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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

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 Mean-Field Game for a Forward-Backward Stochastic System With Partial Observation and Common Noise

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IEEE/CAA Journal of Automatica Sinica 2024年第3期11卷 746-759页

作者： Pengyan huang Guangchen Wang Shujun Wang hua Xiao the School of Control Science and Engineering Shandong University the School of Statistics and Mathematics Shandong University of Finance and Economics IEEE the School of Management Shandong University the School of Mathematics and Statistics Shandong University

This paper considers a linear-quadratic(LQ) meanfield game governed by a forward-backward stochastic system with partial observation and common noise,where a coupling structure enters state equations,cost functionals and observation ***,to reduce the complexity of solving the meanfield game,a limiting control problem is *** virtue of the decomposition approach,an admissible control set is *** a filter technique and dimensional-expansion technique,a decentralized control strategy and a consistency condition system are derived,and the related solvability is also ***,we discuss an approximate Nash equilibrium property of the decentralized control ***,we work out a financial problem with some numerical simulations.

关键词： Decentralized control strategy ϵ-Nash equilibrium forward-backward stochastic system mean-field game partial observation

Enhancing Low-Frequency Microwave Absorption Through Structural Polarization Modulation of MXenes

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Nano-Micro Letters 2024年第10期16卷 435-452页

作者： Bo Shan Yang Wang Xinyi ji Yi huang College of Light Industry Science and Engineering State Key Laboratory of Biobased Fiber Manufacturing TechnologyTianjin University of Science and TechnologyTianjin 300457People's Republic of China National Institute for Advanced Materials Tianjin Key Laboratory of Metal and Molecule Based Material ChemistryKey Laboratory of Functional Polymer MaterialsCollaborative Innovation Center of Chemical Science and Engineering(Tianjin)School of Materials Science and EngineeringNankai UniversityTianjin 300350People's Republic of China

Two-dimensional carbon-based materials have shown promising electromagnetic wave absorption capabilities in mid-and high-frequency ranges,but face challenges in low-frequency absorption due to limited control over polarization response mecha-nisms and ambiguous resonance *** this study,we pro-pose a novel approach to enhance absorption efficiency in aligned three-dimensional(3D)MXene/CNF(cellulose nanofibers)cavities by modifying polarization properties and manipulating resonance response in the 3D MXene *** controlled polarization mechanism results in a significant shift of the main absorption region from the X-band to the S-band,leading to a remarkable reflection loss value of-47.9 dB in the low-frequency ***,our findings revealed the importance of the oriented electromagnetic coupling in influencing electromagnetic response and microwave absorption *** present study inspired us to develop a generic strategy for low-frequency tuned absorption in the absence of magnetic element participation,while orientation-induced polarization and the derived magnetic resonance coupling are the key controlling factors of the method.

关键词： Hierarchical structure MXene Microwave absorption Low-frequency

Machine learning-assisted sparse observation assimilation for real-time aerodynamic field perception

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Science China(Technological Sciences) 2024年第5期67卷 1458-1469页

作者： ZHAO QingYu huang Jun GUO YuXin PAN YuXuan ji jingjing huang YongAn State Key Laboratory of Intelligent Manufacturing Equipment and Technology School of Mechanical Science and EngineeringHuazhong University of Science and TechnologyWuhan 430074China

Accurate aerodynamic distribution perception and real-time flight state evaluation are crucial for flight safety,e.g.,stall ***,the observations are usually sparse due to limitations in sensor mounting space and cost,and a reconstruction technology is urgently ***,a machine learning-assisted assimilation method based on sparse observations has been *** from the traditional reconstruction methods focusing on boundary condition correction,the proposed method formulates the flow field pressure distribution as a linear superposition of flow field modes,thereby forming a real-time reconstruction pattern that combines offline modal extraction using computational fluid dynamics(CFD)with real-time determination of modal weights using a neural *** this study,CFD simulations were conducted under 800different operating conditions for common modal extraction and model *** weights of these modes were determined online based on merely five observations for reconstructing the full pressure field.A pressure reconstruction with a relative error of 6.1%and a mean square error of 0.003 was achieved within the prescribed condition *** computational cost was just2 ms for each reconstruction run,significantly faster than the 20 min required by the classical reconstruction ensemble transform Kalman *** also showed that the method maintains almost the same accuracy amidst 1.5%measurement *** practical examples,shock waves and the change of lift coefficient were analyzed using the proposed method,providing remarkable evidence for the capability of the method in supporting stall *** validate the method’s effectiveness and explore its potential in real-time and accurate monitoring of an aircraft.

关键词： aerodynamic force sparse observation neural networks pressure field reconstruction

New bainite kinetics of high strength low alloy steel in fast cooling process

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Journal of Iron and Steel Research(International) 2017年第2期24卷 229-233页

作者： Xuan-wei Lei ji-hua huang Shu-hai Chen Xing-ke Zhao School of Materials Science and Engineering University of Science and Technology Beijing Beijing 100083 China

Based on Kolmgorov-Johnson-Mehl-Avrami analysis, a new bainite kinetics of high strength low alloy steel in fast cooling process was developed by utilizing different experimental methods. Upper bainite transformation morphological evolutions at a cooling rate of 8.3 K/s were directly observed by laser scanning confocal microscopy. This qualitative analysis suggests that bainite packet is more suitable to give a one-dimensional growth model if it is considered as a transformation unit. The nucleation rate of bainite packets in fast cooling process is assumed to give an a priori item. One-dimensional growth model with constant growth rate which is assumed as a function of cooling rate is adopted as well. Thus, the devel- oped new bainite kinetics is simple in expression and contains an adjustable parameter and an empirical pa rameter. Experimental results show upper bainite and lower bainite transformations in fast cooling processes. Their referential phase volume fractions are calculated by the expanded lever rule on the first derivative dilatometer curves. For the similar transformation mechanisms, upper bainite and lower bainite are considered to give the same kinetics. With considering the Nakamura＇s equation, the bainite kinetics is fitted with experimental data. Results show that bainite volume fractions and bainite transformation rates can be expressed precisely bY the newly developed bainite kinetics.

关键词： Bainite kinetics Fast cooling process High strength low alloy steel Upper bainite Lower bainite

Emerging role of exosomes in ulcerative colitis: Targeting NOD-like receptor family pyrin domain containing 3 inflammasome

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World Journal of Gastroenterology 2024年第6期30卷 527-541页

作者： Xin Li Li-jiang ji Kai-Di Feng hua huang Mei-Rou Liang Shi-jin Cheng Xiu-Dong Meng School of Basic Medicine Guizhou University of Traditional Chinese MedicineGuiyang 550025Guizhou ProvinceChina Department of Anorectal Surgery Changshu Hospital Affiliated to Nanjing University of Chinese MedicineChangshu 215500Jiangsu ProvinceChina College of Traditional Chinese Medicine Tianjin University of Traditional Chinese MedicineTianjin 301617China

Ulcerative colitis(UC)is a chronic recurrent inflammatory bowel *** ongoing advances in our understanding of UC,its pathogenesis is yet unelu-cidated,underscoring the urgent need for novel treatment strategies for patients with *** are nanoscale membrane particles that mediate intercellular communication by carrying various bioactive molecules,such as proteins,RNAs,DNA,and *** NOD-like receptor family pyrin domain containing 3(NLRP3)inflammasome is a cytosolic tripartite protein complex whose activation induces the maturation and secretion of proinflammatory cytokines interleukin-1β(IL-1β)and IL-18,triggering the inflammatory response to a pathogenic agent or *** evidence suggests that exosomes are new modulators of the NLRP3 inflammasome,with vital roles in the pathological process of ***,recent evidence is reviewed on the role of exosomes and NLRP3 inflammasome in ***,the dual role of exosomes on NLRP3 inflammasome and the effect of NLRP3 inflammasome on exosome secretion are ***,an outlook on the directions of exosome-NLRP3 inflammasome crosstalk research in the context of UC is proposed and areas of further research on this topic are high-lighted.

关键词： Ulcerative colitis Exosomes Inflammasome Evidence Therapeutics

Predicting the International Roughness Index of JPCP and CRCP Rigid Pavement:A Random Forest(RF)Model Hybridized with Modified Beetle Antennae Search(MBAS)for Higher Accuracy

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Computer Modeling in Engineering & Sciences 2024年第5期139卷 1557-1582页

作者： Zhou ji Mengmeng Zhou Qiang Wang jiandong huang College of Civil and Environmental Engineering Hunan University of Science and EngineeringYongzhou425006China School of Mines China University of Mining and TechnologyXuzhou221116China School of Civil Engineering Guangzhou UniversityGuangzhou510006China

To improve the prediction accuracy of the International Roughness Index(IRI)of Jointed PlainConcrete Pavements(JPCP)and Continuously Reinforced Concrete Pavements(CRCP),a machine learning approach is developed in this study for the modelling,combining an improved Beetle Antennae Search(MBAS)algorithm and Random Forest(RF)*** 10-fold cross-validation was applied to verify the reliability and accuracy of the model proposed in this *** importance scores of all input variables on the IRI of JPCP and CRCP were analysed as *** results by the comparative analysis showed the prediction accuracy of the IRI of the newly developed MBAS and RF hybrid machine learning model(RF-MBAS)in this study is higher,indicated by the RMSE and R values of 0.2732 and 0.9476 for the JPCP as well as the RMSE and R values of 0.1863 and 0.9182 for the *** accuracy of this obtained result far exceeds that of the IRI prediction model used in the traditional Mechanistic-Empirical Pavement Design Guide(MEPDG),indicating the great potential of this developed *** importance analysis showed that the IRI of JPCP and CRCP was proportional to the corresponding input variables in this study,including the total joint faulting cumulated per KM(TFAULT),percent subgrade material passing the 0.075-mm Sieve(P_(200))and pavement surface area with flexible and rigid patching(all Severities)(PATCH)which scored higher.

关键词： Cement pavement JPCP CRCP RF-MBAS IRI

Growth kinetics of cubic carbide free layers in graded cemented carbides

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International Journal of Minerals,Metallurgy and Materials 2012年第1期19卷 64-71页

作者： Liu-yong Shi Yi-min Liu ji-hua huang Shou-quan Zhang Xing-ke Zhao School of Materials Science and Engineering University of Science and Technology Beijing Beijing 100083 China College of Mechanical and Electrical engineering Hainen University Danzhou 571737 China Xiarnen Golden Egret Special Alloy Co. Ltd. Xiamen 361006 China

In order to reveal the formation mechanism of cubic carbide free layers （CCFL）, graded cemented carbides with CCFL in the surface zone were fabricated by a one-step sintering procedure in vacuum, and the analysis on microstructure and element distribution were performed by scanning electron microscopy （SEM） and electron probe micro-analyzer （EPMA）, respectively. A new physical model and ki- netic equation were established based on experimental results. Being different f^om previous models, this model suggests that nitrogen diffu- sion outward is only considered as an induction factor, and the diffusion of titanium through liquid phase plays a dominative role. The driving force of diffusion is expressed as the differential value between nitrogen partial pressure and nitrogen equilibrium pressure essentially. Simulation results by the kinetic equation are in good agreement with experimental values, and the effect of process parameters on the growth kinetics of CCFL can also be explained reasonably by the current model.

关键词： graded materials cemented carbides diffusion kinetics