality reduction in molecular simulation, effectively extracting the underlying mechanism of a reaction, making reliable predictions about the committor of a given configuration, and potentially generating new paths representative for a reaction.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Medicine, Research & Experimental
Maciej Nowak, Aleksandra J. Dyba, Jan Janczak, Alexander Morritt, Laszlo Fabian, Bozena Karolewicz, Yaroslav Z. Khimyak, Doris E. Braun, Karol P. Nartowski
Summary: Control over polymorphism and solvatomorphism in API is crucial for the industrial development of new drugs. In this study, cooling and suspension crystallization were applied to access polymorphs and solvates of fluconazole, and the interrelations and transformation pathways were elucidated through structural analysis and solid-state NMR.
MOLECULAR PHARMACEUTICS
(2022)
Article
Materials Science, Multidisciplinary
Weiqi Liu, Junwei Tong, Li Deng, Bo Yang, Guangming Xie, Gaowu Qin, Fubo Tian, Xianmin Zhang
Summary: Through first-principles calculations, a series of ferromagnetic semiconductors monolayer GdX2 (X = Cl, Br, I) with high Curie temperature were predicted, showing unique magnetic anisotropy properties.
MATERIALS TODAY PHYSICS
(2021)
Article
Chemistry, Physical
Hunter B. Tisdale, Matthew S. Christian, Gregory Morrison, Theodore M. Besmann, Kai Sun, Gary S. Was, Hans-Conrad zur Loye
Summary: A new series of rubidium rare earth doublephosphates was presented, and high-quality single crystals were grown via high-temperature flux growth methods. The study observed a thermally induced and reversible structural transition caused by a change in the rare earth elements, and successfully prepared high-entropy versions of the double phosphate. The research also suggested the likelihood of successful synthesis of trivalent actinide analogues in the future.
CHEMISTRY OF MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Fangyan Wang, Fei Liang, Xinyuan Zhang, Dazhi Lu, Haohai Yu, Huaijin Zhang, Jiyang Wang, Yicheng Wu
Summary: Electron-phonon (e-ph) coupling, an important topic in physics and chemistry, is found to be dependent on the structural motifs. The e-ph coupling intensity is greatly enhanced in borate crystals containing large pi-conjugated groups, which can be attributed to the shortened bond length and increased electron density.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Engineering, Chemical
Pingping Cui, Yinggui Liu, Lihong Jia, Ling Zhou, Qiuxiang Yin
Summary: Morphological changes in hydrates during drying process can cause various potential problems. The crystal properties of caffeine, such as morphology and particle size distribution, vary with drying temperatures. The mechanism of morphological changes in caffeine hydrate and their effect on caking behavior were studied. The removal of water in the crystal lattices is accelerated at higher temperatures, resulting in burr formations, wider particle size distributions, and poorer morphology.
JOURNAL OF FOOD ENGINEERING
(2023)
Article
Chemistry, Physical
Meng Wang, Jingkang Wang, Na Wang, Wenxi Song, Xin Huang, Ting Wang, Hongxun Hao
Summary: Nucleation, as a crucial process in crystallization, determines the physicochemical properties of crystal products. The mechanism of nucleation is not fully understood due to the complexity of molecular assembly. In this study, the connection between nucleation kinetics and solution chemistry was investigated using 3,5-dinitrobenzoic acid (DNBA) as a model compound. The existing form of DNBA molecules in solutions was analyzed, and the relationship between molecular existing form and nucleation kinetics was revealed. A possible nucleation mechanism of DNBA molecules in solution was proposed.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Physics, Multidisciplinary
Mnerh Alqahtani, Tobias Grafke
Summary: The large deviation theory and instanton calculus are used to study rare events in stochastic systems. The existing algorithms may fail to converge in the presence of heavy tails due to the non-convexity of the large deviation rate function. By convexifying the rate function through a nonlinear reparametrization of the observable, it becomes possible to compute instantons even in the presence of super-exponential or algebraic tail decay.
JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL
(2021)
Article
Chemistry, Multidisciplinary
Cunquan Li, Yukai An
Summary: Based on first-principles calculations, a Janus 2H-GdIBr monolayer with a rare-earth Gd atom is demonstrated to exhibit intrinsic ferromagnetic and semiconductor properties, with adjustable magnetic anisotropy, inter-atomic distance, and Curie temperature. The system retains its ferromagnetic ordering and can be modulated under strain and charge carrier doping, providing a novel paradigm for spintronic devices in next-generation quantum information technology.
Article
Chemistry, Inorganic & Nuclear
Adrian T. Hines, Gregory Morrison, Hunter B. Tisdale, Mark D. Smith, Theodore M. Besmann, Amir Mofrad, Mina Aziziha, Ronald E. Booth, Kai Sun, Gary S. Was, Hans-Conrad zur Loye
Summary: A series of alkali metal rare-earth borates were synthesized and characterized. The borates exhibit high radiation damage tolerance and the trivalent actinide analogues are predicted to be stable.
INORGANIC CHEMISTRY
(2022)
Article
Materials Science, Ceramics
Matheus Pianassola, Madeline Loveday, Rebecca Lalk, Kimberly Pestovich, Charles L. Melcher, Mariya Zhuravleva
Summary: High-entropy rare-earth monoclinic aluminate crystals were successfully grown using directional solidification and the micro-pulling-down method for the first time. Five compositions with the formula RE4Al2O9, where RE is an equiatomic mixture of five rare-earth elements, were used. The crystals were found to have a single monoclinic phase and their lattice parameters increased with increasing average ionic radii. One crystal exhibited a high-temperature phase transition, accompanied by lattice contraction upon heating. Electron probe microanalysis revealed Al-rich inclusions and crystals containing Tb had dark surface features that became lighter after annealing in a reducing atmosphere.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Chunhao Liu, Yongli Wang, Yihan Zhao, Xin Li, Na Wang, Xin Huang, Ting Wang, Hongxun Hao
Summary: The cooling crystallization behavior of flexible molecule chlorpropamide in four solvent systems was studied to understand the relationship between solution chemistry and polymorphic nucleation. The presence of dimers and solvated monomers in the solution was confirmed using online ATR-FTIR spectra. Molecular dynamics simulations and 2D nuclear overhauser effect spectroscopy revealed the molecular preassembled species in the solution. The self-association mode and conformational distribution of chlorpropamide in the solution were found to influence the nucleation process and polymorphic outcome.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Materials Science, Multidisciplinary
Xu Zhang, Shaobin Yang, Shuwei Tang, Sinan Li, Dongyang Hao, Ding Shen
Summary: In this work, the complete desolvation behavior of Li+, Na+, and K+ at the EPP in the pore structure of porous carbon materials in the aqueous solution is studied by first-principles calculations. It is found that solvated Li+ can be completely desolvated in both EPP and BPP, while Na+ and K+ do not undergo desolvation in EPP. This study has important theoretical significance for designing the pore structure of porous carbon materials.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Engineering, Chemical
Zhiyi Gao, Zongjing Lu, Yining Zhang, Jing Xia, Xuejing Zhang, Chao Sun, Yijun Yang, Yong Xu, Ke Wang, Xi Wang, Jiannian Yao
Summary: This paper investigates the use of weakly coordinating molecules as electrolytes for Li-ion batteries. The results show that the cell with weakly coordinating molecules as electrolytes exhibits better cycling performance and rate capability than the cell with commercial electrolytes. Theoretical calculations and experimental results demonstrate that weakly coordinating molecules can facilitate the intercalation and desolvation of Li ions. This study provides new insights into the design of electrolytes for Li-ion batteries.
CHEMICAL ENGINEERING SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Jingdong Yan, Dongdong Chu, Fangfang Zhang, Zhihua Yang, Shilie Pan, Xueling Hou
Summary: Two novel sulfate fluorides, NaLn(2)(SO4)(2)F-3 (Ln=La, Gd), were successfully synthesized by introducing trivalent rare-earth metal-centered polyhedra [LnO(6)F(4)] (Ln=La, Gd) into alkali metal sulfates via a high-temperature solution method. The compounds are isomorphic and consist of [LnO(6)F(4)] (Ln=La, Gd) polyhedra, [NaO4F3] polyhedra, and [SO4] groups. The introduction of trivalent rare-earth metal-centered polyhedra significantly improves the birefringence performance of non-pi-conjugated sulfate systems.