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Integrating machine learning and CALPHAD method for exploring low-modulus near-β-Ti alloys

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Rare Metals 2024年第1期43卷 309-323页

作者： hao Zou Yue-Yan Tian Li-Gang zhang Ren-hao Xue zi-Xuan Deng Ming-Ming Lu Jian-Xin Wang Li-Bin Liu School of Computer Science and Engineering Central South UniversityChangsha 410083China School of Materials Science and Engineering Central South UniversityChangsha 410083China State Key Laboratory of Powder Metallurgy Central South UniversityChangsha 410083China

Traditional theoretical and empirical calculation methods can guide the design of β-and metastable β-alloys for bio-titanium. However, it is still difficult to obtain novel near-β-Ti alloys with low modulus. This study developed a method that combines machine learning with calculation of phase diagrams(CALPHAD) to facilitate the design of near-β-Ti alloys. An elastic modulus database of Ti–Nb–Zr–Mo–Ta–Sn system was constructed first, and then three features(the electron to atom ratio, mean absolute deviation of atom mass, and mean electronegativity) were selected as the key factors of modulus by performing a three-step feature selection. With these features, a highly accurate model was built for predicting the modulus of near-β-Ti alloys. To further ensure the accuracy of modulus prediction, machine learning with the elastic constants calculated was leveraged by CALPHAD database. The root mean square error of the well-trained model can be as low as 6.75 GPa. Guided by the prediction of machine learning and CALPHAD, three novel near-β-Ti alloys with elastic modulus below 50 GPa were successfully designed in this study. The best candidate alloy(Ti–26Nb–4Zr–4Sn–1Mo–Ta) exhibits an ultra-low modulus(36.6 GPa) after cold rolling with a thickness reduction of 20%. Our method can greatly save time and resources in the development of novel Ti alloys, and experimental verifications have demonstrated the reliability of this method.

关键词： Near-β-Ti alloy Machine learning Calculation of phase diagram Low-modulus alloy Feature selection

Risk of cardiovascular death in patients with hepatocellular carcinoma based on the Fine-Gray model

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World Journal of Gastrointestinal Oncology 2024年第3期16卷 844-856页

作者： Yu-Liang zhang zi-Rong Liu Zhi Liu Yi Bai hao Chi Da-Peng Chen Ya-Min zhang zi-Lin Cui First Central Clinical College Tianjin Medical UniversityTianjin 300070China Department of Hepatobiliary Surgery Tianjin First Central HospitalSchool of MedicineNankai UniversityTianjin 300192China

BACKGROUND Hepatocellular carcinoma(HCC)is one of the most common types of cancers worldwide,ranking fifth among men and seventh among women,resulting in more than 7 million deaths *** the development of medical tech-nology,the 5-year survival rate of HCC patients can be increased to 70%.How-ever,HCC patients are often at increased risk of cardiovascular disease(CVD)death due to exposure to potentially cardiotoxic treatments compared with non-HCC ***,CVD and cancer have become major disease burdens ***,further research is needed to lessen the risk of CVD death in HCC patient *** This study was conducted on the basis of the Surveillance,Epidemiology,and End Results database and included HCC patients with a diagnosis period from 2010 to *** independent risk factors were identified using the Fine-Gray model.A nomograph was constructed to predict the CVM in HCC *** nomograph performance was measured using Harrell’s concordance index(C-index),calibration curve,receiver operating characteristic(ROC)curve,and area under the ROC curve(AUC)***,the net benefit was estimated via decision curve analysis(DCA).RESULTS The study included 21545 HCC patients,of whom 619 died of ***(5 cm:2.090(1.543-2.830),P<0.001],surgery(no)[0.376(0.297-0.476),P<0.001],and chemotherapy(none/unknown)[0.578(0.472-0.709),P<0.001]were independent risk factors for CVD death in HCC *** discrimination and calibration of the nomograph were *** C-index values for the training and validation sets were 0.736 and 0.665,*** AUC values of the ROC curves at 2,4,and 6 years were 0.702,0.725,0.740 in the training set and 0.697,0.710,0.744 in the validation set,*** calibration curves showed that the

关键词： Hepatocellular carcinoma Cardiovascular disease deaths Fine-Gray model Risk factor Nomograph Predict

Enhancing force sensing in a squeezed optomechanical system with quantum nondemolition measurement

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Communications in Theoretical Physics 2024年第1期76卷 49-60页

作者： Shi-Lei Chao zi-hao Li Xin-You Lü School of Physics Huazhong University of Science and Technology430074 WuhanChina

A theoretical scheme is proposed to enhance the sensitivity of force sensors with quantum nondemolition measurement(QND)in an optomechanical setup assisted by four-tone optical driving and an optical parametric amplifier(OPA).With the help of special drive,the system can be simplified as the typical type of QND for force sensing,so that the backaction noise can be evaded to surpass the standard quantum ***,the added noise can be suppressed owing to the modified optical susceptibility resulting from the *** introducing two oscillators coupling with two charged bodies respectively,the signal can be enhanced with the nonlinearity caused by Coulomb interaction,while the noise presents an exponential ***,considering the homodyne detection effect,the range of system parameters and frequency bands will be *** present investigation may provide a route toward simultaneously evading backaction noise,reducing the mechanical thermal noise,and enhancing the external signal,which can be an alternative design for sensitive devices.

关键词： force sensing optical parametric amplifier quantum non-demolition measurement optomechanical system

ziF-8 modified by isocyanate as a photocatalytic antibacterial agent

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Rare Metals 2024年第6期43卷 2708-2718页

作者： Yi-Ning zhang Zhen Pei zi-hao Wang Chong-En Wang Fen-Fen Liang Li-Qiao Wei College of Architecture Taiyuan University of TechnologyTaiyuan 030024China Key Laboratory of Interface Science and Engineering in Advanced Materials of Taiyuan University of Technology Ministry of EducationTaiyuan 030024China Department of Materials Science and Engineering Shanxi Institute of TechnologyYangquan 045000China Shanxi-Zheda Institute of Advanced Materials and Chemical Engineering Taiyuan 030000China

Zeolite imidazole skeleton(ziF-8)is a promising option for self-cleaning of building exterior walls due to its large specific surface area,high antibacterial activity and low ***,it suffers from low antibacterial efficiency and yield under visible light *** address the issues,we developed the photocatalytic materials T-ziF-8-TDI(thermally treated-ziF-8-toluene 2,4-diisocyanate)by modifying ziF-8 with thermal oxygen sensitization and chemical *** results show that the yield of T-ziF-8-TDI photocatalytic antibacterial agent is increased to 11.5 times of that of T-ziF-8,while maintaining the crystal structure of T-ziF-8 and thermal stability up to 60℃.Furthermore,T-ziF-8-TDI exhibits extended optical response range to the nearinfrared region,significantly narrowed band gap,improved photogenerated elec tron-hole separation efficiency,reduced recombination rate,and excellent photocatalytic *** the concentration of antibacterial agent is 600 mg·L^(-1),the antibacterial rate of Escherichia coli(***)reaches 99.99%irradiated by visible light for30 min,and when the concentration of antibacterial agent is 200 mg·L^(-1),the antibacterial rate of Staphylococcus aureus(***)reaches 99.99%irradiated by visible light for 25 *** also analyzed the reasons in detail from the aspects of bacterial species and antibacterial mechanism,and proposed the antibacterial mechanism of·O_(2)^(-)and h^(+)as the main active *** findings suggest that T-ziF-8-TDI photocatalytic antibacterial agent has potential for use in self-cleaning of building exterior walls.

关键词： ziF-8 Hot oxygen sensitization Modified by isocyanate Antimicrobial performance Photocatalytic antibacterial mechanism

Enhancing SAEAs with unevaluated solutions:a case study of relation model for expensive optimization

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Science China(Information Sciences) 2024年第2期67卷 41-58页

作者： hao hao Xiaoqun zhang Aimin ZHOU Institute of Natural Sciences Shanghai Jiao Tong University Shanghai Frontiers Science Center of Molecule Intelligent Syntheses School of Computer Science and Technology East China Normal University

Surrogate-assisted evolutionary algorithms(SAEAs) hold significant importance in resolving expensive optimization problems. Extensive efforts have been devoted to improving the efficiency of SAEAs through the development of proficient model-assisted solution selection methods, which, however, first requires generating high-quality solutions. The fundamental paradigm of evaluating a limited number of solutions in each generation within SAEAs reduces the variance of adjacent populations, thereby affecting the quality of offspring solutions. This is a frequently encountered issue yet receives little attention. To address the issue, this paper presents a framework using unevaluated solutions to enhance the efficiency of *** surrogate model is employed to identify high-quality solutions for the direct generation of new solutions without evaluation. To ensure dependable selection, we have introduced two tailored relation models to select the optimal solution and the unevaluated population. A comprehensive experimental analysis is performed on two test suites, which showcases the superiority of the relation model over regression and classification models in the solution selection phase. Furthermore, the surrogate-selected unevaluated solutions with high potential have been shown to enhance the efficiency of the algorithm significantly.

关键词： expensive optimization unevaluated solutions relation model surrogate-assisted evolutionary algorithm

Nonreciprocal generation of Schrodinger cat state induced by topology

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Science China(Physics,Mechanics & Astronomy) 2024年第4期67卷 23-30页

作者： zi-hao Li Li-Li Zheng Ying Wu Xin-You Lü School of Physics and Institute for Quantum Science and Engineering Huazhong University of Science and Technologyand Wuhan Institute of Quantum TechnologyWuhan 430074China Key Laboratory of Optoelectronic Chemical Materials and Devices of Ministry of Education Jianghan UniversityWuhan 430074China

The Schrodinger cat state produced differently in two directions is anticipated to be a critical quantum resource in quantum information *** exploring the interplay between quantum nonreciprocity and topology in a one-dimensional microcavity array,we obtain the Schrodinger cat state(a pure quantum state)in a chosen direction at the edge cavity,whereas a classical state in the other *** nonreciprocal generation of the cat state originates from the topologically protected chiralitymode excitation in the nontrivial phase,but in the trivial phase,the nonreciprocal generation of cat state ***,our proposal is switchable by tuning the parameters so that a topological phase transition ***,the obtained cat state has nonreciprocal high fidelity,nonclassicality,and quantum coherence,which are sufficient to be used in various one-way quantum technologies,e.g.,invisible quantum sensing,noise-tolerant quantum computing,and chiral quantum *** work provides a general approach to control quantum nonreciprocities with the topological effect,which substantially broadens the fields of nonreciprocal photonics and topological physics.

关键词： Schr?dinger cat state nonreciprocity topology

Pairs of thiol-substituted 1,2,4-triazole-based isomeric covalent inhibitors with tunable reactivity and selectivity

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Chinese Chemical Letters 2024年第7期35卷 329-335页

作者： Shiqi Xu zi Ye Shuang Shang Fengge Wang Huan zhang Lianguo Chen hao Lin Chen Chen Fang Hua Chong-Jing zhang State Key Laboratory of Bioactive Substance and Function of Natural Medicines Beijing Key Laboratory of Active Substance Discovery and Druggability EvaluationInstitute of Materia MedicaChinese Academy of Medical Sciences and Peking Union Medical CollegeBeijing 100050China State Key Laboratory of Bioactive Substance and Function of Natural Medicines Beijing Key Laboratory of New Drug Mechanisms and Pharmacological Evaluation Study(BZ0150)Institute of Materia MedicaPeking Union Medical College and Chinese Academy of Medical SciencesBeijing 100050China The First Affiliated Hospital of Wenzhou Medical University Wenzhou 325000China

Covalent bioactive compounds are successfully used in clinic and attracted intense research efforts in the fundamental study as well as drug *** advantageous effects of covalent compounds compared with non-covalent ones are highly dependent on electrophilic ***,electrophilic warheads with tunable reactivity and selectivity are highly demanded in fields of medicinal chemistry and chemical ***,we report a novel electrophilic warhead,chloromethyl group activated by thiol-substituted 1,2,***,a pair of regioisomers could be simultaneously occurred in the step of alkylation during the synthesis of this unique *** is a rare example that the alkylation could simultaneously generate these two separable regioisomers of 1,2,4-triazole at the nitrogen or sulfur *** covalent-working mechanism of this new warhead is confirmed by various chemoproteomics experiments including target identification and binding site ***,the reactivity and selectivity of this new electrophilic warhead could be efficiently tuned by virtue of stereo ***,one pair of regioisomers(19S and 19X)induced distinct modes of cell *** 19S could induce apoptosis of colon cancer cells while 19X could induce both apoptosis and ***,this study provides pairs of novel electrophilic warheads that could be useful not only in supporting the design of covalent compounds for drug discovery but also in providing chemical probes for the fundamental biological study.

关键词： Electrophilic warhead Covalent inhibitor 1 2 4-Triazole Chemical proteomics GSTO1

The SLEGS beamline of SSRF

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Nuclear Science and Techniques 2024年第7期35卷 20-30页

作者： Long-Xiang Liu Hong-Wei Wang Gong-Tao Fan Hang-Hua Xu Yue zhang zi-Rui hao Ai-Guo Li Shanghai Advanced Research Institute Chinese Academy of SciencesShanghai201210China

The Shanghai Laser Electron Gamma Source(SLEGS,located in BL03SSID)beamline at the Shanghai Synchrotron Radiation Facility(SSRF)is a Laser Compton Scattering(LCS)gamma source used for the investigation of nuclear structure,which is in extensive demand in fields such as nulear astrophysics;nulear cdluster structure,polarization physics;and nulear energy The beamline is based on the inverse Compton scattering of 10640 nm photons on 3.5 GeV electrons and a gamma source with va riable energy by changing the scattering angle frorm 20°to 160°.γrays of 0.25-21.1 MeV can be extracted by the scheme consisting of the interaction chamber,coarse collinator,fine collimator,and *** maximum photon flux for 1800 is approximately 10^(7)photons/s at the target at 21.7 MeV,with a 3-mm-diameter *** beamline was equipped with four types of spectrometers for experiments in(Y,Y'),(7,n),(Y,D),and(7,0).At present,Nuclear Resonance Fluorescence(NRF)spectrometry,Flat-Efficiency neutron Detector(FED)spectrometry,neutron Time-OF Flight(TOF)spectrometry,and Light-Charged Particle(LCP)spectrormetry methods have been developed.

关键词： Shanghai Synchrotron Radiation Facility SLEGS Nuclear astrophysics Nuclear structure

Modulation of d-orbital to realize enriched electronic cobalt sites in cobalt sulfide for enhanced hydrogen evolution in electrocatalytic water/seawater splitting

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Rare Metals 2024年第2期43卷 511-521页

作者： Jian-Peng Sun Yu Zheng zi-Sheng zhang Xiang-Chao Meng zi-Zhen Li Key Laboratory of Marine Chemistry Theory and Technology(Ministry of Education) College of Chemistry and Chemical EngineeringOcean University of ChinaQingdao266100China Shanxi Institute of Energy Taiyuan030600China Department of Chemical and Biological Engineering Faculty of EngineeringUniversity of OttawaOttawaONK1N6 N5Canada

Herein,a novel single-atomic Pt doping and interface-rich CoS/Co(OH)_(2)(Pt-CoS/Co(OH)_(2)/C)electrocatalyst has been successfully *** from precise regulation of d-orbital electronic structure modulation on Co site,Pt-CoS/Co(OH)_(2)/C exhibited remarkable HER activity and high stability for hydrogen evolution in splitting both water(73 mV@10 mA·cm^(−2)) and seawater(87 mV@10 mA·cm^(−2)).Notably,atomic Pt doping was introduced into CoS/Co(OH)_(2),which could produce local unbalanced Coulombic force and significantly increased the number of S vacancies,and then expose abundant Co ***,Co(OH)_(2) in Pt-CoS/Co(OH)_(2)/C could act as the adsorption sites for H_(2)O in hydrogen evolution reaction *** functional theory results also proved that atomic Pt doping,S vacancies and Co(OH)_(2) coupling could result in the formation of enriched electronic Co sites and optimize d_(z2) orbital electronic structure,and then realize the depth upward shift of d-band center and enhance the adsorption of H*on Co sites.

关键词： Electrocatalysts Hydrogen evolution reaction Pt-CoS/Co(OH)_(2) d-band center Electronic structure Water/seawater electrolysis