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Controlling solid form and crystal habit of triphenylmethanol by antisolvent crystallization in a microfluidic device

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Chinese Chemical Letters 2024年第4期35卷 393-398页

作者： jun lu Jinrui Yan Yaohao Guo junjie Qiu Shuangliang Zhao bo Bao East China University of Science and Technology Shanghai 200237China Guangxi Key Laboratory of Petrochemical Resource Processing and Process Intensification Technology and School of Chemistry and Chemical Engineering Guangxi UniversityNanning 530004China

Crystal habit and crystal form are critical elements in determining product properties and functions. In this work, we developed a microfluidic antisolvent crystallization technique to rapidly screen and accurately control the solid form and crystal habit of triphenylmethanol(Ph_(3)COH). This advanced technique separates the primary mixing of solutions from crystal formation(nucleation and growth) by introducing the microfluidic device, avoiding clogging in microchannels to obtain high-quality crystals. The results show that we can achieve controllable preparation of pure 2Ph_(3)COH·DMSO(DMSO solvate), pure Ph_(3)COH(form β), and mixed crystals with different mass ratios. Moreover, the microscale can prompt the DMSO solvate to grow into hexagonal sheet-like and bulk crystals. We can regulate the aspect ratio of hexagonal sheet-like crystals in binary solvents and control the crystal habit of the form β to transition between long needle-like shapes and short hexagonal prisms in DMF-H_(2)O. Meanwhile, we revealed that the solvent ratio, the antisolvent flow rate, and the initial concentration of Ph_(3)COH are the main factors affecting the solid form selectivity and morphology transition. Such a novel method would be considered as a promising technique to be extended to screen and control key crystallization parameters of other substances.

关键词： Microfluidics Triphenylmethanol Antisolvent crystallization Crystal habit Solid form

Norm-conserving pseudopotentials and basis sets optimized for lanthanide molecules and solid-state compounds

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Norm-conserving pseudopotentials and basis sets optimized fo...

Can Rh exist formal oxidation state IX? A quantum chemical investigation of RhO4+

中国化学会第五届全国核化学与放射化学青年学术研讨会

作者： jun-bo lu jun Li Department of Chemistry and Key Laboratory of Organic Optoelectronics ＆ Molecular Engineering of the Ministry of Education Tsinghua University

＜正＞We optimized pseudopotential and basis set parameters for all lanthanide elements using the relativistic, norm-conserving, separable, dual-space Gaussian-type pseudopotentials of Goedecker, Teter and Hutter （GTH） by the generalized gradient approximation （GGA） with an exchange-correlation functional of Perdew, Burke and Ernzerhof （PBE）.

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Can Rh exist formal oxidation state IX? A quantum chemical i...

On the Monge–Kantorovich Mass Transfer Problem in Higher Dimensions

第七届全国物理无机化学学术会议

作者： jun-bo lu jun Li Department of Chemistry and Key Laboratory of Organic Optoelectronics and Molecular Engineering of Ministry of Education Tsinghua University

＜正＞Oxidation state is one of the most important concepts in chemistry,which is defined as the formal charge of an atom when all bonded atoms are viewed as in a purely ionic form.[1]The synthesis of compounds with unusual high and low oxidation states,continue to pose interesting challenges in *** highest oxidation state of any chemical element is IX in,which has been identified by matrix-isolation

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Acta Mathematica Sinica,English Series 2024年第8期40卷 1989-2004页

作者： Xiao jun lu School of Mathematics Southeast UniversityNanjing 210096P.R.China

This paper mainly investigates the approximation of a global maximizer of the Monge–Kantorovich mass transfer problem in higher dimensions through the approach of nonlinear partial differential equations with Dirichlet *** an approximation mechanism,the primal maximization problem can be transformed into a sequence of minimization *** applying the systematic canonical duality theory,one is able to derive a sequence of analytic solutions for the minimization *** the final analysis,the convergence of the sequence to an analytical global maximizer of the primal Monge–Kantorovich problem will be demonstrated.

关键词： Monge-Kantorovich mass transfer singular variational problem canonical duality theory

Deflagration and detonation induced by shock wave focusing at different Mach numbers

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Chinese Journal of Aeronautics 2024年第2期37卷 249-258页

作者： Zezhong YANG jun CHENG bo ZHANG School of Aeronautics and Astronautics Shanghai Jiao Tong UniversityShanghai 200240China

Shock wave focusing is an effective way to create a hot spot or a high-pressure and hightemperature region at a certain place,showing its unique usage in detonation initiation,which is beneficial for the development of detonation-based *** flame propagation behavior after the autoignition induced by shock wave focusing is crucial to the formation and self-sustaining of the detonation *** this study,wedge reflectors with two different angles(60°and 90°)and a planar reflector are employed,and the Mach number of incident shock waves ranging from 2.0 to 2.8 is utilized to trigger different flame propagation *** pressure transducers and the high-speed schlieren imaging system are both employed to investigate the shock-shock collision and ignition *** results reveal a total of four flame propagation modes:deflagration,DDT(Deflagration-to-Detonation Transition),unsteady detonation,and direct *** detonation wave formed in the DDT and unsteady detonation mode is only approximately 75%-85%of the Chapman-Jouguet(C-J)speed;meanwhile,the directly induced detonation wave speed is close to the C-J *** waves,which are strong evidence for the existence of detonation waves,are discovered in *** usage of wedge reflectors significantly reduces the initial pressure difference ratio needed for direct detonation *** also provide a practical method for differentiating between detonation and deflagration modes,which involves contrasting the speed of the reflected shock wave with the speed of the theoretically nonreactive reflected shock *** findings should serve as a reference for the detonation initiation technique in advanced detonation propulsion engines.

关键词： Deflagration Detonation Hydrogen Ignition Shock wave focusing

Exploring the mechanisms of calcium carbonate deposition on various substrates with implications for effective anti-scaling material selection

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Petroleum Science 2024年第4期21卷 2870-2880页

作者： lu Gong Fei-Yi Wu Ming-Fei Pan jun Huang Hao Zhang Jing-Li luo Hong-bo Zeng College of Science China University of Petroleum Beijing Key Laboratory of Optical Detection Technology for Oil and Gas China University of Petroleum Basic Research Center for Energy Interdisciplinary College of Science China University of Petroleum Department of Chemical and Materials Engineering University of Alberta Key Laboratory of High Efficiency and Clean Mechanical Manufacture (Ministry of Education) School of Mechanical Engineering Shandong University

The unexpected scaling phenomena have resulted in significant damages to the oil and gas industries,leading to issues such as heat exchanger failures and pipeline clogging. It is of practical and fundamental importance to understand the scaling mechanisms and develop efficient anti-scaling strategies. However,the underlying surface interaction mechanisms of scalants(e.g., calcite) with various substrates are still not fully understood. In this work, the colloidal probe atomic force microscopy(AFM) technique has been applied to directly quantify the surface forces between calcite particles and different metallic substrates,including carbon steel(CR1018), low alloy steel(4140), stainless steel(SS304) and tungsten carbide,under different water chemistries(i.e., salinity and p H). Measured force profiles revealed that the attractive van der Waals(VDW) interaction contributed to the attachment of the calcium carbonate particles on substrate surfaces, while the repulsive electric double layer(EDL) interactions could inhibit the attachment behaviors. High salinity and acidic p H conditions of aqueous solutions could weaken the EDL repulsion and promote the attachment behavior. The adhesion of calcite particles with CR1018 and4140 substrates was much stronger than that with SS304 and tungsten carbide substrates. The bulk scaling tests in aqueous solutions from an industrial oil production process showed that much more severe scaling behaviors of calcite was detected on CR1018 and 4140 than those on SS304 and tungsten carbide, which agreed with surface force measurement results. Besides, high salinity and acidic p H can significantly enhance the scaling phenomena. This work provides fundamental insights into the scaling mechanisms of calcite at the nanoscale with practical implications for the selection of suitable antiscaling materials in petroleum industries.

关键词： Scaling phenomenon Metallic substrates Surface forces Bulk scaling tests

The unique spontaneous polarization property and application of ferroelectric materials in photocatalysis

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Nano Research 2024年第5期17卷 3571-3585页

作者： Jinghua An Chang Xu lu Li bo Tang College of Chemistry Chemical Engineering and Materials ScienceKey Laboratory of Molecular and Nano ProbesMinistry of EducationCollaborative Innovation Center of Functionalized Probes for Chemical Imaging in University of ShandongInstitute of Molecular and Nano ScienceShandong Normal UniversityJinan 250014China Laoshan Laboratory 168 Wenhai Middle RdAoshanwei JimoQingdao 266237China

The unique spontaneous polarization property of ferroelectric material makes it to be a special catalyst in *** spontaneous polarization property can induce the formation of built-in electric field,which can improve the separation of photoelectrons and holes to affect photocatalytic *** internal electric field induced by spontaneous polarization can be influenced by multiple factors such as the morphology,the concentration of defect,the type of doped heteroatoms,as well as the composition of ***,the preparation method,pretreating temperature,the strength of prepolarized external electric field of ferroelectric-based photocatalysts as well as the strength of external mechanical force or external magnetic field in photocatalytic reactions can influence the photocatalytic effectivity via influencing spontaneous polarization-induced internal electric ***,it is urgently to unveil the mystery of structure-activity relationships for ferroelectric materials-based photocatalysts,which is usually *** this in mind,this review was provided for the role of various complex influencing factors on ferroelectric materials-based photocatalysis based on the latest advancement in the fields of new energy development,environmental *** the beginning,the basic structure and properties of ferroelectric material are ***,popular synthesis methods of ferroelectric-based photocatalysts are *** that,two main mechanisms of ferroelectric photocatalysis are *** research progress of ferroelectric photocatalysis is then given emphatically according to the classification of photocatalytic ***,the problems existing nowadays and the challenges facing in the future on the application of ferroelectric materials-based photocatalysts are outlined in the summary and outlook section.

关键词： spontaneous polarization photocatalysis ferroelectric separation of electrons and holes

Analysis of thermal management and anti-mechanical abuse of multi-functional battery modules based on magneto-sensitive shear thickening fluid

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Applied Mathematics and Mechanics(English Edition) 2024年第3期45卷 529-542页

作者： Yang XIONG bo lu Yicheng SONG junqian ZHANG Shanghai Key Laboratory of Mechanics in Energy Engineering Shanghai Frontier Science Center of MechanoinformaticsShanghai Institute of Applied Mathematics and MechanicsSchool of Mechanics and Engineering ScienceShanghai UniversityShanghai 200444China Zhejiang Laboratory Hangzhou 311100China

Electric vehicles(EVs)have garnered significant attention as a vital driver of economic growth and environmental ***,ensuring the safety of high-energy batteries is now a top priority that cannot be overlooked during large-scale *** paper proposes an innovative active protection and cooling integrated battery module using smart materials,magneto-sensitive shear thickening fluid(MSTF),which is specifically designed to address safety threats posed by lithium-ion batteries(LIBs)exposed to harsh mechanical and environmental *** theoretical framework introduces a novel approach for harnessing the smoothed-particle hydrodynamics(SPH)methodology that incorporates the intricate interplay of non-Newtonian fluid behavior,capturing the fluid-structure coupling inherent to the *** approach is further advanced by adopting an enhanced Herschel-Bulkley(H-B)model to encapsulate the intricate rheology of the MSTF under the influence of the magnetorheological effect(MRE)and shear thickening(ST)*** simulation results show that in the case of cooling,the MSTF is an effective cooling medium for rapidly reducing the *** terms of mechanical abuse,the MSTF solidifies through actively applying the magnetic field during mechanical compression and impact within the battery module,resulting in 66%and 61.7%reductions in the maximum stress within the battery jellyroll,and 31.1%and 23%reductions in the reaction force,*** mechanism effectively lowers the risk of short-circuit *** groundbreaking concepts unveiled in this paper for active protection battery modules are anticipated to be a valuable technological breakthrough in the areas of EV safety and lightweight/integrated design.

关键词： magneto-sensitive shear thickening fluid(MSTF) battery module impact protection temperature control integrated design

Effect and Mechanism of Rare Earth Hydrotalcite Inhibiting Coal Spontaneous Combustion

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Journal of Wuhan University of Technology(Materials Science) 2024年第1期39卷 50-59页

作者：张小娟 LIU bo 罗振敏 SUN lu School of Safety Science and Engineering Xi’an University of Science and TechnologyXi’an 710054China

A hydrotalcite(layered double hydroxide, LDH) inhibitor which is suitable for the whole process of coal spontaneous combustion and a LDH inhibitor containing rare earth lanthanum elements were prepared. The inhibition effect and mechanism were analyzed by scanning electron microscopy(SEM),X-ray diffraction(XRD), thermal performance analysis, in-situ diffuse reflectance infrared spectroscopy and temperature-programmed experiment. The results have shown that the inhibitor containing lanthanum can play a good inhibitory role in every stage of coal oxidation. During the slow oxidation of coal samples, the inhibitor containing lanthanum ions can slow down the oxidation process of coal and increase the initial temperature of coal spontaneous combustion. At the same time, because the hydroxyl groups in LDHs are connected with-COO-groups on the coal surface through hydrogen bonds, the stability of coal is improved. With the increase of temperature, LDHs can remove interlayer water molecules and reduce the surface temperature of coal. CO release rate of coal samples decreases significantly after adding inhibitor containing lanthanum element, and the maximum inhibition rate of the inhibitor is 58.1%.

关键词： rare earth hydrotalcite coal spontaneous combustion mechanism