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Artificial intelligence-assisted design of new chemical materials: a perspective

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Science China(Information Sciences) 2024年第8期67卷 334-336页

作者： feng qian Wenli DU Weimin ZHONG Yang TANG Jingyi LU Key Laboratory of Smart Manufacturing in Energy Chemical Process Ministry of EducationEast China University of Science and Technology

New chemical materials are a fresh category of substances created through chemical reactions or by refining existing materials through secondary processes. By using creative methods, advanced technologies, innovative techniques, and state-of-the-art equipment, these materials(e.g., high-end polyolefin, nano materials) [1] are carefully designed and developed to showcase outstanding performance and unique capabilities beyond what traditional chemical materials can offer [2].

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Efflcient machining of a complex blisk channel using a disc cutter

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Chinese Journal of Aeronautics 2024年第1期37卷 414-437页

作者： Xiangyu LI Zhaoyu LI Dong HE Junxue REN qian feng Kai TANG Department of Mechanical and Aerospace Engineering Hong Kong University of Science and TechnologyHong Kong 999077China Key Laboratory of High Performance Manufacturing for Aero Engine(Northwestern Polytechnical University) Ministry of Industry and Information TechnologyXi’an 710072China Xi’an Sanhang Power Technology Co. LtdXi’an 710000China HKUST Shenzhen-Hong Kong Collaborative Innovation Research Institute FutianShenzhen 518057China HKUST Shenzhen Research Institute Shenzhen 518057China

For rough machining of a complex narrow cavity,e.g.,a complex blisk channel on an aero-engine,the typically used cutting tools are the slender cylindrical cutter and conical ***,as neither of the two is particularly suited for rough machining,wherein the main purpose is to remove a large volume as quickly as possible,the machining efficiency is low,especially when the part materials are of hard-to-cut types(e.g.,Titanium-alloy)for which it often takes days to rough machine a ***,disc machining provides a new and efficient roughing solution,since a disc cutter with a large radius enables a much larger cutting speed and thus a larger material removal ***,due to the large radius of the disc cutter,its potential collision with narrow and twisted channels becomes a serious *** this paper,we propose a novel twophase approach for efficiently machining a complex narrow cavity workpiece using a disc-shaped cutter,i.e.,3+2-axis disc-slotting of the channel by multiple layers(rough machining)+five-axis disc-milling of the freeform channel side surfaces(semi-finish machining).Both simulation and physical cutting experiments are conducted to assess the effectiveness and advantages of the proposed *** experimental results show that,with respect to a same cusp-height threshold on the channel side surfaces,the total machining time of the tested part by the proposed method is about only 36%of that by the conventional approach of plunging-milling(for roughing)plus milling by a slender cylindrical cutter(for semi-finishing).

关键词： Blisk channel CNC machining Disc cutter Roughing efficiency Tool path planning

A deep reinforcement learning approach to gasoline blending real-time optimization under uncertainty

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Chinese Journal of Chemical Engineering 2024年第7期71卷 183-192页

作者： Zhiwei Zhu Minglei Yang Wangli He Renchu He Yunmeng Zhao feng qian Key Laboratory of Smart Manufacturing in Energy Chemical Process Ministry of EducationEast China University of Science and TechnologyShanghai 200237China

The gasoline inline blending process has widely used real-time optimization techniques to achieve optimization objectives,such as minimizing the cost of ***,the effectiveness of real-time optimization in gasoline blending relies on accurate blending models and is challenged by stochastic ***,we propose a real-time optimization algorithm based on the soft actor-critic(SAC)deep reinforcement learning strategy to optimize gasoline blending without relying on a single blending model and to be robust against *** approach constructs the environment using nonlinear blending models and feedstocks with *** algorithm incorporates the Lagrange multiplier and path constraints in reward design to manage sparse product *** abstracted states facilitate algorithm convergence,and the normalized action vector in each optimization period allows the agent to generalize to some extent across different target production *** these well-designed components,the algorithm based on the SAC outperforms real-time optimization methods based on either nonlinear or linear *** even demonstrates comparable performance with the time-horizon based real-time optimization method,which requires knowledge of uncertainty models,confirming its capability to handle uncertainty without accurate *** simulation illustrates a promising approach to free real-time optimization of the gasoline blending process from uncertainty models that are difficult to acquire in practice.

关键词： Deep reinforcement learning Gasoline blending Real-time optimization Petroleum Computer simulation Neural networks

Data-driven Wasserstein distributionally robust chance-constrained optimization for crude oil scheduling under uncertainty

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Chinese Journal of Chemical Engineering 2024年第5期69卷 152-166页

作者： Xin Dai Liang Zhao Renchu He Wenli Du Weimin Zhong Zhi Li feng qian Key Laboratory of Smart Manufacturing in Energy Chemical Process Ministry of EducationEast China University of Science and TechnologyShanghai 200237China Engineering Research Center of Process System Engineering Ministry of EducationEast China University of Science and TechnologyShanghai 200237China

Crude oil scheduling optimization is an effective method to enhance the economic benefits of oil *** uncertainties,including uncertain demands of crude distillation units(CDUs),might make the production plans made by the traditional deterministic optimization models infeasible.A data-driven Wasserstein distributionally robust chance-constrained(WDRCC)optimization approach is proposed in this paper to deal with demand uncertainty in crude oil ***,a new deterministic crude oil scheduling optimization model is developed as the basis of this *** Wasserstein distance is then used to build ambiguity sets from historical data to describe the possible realizations of probability distributions of uncertain demands.A cross-validation method is advanced to choose suitable radii for these ambiguity *** deterministic model is reformulated as a WDRCC optimization model for crude oil scheduling to guarantee the demand constraints hold with a desired high probability even in the worst situation in ambiguity *** proposed WDRCC model is transferred into an equivalent conditional value-at-risk representation and further derived as a mixed-integer nonlinear programming *** case studies from a real-world refinery are conducted to show the effectiveness of the proposed ***-of-sample tests demonstrate that the solution of the WDRCC model is more robust than those of the deterministic model and the chance-constrained model.

关键词： Distributions Model Optimization Crude oil scheduling Wasserstein distance Distributionally robust chance constraints

Jejunal sarcomatoid carcinoma:A case report and review of literature

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World Journal of Gastrointestinal Oncology 2024年第8期16卷 3723-3731页

作者： qian feng Wei Yu Jing-Hui feng Qiao Huang Gui-Xiang Xiao The First College of Clinical Medical Science China Three Gorges UniversityYichang 443000Hubei ProvinceChina Department of Oncology Yichang Central People's HospitalYichang 443000Hubei ProvinceChina Institute of Pathology Tongji HospitalTongji Medical CollegeHuazhong University of Science and TechnologyWuhan 430022Hubei ProvinceChina

BACKGROUND Sarcomatoid carcinoma(SCA)of the jejunum is a rare and aggressive neoplasm affecting the smooth muscle cells of the *** study presents a recent case of jejunal SCA,detailing its diagnosis and treatment,thereby providing a reference for clinical *** SUMMARY A 65-year-old male presented to Yichang Central People's Hospital with a chief complaint of hemorrhoids.A computed tomography(CT)scan incidentally revealed multiple abnormal signals in the *** positron emission tomography/CT at Wuhan Union Hospital indicated malignant tumor progression,with a primary duodenal tumor and multiple metastases in the upper left ***,a large tumor was identified on the *** and immunohistochemical analyses of the resected specimen confirmed the diagnosis of jejunal *** patient received a combination therapy of sintilimab,nanoparticle albumin-bound paclitaxel,and ***-up imaging demonstrated significant reduction of hepatic and peritoneal *** patient has remained stable for over one year *** This case suggests that chemotherapy,immunotherapy,plus targeted therapy may represent an optimal treatment for intestinal SCA,meriting further investigation.

关键词： Jejunal sarcomatoid carcinoma Targeted therapy Immunotherapy Chemotherapy Case report

Anomalous thermal expansion and enhanced magnetocaloric effect in<001>-textured Mn_(x)Fe_(5-x)Si_(3) alloys

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Rare Metals 2024年第5期43卷 2263-2274页

作者： Yong Gong Xue-Fei Miao Tapas Samanta Chris Taake Jun Liu feng-Jiao qian Yan-Yan Shao Yu-Jing Zhang Qing-Yong Ren Luana Caron feng Xu MIIT Key Laboratory of Advanced Metallic and Intermetallic Materials Technology School of Materials Science and EngineeringNanjing University of Science and TechnologyNanjing210094China Department of Physics Bielefeld University33501BielefeldGermany College of Physics Nanjing University of Aeronautics and AstronauticsNanjing210016China Institute of High Energy Physics Chinese Academy of SciencesBeijing100049China Spallation Neutron Source Science Center Dongguan523803China Guangdong-Hong Kong-Macao Joint Laboratory for Neutron Scattering Science and Technology Dongguan523803China Department of Physics Bielefeld University33501BielefeldGermany Helmholtz-Zentrum Berlin für Materialien und Energie12489BerlinGermany

The development of zero and negative therma expansion(i.e.,ZTE and NTE)materials is of crucial importance to the control of undesirable thermal expansion for high-precision *** the present work,ZTE and NTE were obtained in directionally-solidified Mn_(x)Fe_(5-x)Si_(3)alloys with a strongtexture,in striking contrast to positive thermal expansion in their isotropic counterparts Magnetometry and in-situ X-ray diffraction(XRD)measurements were performed to uncover the origin of the anomalous thermal *** measurements indicate a strong easy-plane magnetocrystalline anisotropy in the textured samples,where the magnetic moments are aligned within the ab plane of the hexagonal structure Temperature-dependent XRD on the x=1 sample reveals a ZTE character in the ab plane that is coupled to a ferromagnetic *** a result,the macroscopic ZTE(~0.22×10^(-6)K^(-1))in the x=1 sample can be attributed to the microscopic magneto volume effect within the ab plane,which is realized by the introduction of the-textured ***,the competition between antiferromagnetic and ferromagnetic exchange coupling leads to NTE in textured x=1.5 and 2 ***,textured x=1 sample displays enhanced magnetocaloric properties as compared to the conventional counterparts with randomly-oriented *** this work demonstrates a new strategy toward the exploration of anomalous thermal expansion properties as well as the enhancement of magnetocaloric properties for materials with a strong magnetocrystalline anisotropy.

关键词： MnFeySis Magnetocaloric effect Magnetic phase transition Negative thermal expansion

Highly transparent anti-reflection coating enhances the underwater efficiency and stability of perovskite solar modules

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Nano Research 2024年第9期17卷 8126-8133页

作者： feng qian Shihao Yuan Ting Zhang Lei Wang Xiaobo Li Hualin Zheng Qien Xu Zhi David Chen Shibin Li School of Optoelectronic Science and Engineering University of Electronic Science and Technology of ChinaChengdu 610054China Department of Electrical and Computer Engineering and Center for Nanoscale Science and Engineering University of KentuckyLexingtonKentucky 40506USA

Perovskite solar cells have shown great potential in the field of underwater solar cells due to their excellent optoelectronic properties;however,their underwater performance and stability still hinder their practical *** this research,a 1H,1H,2H,2H-heptadecafluorodecyl acrylate(HFDA)anti-reflection coating(ARC)was introduced as a high-transparent material for encapsulating perovskite solar modules(PSMs).Optical characterization results revealed that HFDA can effectively reduce reflection of light below 800 nm,aiding in the absorption of light within this wavelength range by underwater solar ***,a remarkable efficiency of 14.65%was achieved even at a water depth of 50 ***,the concentration of Pb^(2+)for HFDA-encapsulated film is significantly reduced from 186 to 16.5 ppb after being immersed in water for 347 ***,the encapsulated PSMs still remained above 80%of their initial efficiency after continuous underwater illumination for 400 ***,being exposed to air,the encapsulated PSMs maintained 94%of their original efficiency after 1000 h light *** highly transparent ARC shows great potentials in enhancing the stability of perovskite devices,applicable not only to underwater cells but also extendable to land-based photovoltaic devices.

关键词： underwater photovoltaics perovskite solar modules anti-reflection coating underwater stability

Regulating Signal Pathway Triggers Circular Reactive Oxygen Species Production to Augment Oxidative Stress with Enzyme-Activated Nanoparticles

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CCS Chemistry 2024年第3期6卷 693-708页

作者： Benkai Bao Qiong Yuan qian feng Ling Li Meiqi Li Yanli Tang Key Laboratory of Analytical Chemistry for Life Science of Shaanxi Province Key Laboratory of Applied Surface and Colloid ChemistryMinistry of EducationSchool of Chemistry and Chemical EngineeringShaanxi Normal UniversityXi’anShaanxi Province 710119

Regulating antioxidative stress pathways to augment oxidative stress and enhance antitumor therapy is highly desirable but very ***,we initiated a multifunctional nanoparticle to regulate the Keap1-Nrf2 antioxidative stress pathway to promote cancer cell *** OPFV-SnMP@GE11 nanoparticles were assembled by enzyme-activated OPFV-TLQ,tin mesoporphyrin(SnMP),and ***-SnMP@GE11 accumulated at tumor sites through specific targeting with ***-TLQ was specifically reduced to a photosensitizer OPFVNH2 by endocellular NAD(P)H:quinone oxidoreductase 1(NQO1).Under irradiation,OPFV-NH2 greatly produced reactive oxygen species(ROS)through a type I mechanism,which activated the Keap1-Nrf2 signal pathway and enhanced the transcription of NQO1,resulting in a continuous and explosive generation of ***,SnMP inhibited the activity of heme oxygenase-1(HO-1),further depressing antioxidative *** strategy provides insight into the regulation of the signal pathway to amplify oxidative stress,paving the way to studying the molecular mechanisms of cellular activities to enhance cancer therapy.

关键词： Keap1-Nrf2 pathway enzyme-activated probe reactive oxygen species oxidative stress antitumor therapy

Enhancing the Photosensitivity of Hypocrellin A by Perylene Diimide Metallacage‑Based Host–Guest Complexation for Photodynamic Therapy

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Nano-Micro Letters 2024年第11期16卷 71-87页

作者： Rongrong Li Tianfeng Yang Xiuhong Peng qian feng Yali Hou Jiao Zhu Dake Chu Xianglong Duan Yanming Zhang Mingming Zhang State Key Laboratory for Mechanical Behavior of Materials Shaanxi International Research Center for Soft MatterSchool of Materials Science and EngineeringXi’an Jiaotong UniversityXi’an 710049People’s Republic of China School of Pharmacy Health Science CenterXi’an Jiaotong UniversityXi’an 710061People’s Republic of China Department of Rehabilitation Medicine Shaanxi Provincial People’s HospitalXi’an 710068ShaanxiPeople’s Republic of China Department of Gastroenterology The First Affiliated Hospital of Xi’an Jiaotong UniversityXi’an 710061People’s Republic of China

The development of supramolecular hosts which can efficiently encapsulate photosensitizers to improve the photodynamic efficacy holds great promise for cancer ***,we report two perylene diimide-based metallacages that can form stable host–guest complexes with planar conjugated molecules including polycyclic aromatic hydrocarbons and photosensitizers(hypocrellin A).Such host–guest complexation not only prevents the aggregation of photosensitizers in aqueous environments,but also offers fluorescence resonance energy transfer(FRET)from the metallacage to the photosensitizers to further improve the singlet oxygen generation(Φ_(Δ)=0.66).The complexes are further assembled with amphiphilic polymers,forming nanoparticles with improved stability for anticancer *** in vitro and in vivo studies indicate that the nanoparticles display excellent anticancer activities upon light irradiation,showing great potential for cancer photodynamic *** study provides a straightforward and effective approach for enhancing the photosensitivity of conventional photosensitizers via host–guest complexation-based FRET,which will open a new avenue for host–guest chemistry-based supramolecular theranostics.

关键词： Metallacages Host-guest interactions Fluorescence resonance energy transfer Singlet oxygen Photodynamic therapy