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Machine learning with active pharmaceutical ingredient/polymer interaction mechanism:prediction for complex phase behaviors of pharmaceuticals and formulations

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Chinese Journal of Chemical Engineering 2024年第2期66卷 263-272页

作者： Kai Ge Yiping Huang Yuanhui ji jiangsu province Hi-Tech Key Laboratory for Biomedical Research School of Chemistry and Chemical EngineeringSoutheast UniversityNanjing 211189China

The high throughput prediction of the thermodynamic phase behavior of active pharmaceutical ingredients(ApIs)with pharmaceutically relevant excipients remains a major scientific challenge in the screening of pharmaceutical *** this work,a developed machine-learning model efficiently predicts the solubility of ApIs in polymers by learning the phase equilibrium principle and using a few molecular *** the few-shot learning framework,thermodynamic theory(perturbed-chain statistical associating fluid theory)was used for data augmentation,and computational chemistry was applied for molecular descriptors'*** results showed that the developed machine-learning model can predict the ApI-polymer phase diagram accurately,broaden the solubility data of ApIs in polymers,and reproduce the relationship between ApI solubility and the interaction mechanisms between ApI and polymer successfully,which provided efficient guidance for the development of pharmaceutical formulations.

关键词： Multi-task machine learning Density functional theory Hydrogen bond interaction Miscibility Solubility

A Tri-mode of Mock-Walker Cells

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Advances in Atmospheric Sciences 2024年第4期41卷 671-679页

作者： Han QIN ji NIE Zhiyong MENG Laboratory for Climate and Ocean-Atmosphere Studies Department of Atmospheric and Oceanic SciencesSchool of PhysicsPeking UniversityBeijing 100871China China Meteorological Administration Tornado Key Laboratory Foshan 528061China

This work uses cloud-resolving simulations to study mock-Walker cells driven by a specified sea surface temperature(SST).The associated precipitation in the mock-Walker cells exhibits three different modes,including a single peak of precipitation over the SST maximum(mode 1),symmetric double peaks of precipitation straddling the SST maximum(mode 2),and a single peak of precipitation on one side of the SST maximum(mode 3).The three modes are caused by three distinct convective activity center migration *** indicate that the virtual effect of water vapor plays an important role in differentiating the three *** the SST gradient is large,the virtual effect may be strong enough to overcome the temperature effect,generating a low-level low-pressure anomaly below the ascending branch of the Walker cell off the *** results here highlight the importance of the virtual effect of water vapor and its interaction with convection and large-scale circulation in the Walker circulation.

关键词： Walker circulation cloud-resolving simulation virtual effect

Biotransformation and pharmacological activities of platycosides from platycodon grandiflorum roots

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Chinese Herbal Medicines 2024年第3期16卷 392-400页

作者： Lin Shi Tong Cui Xinyue Wang rina Wu Junrui Wu Yanqun Wang Weiming Wang College of Food Science Shenyang Agricultural UniversityShenyang 110866China Institute of Chinese Materia Medica Heilongjiang Academy of Chinese Medicine SciencesHarbin 150036China

In Northeast China,Goubao pickle is a popular food fermented from the roots of platycodon grandiflorum as the main material,offering a unique flavor and rich nutritional *** in roots of *** may play a crucial role in determining the quality of Goubao pickle through microorganism ***,biotransfermation of platycosides has not been reviewed during *** this study,we reviewed platycosides in chemical diversity,metabolic processes in vivo,biotransformation of platycosides in vitro,and pharmacological ***,we also discussed how to improve the bioactive secondary platycosides we desire by regulating enzymes from microorganisms in the future.

关键词： biotransformation Goubao pickle microorganisms pharmacological activities platycosides platycodon grandiflorum(Jacq.)A.DC

In-situ powder mixing for laser-based directed energy deposition of functionally graded materials

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Advances in Manufacturing 2024年第1期12卷 150-166页

作者： ji-peng Chen Shou-Chun Xie He Huang School of Mechanical and Electronic Engineering Nanjing Forestry UniversityNanjing210037People’s Republic of China Nanjing Huirui photoelectric Technology Co. LtdNanjing211121People’s Republic of China

The mixing of powders is a highly relevant field under additive manufacturing,however,it has attracted limited interest to *** in-situ mixing of various powders remains a significant *** paper proposes a new method utilizing a static mixer for the in-situ mixing of multiple powders through the laser-based directed energy deposition(DED)of functionally graded ***,a powder-mixing experimental platform was established;WC and 316L powders were selected for the mixing ***,scanning electron microscopy,energy dispersive spectroscopy,and image processing were used to visually evaluate the homogeneity and proportion of the in-situ mixed ***,powder-mixing simulations were conducted to determine the powder-mixing *** the simulations,a powder carrier gas flow field and particle mixing were ***,a WC/316L metal matrix composite sample was produced using laser-based DED to verify the application potential of the static *** was found that the static mixer could adjust the powder ratio online,and a response time of 1–2 s should be considered when adjusting the ratio of the mixed powder.A feasible approach for in-situ powder mixing for laser-based DED was demonstrated and investigated,creating the basis for functionally graded materials.

关键词： Laser Deposition Static mixer powder mixing Functionally graded materials

A molecular insight into coke formation process of vacuum residue in thermal cracking reaction

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petroleum Science 2024年第3期21卷 2130-2138页

作者： ji-Guang Li Xin Guo Huan-Di Hou Heavy Oil processing Department Sinopec Research Institute of Petroleum Processing Co.LtdBeijing100083China

Understanding the coking behaviors has been considered to be really essential for developing better vacuum residue processing technologies.A battery of thermal cracking tests of typical vacuum residue at 410℃ with various reaction time were performed to evaluate the coke formation *** total yields of ideal components including naphtha,atmospheric gas oil(AGO)and vacuum gas oil(VGO)of thermal cracking reactions increased from 10.89%to 40.81%,and the conversion ratios increased from8.05%to 43.33%with increasing the reaction time from 10 to 70 *** asphaltene content increased from 12.14%to a maximum of 22.39%and then decreased,and this maximum of asphaltene content occurred at the end of the coking induction *** asphaltenes during the coking induction period,at the end and after coking induction period of those tested thermal cracking reactions were characterized to disclose the structure changing rules for coke formation process,and the coke formation pathways were discussed to reveal the coke formation process at molecular level.

关键词： Vacuum residue Thermal cracking Asphaltene Coking induction period Sulfur Nitrogen

Role of catalyst surface-active sites in the hydrogenation ofα,β-unsaturated aldehyde

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Frontiers of Chemical Science and Engineering 2024年第6期18卷 41-69页

作者： Haixiang Shi Tongming Su Zuzeng Qin Hongbing ji School of Chemistry and Chemical Engineering Guangxi Key Laboratory of Petrochemical Resource Processing and Process Intensification TechnologyGuangxi UniversityNanning 530004China Zhejiang Green petrochemical and Light Hydrocarbon Transformation Research Institute Zhejiang University of TechnologyHangzhou 310014China

As an important technology in fine chemical production,the selective hydrogenation ofα,β-unsaturated aldehydes has attracted much attention in recent *** the process ofα,β-unsaturated aldehyde hydrogenation,a conjugated system is formed between>C=CC=O,leading to hydrogenation at both ends of the conjugated system,which competes with each other and results in more complex ***,improving the reaction selectivity is also difficult in industrial ***,many researchers have reported that surface-active sites on catalysts play a crucial role inα,β-unsaturated aldehyde *** review attempts to summarize recent advances in understanding the effects of surface-active sites(SASs)over metal catalysts for enhancing the process of *** construction strategies and roles of SASs for hydrogenation catalysts are *** attention has been given to the adsorption configuration and transformation mechanism ofα,β-unsaturated aldehydes on catalysts,which contributes to understanding the relationship between SASs and hydrogenation *** addition,recent advances in metal-supported catalysts for the selective hydrogenation ofα,β-unsaturated aldehydes to understand the role of SASs in hydrogenation are briefly ***,the opportunities and challenges will be highlighted for the future development of the precise construction of SASs.

关键词： α,β-unsaturatedd aldehydes hydrogenation active site cinnamaldehyde

Data-Driven Design for Targeted Regulation of Heat Transfer in Carbon/Carbon Composite Structure

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Journal of Thermal Science 2024年第2期33卷 648-657页

作者： XIAO Heye WANG Zelin WANG Hui ji Ritian Unmanned System Research Institute Northwestern Polytechnical UniversityXi’an710072China School of Aeronautics Northwestern Polytechnical UniversityXi’an710072China Research&Development Institute of Northwestern polytechnical University in Shenzhen Shenzhen518063China MOE Key Laboratory of Thermo-Fluid Science and Engineering School of Energy and Power EngineeringXi’an Jiaotong UniversityXi’an710049China

Targeted regulation of heat transfer in carbon/carbon composite structure is built for cooling electronic device.A three-dimensional data-driven design model coupling genetic algorithm(GA) with self-adaption deep learning for targeted regulation of heat transfer in built structure is *** self-adaption deep learning model predicts the temperature of built structure closer to optimal value in GA *** distributions of pore and carbon fiber bundles in built structure are optimized by the proposed *** surface temperature of electronic device in the optimized structures is 19.1%-27.5% lower than that in the initial configurations when the porosity of built structure varies from 3% to 11%.The surface temperature of electronic device increases with an increase in *** built structure with carbon fiber bundles near the surface of electronic device and pore distribution in the middle of structure has a higher heat dissipation capacity compared with that in the initial ***,the computation time of the proposed model is less than one tenth compared with that of the traditional genetic algorithm.

关键词： targeted regulation of heat transfer self-adaption deep learning genetic algorithm carbon/carbon composite structure

Scalar dark energy models and scalar–tensor gravity:theoretical explanations for the accelerated expansion of the present Universe

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Communications in Theoretical physics 2024年第10期76卷 160-189页

作者： peixiang ji Lijing Shao Department of Astronomy School of Physics Peking University Kavli Institute for Astronomy and Astrophysics Peking University National Astronomical Observatories Chinese Academy of Sciences

The reason for the present accelerated expansion of the Universe stands as one of the most profound questions in the realm of science, with deep connections to both cosmology and fundamental physics. From a cosmological point of view, physical models aimed at elucidating the observed expansion can be categorized into two major classes: dark energy and modified gravity. We review various major approaches that employ a single scalar field to account for the accelerating phase of our present Universe. Dynamic system analysis was employed in several important models to find cosmological solutions that exhibit an accelerating phase as an *** scalar field models of dark energy, we consistently focused on addressing challenges related to the fine-tuning and coincidence problems in cosmology, as well as exploring potential solutions to them. For scalar–tensor theories and their generalizations, we emphasize the importance of constraints on theoretical parameters to ensure overall consistency with experimental tests. Models or theories that could potentially explain the Hubble tension are also emphasized throughout this review.

关键词： cosmology dark energy dynamic system modified gravity quintessence

Effect of structural characteristics on the transport characteristics of solid particles in the thermal storage and release system of circulating fluidized bed

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particuology 2024年第6期89卷 22-31页

作者： Zengcai ji Guoliang Song Zihua Tang Liwei Sun Institute of Engineering Thermophysics Chinese Academy of SciencesBeijing100190China University of Chinese Academy of Sciences Beijing100049China Dalian National Laboratory for Clean Energy Dalian116023China

Coal-fired power generation stands as the most economically viable modulating power source in present-day *** holds the potential to offer prospective solutions to the challenges posed by the rapid expansion of intermittent,unpredictable,and unstable renewable energy *** particle thermal storage technology emerges as an effective means to enhance the flexibility of coal-fired circulating fluidized bed power *** attain an optimized structure for the solid particle thermal storage and release system in circulating fluidized bed units,experimental research was conducted on a 0.1 MWth circulating fluidized bed test *** study delved into the impact of ash storage bin geometries and the shapes of their feed-discharge valves on the control properties of solid particle *** experimental outcomes reveal that employing inverted m-shaped valve and dual U-shaped valves for feed control,alongside U-shaped valves and N-shaped valves for discharge control,both enable efficient and rapid storage and release of solid particles within the circulating fluidized *** similar air distribution conditions,the inverted m-shaped valve exhibits lower conveying energy consumption than the dual U-shaped valves,while the N-shaped valve excels in control characteristics over the U-shaped ***,the inverted m-shaped valve and the N-shaped valve demonstrate optimal overflow port heights,and the ash storage bin exhibits an optimum height-to-diameter ratio.

关键词： Solid particle Thermal storage System structure Transport regulation