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Molecular dynamics simulation study onπ-πstacking of Gemini surfactants in oil/water systems

Chinese Journal of chemical engineering 2022年第10期50卷 335-346页

作者： Jule Ma Peiwen Xiao Pingmei Wang Xue Han Jianhui Luo Ruifang Shi Xuan Wang Xianyu Song Shuangliang Zhao State Key Laboratory of Chemical Engineering and School of Chemical Engineering East China University of Science and TechnologyShanghai 200237China Research Institute of Petroleum Exploration&Development(RIPED) PetroChinaBeijing 100083China Key Laboratory of Nano Chemistry(KLNC) CNPCBeijing 100083China Key Laboratory of Water Environment Evolution and Pollution Control in Three Gorges Reservoir School of Environmental and Chemical EngineeringChongqing Three Gorges UniversityChongqing 404100China Guangxi Key Laboratory of Petrochemical Resource Processing and Process Intensification Technology and School of Chemistry and Chemical Engineering Guangxi UniversityNanning 530004China

Whereas theπ-πstacking interactions at oil/water interfaces can affect interfacial structures hence the interfacial properties,the underlying microscopic mechanism remains largely *** reported an all-atom molecular dynamics(MD)simulation study to demonstrate how the Gemini surfactants with pyrenyl groups affect the interracial properties,structural conformations,and the motion of molecules in the water/n-octane/surfactant ternary *** is found that the pyrenyl groups tend to be vertical to the interface owing to theπ-πstacking ***,a synergistic effect between theπ-πinteraction and steric hindrance is found,which jointly affects the coalescence of liquid ***,the existence of aromatic groups and a moderate number of surfactants helps to form *** work provides a molecular understanding of Gemini surfactants with aromatic groups in microemulsion preparation and applications.

关键词： Surfactants Interface Interfacial tension p-p stacking Microemulsion Molecular simulation

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Rational design of efficient visible-light photocatalysts(1D@2D/0D)ZnO@Ni-doped BiOBr/Bi heterojunction:Considerations on hierarchical structures,doping and SPR effect

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Journal of Materials Science & Technology 2022年第30期125卷 38-50页

作者： Zhouzheng Jin Jingru Li Yiming Zhang Dan Liu Hui Ding Bhekie B.Mamba Alex T.Kuvarega Jianzhou Gui State Key Laboratory of Separation Membranes and Membrane Processes Tianjin Key Laboratory of Green Chemical Technology and Process Engineeringand School of Material Science and EngineeringTiangong UniversityTianjin 300387China School of Chemical Engineering and Technology Tiangong UniversityTianjin 300387China School of Chemistry Tiangong UniversityTianjin 300387China School of Environmental Science and Engineering Tianjin UniversityTianjin300072China University of South Africa College of ScienceEngineering and TechnologyNanotechnology and Water Sustainability Research UnitFlorida Science Campus 1710South Africa

Simultaneously integrating heterogeneous interface,element doping,and metal decorating was a promising strategy to promote the visible-light-driven photocatalytic ***,we demonstrated a facile solvothermal route for Ni-doped BiOBr/Bi^(0) with ZnO 3D hierarchical heterojunction(denoted as Z@B/BiNi).The optimal photocatalysts of Z@B/Bi-Ni sample presented a remarkable catalytic performance of high concentrations of tetracycline solution(40 mg/L)than those of the Z@B/Bi,Z@B,BOB and ZnO photocatalysts toward the visible-light-driven *** enhanced photocatalytic mechanism can be proposed as follows:(ⅰ)3D hierarchical heterojunction provided more active sites and accelerated the separation of charge carriers for photocatalytic TC;(ⅱ)formation of oxygen vacancies on the surface over Z@B/Bi-Ni by in-situ reduction of Bi^(0) and Ni doping could serve as the active sites for oxygen activation to adsorb free O_(2) and generate more superoxide radicals;(ⅲ)SPR effect of Bi metal were beneficial to carrier separation and also act as the active site to trap O_(2) *** work clarified the role of unique morphologies,surface plasmonic resonance(SPR)effect of metal Bi,and Ni doping in Z@B/Bi-Ni,and its photocatalytic reaction mechanism was proposed by a series of experiments,characterization and DFT calculations,arousing a new perspective to design hierarchical heterojunction photocatalysts.

关键词： Hierarchical heterojunction Oxygen vacancies Doping Ni SPR effect Photocatalysis

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On the use of Physics in Machine Learning for Manufacturing process Inspection 6

On the use of Physics in Machine Learning for Manufacturing ...

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Optical Methods for Inspection, Characterization, and Imaging of Biomaterials VI 2023

作者： Barbastathis, George Zhang, Qihang Pandit, Ajinkya Tang, Wenlong Papageorgiou, Charles Braatz, Richard D. Myerson, Allan S. Tan, Bingyao Schmetterer, Leopold Department of Mechanical Engineering Denmark Department of Chemical Engineering Massachusetts Institute of Technology United States Singapore-MIT Alliance for Research & Technology Centre Massachusetts Institute of Technology United States Data Sciences Institute United States Process Chemistry Development Takeda Pharmaceuticals International Company United States School of Chemistry Chemical Engineering and Biotechnology Nanyang Technological University Singapore

ISBN: (数字)9781510664548

ISBN: (纸本)9781510664531

We discuss the use of machine learning in computational imaging for manufacturing process inspection and control. In a recent article1 we described a physics-enhanced auto-correlation based estimator (Peace) for quantitative speckle. We derived an explicit forward relationship between the particle size distribution (PSD) and the speckle autocorrelation for particle sizes significantly larger than the wavelength (×100 „ ×1,000). We subsequently trained a machine learning kernel to invert the autocorrelation and obtain the PSD, using the explicit forward model to reduce the number of experimentally acquired examples. In this talk, we present an expanded discussion of Peace and its properties, including spatial and temporal sampling and accuracy, and more general applications. © 2023 SPIE. All rights reserved.

关键词： Autocorrelation

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MXene-based materials for efficient applications in perovskite solar cells:A review

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材料科学技术（英文版） 2025年第12期215卷 214-232页

作者： Yue Li Yuhua Wang Zichao Xu Bo Peng Ngoc Quang Tran Kuldeep K Saxena S. Vadivel Xinghui Liu Hubei Province Key Laboratory of Systems Science in Metallurgical Process Wuhan University of Science and TechnologyWuhan 430081China Center for Innovative Materials & Architectures Vietnam National University Ho Chi Minh700000Vietnam Division of Research and Development Lovely Professional UniversityPhagwaraIndia Department of Physics Saveetha School of EngineeringSaveetha Institute of Medical and Technical Sciences(SIMATS)ThandalamChennaiTamil Nadu 602105India Science and Technology on Aerospace Chemical Power Laboratory Laboratory of Emergency Safety and Rescue TechnologyHubei Institute of Aerospace ChemotechnologyXiangyang 441003China

Perovskite solar cells(PSCs)exhibit significant development potential in the last decade due to their high efficiency and low manufacturing cost,with power conversion efficiencies(PCE)as high as 26.1％.How-ever,several problems still limit PSCs'performance and industrialization,including layer defects,energy level mismatch,and chemical *** are a promising class of two-dimensional(2D)tran-sition metal carbides and nitrides with excellent hydrophilicity,the tunable figure of merit,desirable electrical conductivity,abundant surface chemical end groups,and low-temperature solution *** properties make MXenes easy to combine with other materials and enrich their composites'physical and chemical properties,making them more useful in *** review systematically summa-rizes the relationship and development of PSCs and *** strategies for combining MXenes with various layer components in PSCs were ***,we discussed the advantages of MXenes as the hole-transporting layer,electron-transporting layer,perovskite active layer,and ***,we look forward to future research on MXene-based materials in the field of PSC and the next step of commercialization.

关键词： Perovskite solar cells MXenes High-efficiency Two-dimensional materials

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A comprehensive study of affordable“water-in-salt”electrolytes and their properties

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Green chemical engineering 2025年第1期6卷 126-135页

作者： Aritsa Bunpheng Panwad Chavalekvirat Kanokporn Tangthana-umrung Varisara Deerattrakul Khanin Nueangnoraj Wisit Hirunpinyopas Pawin Iamprasertkun School of Bio-Chemical Engineering and Technology Sirindhorn International Institute of TechnologyThammasat UniversityPathum Thani12120Thailand Research Unit in Sustainable Electrochemical Intelligent Thammasat UniversityPathum Thani12120Thailand National Nanotechnology Center(NANOTEC) National Science and Technology Development Agency(NSTDA)Khlong LuangPathum Thani12120Thailand Department of Chemistry and Centre of Excellence for Innovation in Chemistry Faculty of ScienceKasetsart UniversityBangkok10900Thailand

The search for alternative electrolytes has been extremely topical in recent years with the“water-in-salt”electrolyte,especially,lithium bis(trifluoromethanesulfonyl)imide(LiTFSI)coming to the fore in the context of highvoltage ***,“water-in-LiTFSI”exhibits ultra-high cost and low ionic transport when compared with the aqueous lithium-halide,-nitrate as well as-sulphate salts(quoted as LiX).This work rediscovered the properties of a“water-in-salt”(LiX electrolytes)made from a variety of concentration from 1 m to saturated *** changes of physical properties e.g.,viscosity,pH,conductivity,density,and temperature during mixing were then *** electrochemical properties of electrolyte were tested using carbon-based materials(YEC-8A)as a model system(three electrode configuration),and the finding was then expanded to a coin cell supercapacitor for benchmarking the performance per cost *** has been found that the use of highly concentrated LiX electrolytes does not always enhance the potential *** and LiI shown the redox properties while increasing the concentration can speed up the redox process(voltage remains unchanged).Using superconcentrated LiCl can slightly expand the potential window;however,corrosion is the main task to be ***,voltage expansion of LiNO_(3)is found to be approximately 2.2 V,which is comparable to *** breakdown cost of the electrolyte also shows that LiTFSI exhibits the lowest energy density per cost unit(dollars),while LiNO_(3)provides the most feasible cost in term of power *** then marked that the electrolytes such as LiBr and LiI can be used as redox additive *** work also shows the fundamental insight into the physical and electrochemical properties of LiX for possible alternative use as a cheap“water-insalt”electrolyte in energy storage apart from LiTFSI.

关键词： Water-in-salt Electrolyte Lithium Energy storage Carbon

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Lignin Solvent Fractionation with Pure Solvents and Their Water Solutions

SSRN

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SSRN 2023年

作者： Romakkaniemi, Idamaria Ahola, Juha Panula-Perälä, Johanna Mikola, Marja Pyörälä, Juuso Tanskanen, Juha Chemical Process Engineering Research Unit University of Oulu P.O. Box 4300 Oulu90014 Finland

Lignin fractionation aims at dividing the original lignin material into fractions which have the qualities desired for further processing of the material. Kraft, organosolv and hydrolysis lignins were fractionated using multiple solvents and their water solutions. The used single-stage fractionation process produced a soluble and an insoluble fraction, which were analysed for their molecular size distribution and phenolic hydroxyl group content. Soluble fractions were discovered with desirable qualities, including a narrow size distribution and accumulation of phenolic hydroxyl groups. In addition, three fractionation solvents, i.e. pure isopropanol, pure ethanol and 30% GVL, were found to produce solvent-specific soluble fractions which had relatively identical characteristic Mw, Mn and PDI values regardless of the initial lignin material. Increasing the initial solid content resulted in changes in the composition of the resulting fractions of water-alcohol solutions. Patterns as well as differences between the three lignin materials were observed in their dissolution and the resulting composition of the fractions. © 2023, The Authors. All rights reserved.

关键词： Lignin

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Historical Review of Hydrogen Energy Storage Technology

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World Journal of engineering and Technology 2023年第3期11卷 454-475页

作者： Wilson Fidelis Ekpotu Joseph Akintola Martins Chineme Obialor Udom Philemon Department of Chemical & Petroleum Engineering University of Uyo Akwa Ibom Nigeria Department of Research & Development Vitapur Nigeria Limited Lagos Nigeria Nubyira Process Designer Abuja Nigeria

Hydrogen energy as a sustainable energy source has most recently become an increasingly important renewable energy resource due to its ability to power fuel cells in zero-emission vehicles and its help in lowering the levels of CO2 emissions. Also, hydrogen has a high energy density and can be utilized in a wide range of applications. It is indeed the fuel of the future but, it is still not entirely apparent how to analyze the most successful ways for hydrogen storage based on technological configuration, nature, and efficiency mechanisms. The historical hydrogen storage technologies as they are presented by the current research have been evaluated, analyzed, and examined in this study. The two categories of hydrogen storage systems are physical-based and *** first category involves storing hydrogen as liquid, cold/cryo-compressed, and compressed gas. chemical sorption/chemisorption and physical sorption/physisorption are the two primary sub-groups of material-based storage, respectively. The quantitative and qualitative analyses of storage technologies for hydrogen are evaluated in this paper. Also, this report reviews the major safety and reliability issues currently facing hydrogen storage systems. Suggestions are made to assist lay the groundwork for future risk and reliability analysis to ensure safe, dependable operation.

关键词： Hydrogen Energy Energy Storage Sustainable Energy Hydrogen Storage Energy Source

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Heat capacities and thermodynamic properties of urea phosphate and its aqueous solutions at various temperatures

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Journal of Molecular Liquids 2024年 414卷

作者： Long, Bingwen Li, Jing Zhu, Shijie Ding, Yigang Li, Wei Chi, Ruan Engineering Research Center of Phosphorus Resources Development and Utilization of Ministry of Education Key Laboratory of Green Chemical Engineering Process of Ministry of Education School of Chemical Engineering and Pharmacy Wuhan Institute of Technology Wuhan430205 China School of Chemical Engineering and Technology Tianjin University Tianjin300072 China Hubei Three Gorges Laboratory Yichang443007 China

Urea phosphate was produced through a complexation reaction of phosphoric acid and urea and subsequent cooling crystallization. The elemental composition analysis, XRD, and FTIR all confirmed that the prepared urea phosphate had high purity and good crystallinity, and showed a clear onset melting temperature of 118.12℃ and corresponding enthalpy change of 222.10 J∙g−1 in TG/DSC measurement. Meanwhile, the heat capacities of urea phosphate and its aqueous solution were carefully measured using microcalorimetry with an expanded relative uncertainty better than 2 %. The experimental results revealed that the heat capacity of urea phosphate rises rapidly with temperature, with an increase of 41 % from −20 to 100℃. The experimental heat capacity data were correlated with semi-empirical models of Maier-Kelley equation, Khodakovsky equation and Debye-Einstein equation which all give excellent reproduction of the measured data with very close average deviation around 0.5 %. The enthalpy, entropy, and Gibbs free energy of solid urea phosphate were estimated at various temperatures by integrating heat capacity against temperature with Maier-Kelley equation and the results confirmed urea phosphate is thermally quite stable below 100℃. The heat capacity of urea phosphate aqueous solution increases with concentration and temperature, and there is a strong linear relationship between the solution's heat capacity and temperature when the composition remains constant. The apparent molar heat capacity of urea phosphate in solution is positive and increases with concentration and temperature. The extrapolated partial molal heat capacity of urea phosphate is temperature independent and shows an average value of −709.4 J·K−1·mol−1. Due to the partial dissociation and partial ionization of urea phosphate in solution, the excess molar heat capacities show positive deviation from that of ideal solution, which also increases with the increase of concentration and temperature. © 2024 Elsevi

关键词： Correlation Heat Capacity Microcalorimetry Thermodynamic assessment Urea phosphate

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Non-invasive estimation of the powder size distribution from a single speckle image

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Light(Science & Applications) 2024年第10期13卷 2221-2230页

作者： Qihang Zhang Ajinkya Pandit Zhiguang Liu Zhen Guo Shashank Muddu Yi Wei Deborah Pereg Neda Nazemifard Charles Papageorgiou Yihui Yang Wenlong Tang Richard D.Braatz Allan S.Myerson George Barbastathis Department of Electrical Engineering and Computer Science Massachusetts Institute of TechnologyCambridgeMA 02139USA Singapore-MIT Alliance for Research and Technology(SMART)Centre Singapore 117543Singapore Department of Chemical Engineering Massachusetts Institute of TechnologyCambridgeMA 02139USA Department of Mechanical Engineering Massachusetts Institute of TechnologyCambridgeMA 02139USA Process Chemistry Development Takeda Pharmaceuticals International Co40 Landsdowne StCambridgeMA 02139USA ShinrAI Center for AI/ML Data Sciences InstitutesTakeda Pharmaceuticals International Co650 E Kendall StCambridgeMA 02142USA Present address:Department of Precision Instruments Tsinghua UniversityBeijing 100084China

Non-invasive characterization of powders may take one of two approaches:imaging and counting individual particles;or relying on scattered light to estimate the particle size distribution(PSD)of the *** former approach runs into practical difficulties,as the system must conform to the working distance and other restrictions of the imaging *** latter approach requires an inverse map from the speckle autocorrelation to the particle *** principle relies on the pupil function determining the basic sidelobe shape,whereas the particle size spread modulates the sidelobe *** recently showed that it is feasible to invert the speckle autocorrelation and obtain the PSD using a neural network,trained efficiently through a physics-informed semi-generative *** this work,we eliminate one of the most time-consuming steps of our previous method by engineering the pupil *** judiciously blocking portions of the pupil,we sacrifice some photons but in return we achieve much enhanced sidelobes and,hence,higher sensitivity to the change of the size *** result is a 60×reduction in total acquisition and processing time,or 0.25 seconds per frame in our *** real-time operation in our system is not only more appealing toward rapid industrial adoption,it also paves the way for quantitative characterization of complex spatial or temporal dynamics in drying,blending,and other chemical and pharmaceutical manufacturing processes.

关键词： speckle size distribution

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Isolation and characterization ofβ-transducin repeat-containing protein ligands screened using a high-throughput screening system

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Oncology research 2023年第5期31卷 645-654页

作者： XINTONG LIU EMIKO SANADA JIANG LI XIAOMENG LI HIROYUKI OSADA NOBUMOTO WATANABE Chemical Resource Development Research Unit RIKEN CSRSWakoSaitama351-0198Japan Department of RIKEN Molecular and Chemical Somatology Graduate School of Medical and Dental SciencesTokyo Medical and Dental UniversityBunkyokuTokyo113-8510Japan Bioprobe Application Research Unit RIKEN CSRSWakoSaitama351-0198Japan Chemical Biology Research Group RIKEN CSRSWakoSaitama351-0198Japan Guangdong Engineering Research Center of Oral Restoration and Reconstruction Affiliated Stomatology Hospital of Guangzhou Medical UniversityGuangzhou510180China KingMed School of Laboratory Medicine Guangzhou Medical UniversityGuangzhou510182China Department of Pharmaceutical Sciences University of ShizuokaSuruga-kuShizuoka422-8526Japan

β-transducin repeat-containing protein(β-TrCP)is an F-box protein subunit of the E3 Skp1-Cullin-F box(SCF)type ubiquitin-ligase complex,and provides the substrate specificity for the *** find potent ligands ofβ-TrCP useful for the proteolysis targeting chimera(PROTAC)system usingβ-TrCP in the future,we developed a high-throughput screening system for small moleculeβ-TrCP *** screened the chemical library utilizing the system and obtained several hit *** effects of the hit compounds on in vitro ubiquitination activity of SCFβ-TrCP1 and on downstream signaling pathways were *** compounds NPD5943,NPL62020-01,and NPL42040-01 inhibited the TNFα-induced degradation of IκBαand its phosphorylated ***,they inhibited the activation of the transcription activity of NF-κB,indicating the effective inhibition ofβ-TrCP by the hit compounds in ***,we performed an in silico analysis of the hit compounds to determine the important moieties of the hit *** groups of NPL62020-01 and NPL42040-01 and hydroxyl groups of NPD5943 created hydrogen bonds withβ-TrCP similar to those created by intrinsic target phosphopeptides ofβ-*** findings enhance our knowledge of useful small molecule ligands ofβ-TrCP and the importance of residues that can be ligands ofβ-TrCP.

关键词： Ubiquitin F-box protein chemical biology

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