检索结果-南通市图书馆

A universal strategy of multi-objective active learning to accelerate the discovery of organic electrode molecules

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

science China Chemistry 2024年第11期67卷 3681-3687页

作者： Jiayi Du Jun Guo Wei Liu Ziwei Li Gang Huang Xinbo Zhang State Key Laboratory of Rare Earth Resource Utilization Changchun Institute of Applied Chemistry Chinese Academy of Sciences school of applied Chemistry and Engineering University of Science and Technology of China school of Materials science and Engineering Changchun University of Science and Technology

Organic electrode molecules hold significant potential as the next generation of cathode materials for Li-ion batteries. In this study, we have introduced a multi-objective active learning framework that leverages Bayesian optimization and non-dominated sorting genetic algorithms-Ⅱ. This framework enables the selection of organic molecules characterized by high theoretical energy density and low gap(LUMO-HOMO)(LUMO, lowest unoccupied molecular orbital; HOMO, highest occupied molecular orbital). Remarkably, after only two cycles of active learning, the determination of coefficient can reach 0.962 for theoretical energy density and 0.920 for the gap with a modest dataset of 300 molecules, showcasing superior predictive capabilities. The 2,3,5,6-tetrafluorocyclohexa-2,5-diene-1,4-dione, selected by non-dominated sorting genetic algorithms-Ⅱ, has been successfully applied to Li-ion batteries as cathode materials, demonstrating a high capacity of 288 m Ah g-1and a long cycle life of 1,000 cycles. This outcome underscores the high reliability of our framework. Furthermore, we have also validated the universality and transferability of our framework by applying it to two additional databases, the QM9 and OMEAD. When the training dataset of the model includes at least 500 molecules, the determination of coefficient essentially reaches approximately0.900 for four targets: gap, reduction potential, LUMO, and HOMO. Therefore, the universal framework in our work provides innovative insights applicable to other domains to expedite the screening process for target materials.

关键词： organic electrode molecules Li-ion batteries active learning multi-objective Bayesian optimization

Bald Eagle Search Optimization Algorithm Combined with Spherical Random Shrinkage Mechanism and Its Application

在线全文

同方期刊数据库

学校读者我要写书评

暂无评论

Journal of Bionic Engineering 2024年第1期21卷 572-605页

作者： Wenyan Guo Zhuolin Hou Fang Dai Xiaoxia Wang Yufan Qiang Department of applied Mathematics School of ScienceXi'an University of TechnologyXian 710054ShaanxiChina

Over the last two decades,stochastic optimization algorithms have proved to be a very promising approach to solving a variety of complex optimization *** eagle search optimization(BES)as a new stochastic optimization algorithm with fast convergence speed has the ability of prominent optimization and the defect of collapsing in the local *** avoid BES collapse at local optima,inspired by the fact that the volume of the sphere is the largest when the surface area is certain,an improved bald eagle search optimization algorithm(INMBES)integrating the random shrinkage mechanism of the sphere is ***,the INMBES embeds spherical coordinates to design a more accurate parameter update method to modify the coverage and dispersion of the ***,the population splits into elite and non-elite groups and the Bernoulli chaos is applied to elite group to tap around potential solutions of the *** non-elite group is redistributed again and the Nelder-Mead simplex strategy is applied to each group to accelerate the evolution of the worst individual and the convergence process of the *** results of Friedman and Wilcoxon rank sum tests of CEC2017 in 10,30,50,and 100 dimensions numerical optimization confirm that the INMBES has superior performance in convergence accuracy and avoiding falling into local optimization compared with other potential improved algorithms but inferior to the champion algorithm and ranking *** three engineering constraint optimization problems and 26 real world problems and the problem of extracting the best feature subset by encapsulated feature selection method verify that the INMBES’s performance ranks first and has achieved satisfactory accuracy in solving practical problems.

关键词： Bald eagle search optimization algorithm Spherical coordinates Chaotic variation Simplex method Encapsulated feature selection

Introducing urea into tirapazamine derivatives to enhance anticancer therapy

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

National science Review 2024年第4期11卷 245-253页

作者： Yajun Xu Jianlin Lv Chaoying Kong Ya Liu Kun Wang Zhaohui Tang Xuesi Chen Key Laboratory of Polymer Ecomaterials Changchun Institute of Applied ChemistryChinese Academy of Sciences school of applied Chemistry and Engineering University of Science and Technology of China

Tirapazamine（TPZ） has been approved for multiple clinical trials relying on its excellent anticancer ***,as a typical hypoxia-activated prodrug（HAP）,TPZ did not exhibit survival advantages in Phase Ⅲ clinical trials when used in combination therapy due to the insufficient hypoxia levels in patients' *** this study,to improve the therapeutic effects of TPZ,we first introduced urea to synthesize a series of urea-containing derivatives of *** urea-containing TPZ derivatives showed increased hypoxic cytotoxicity（9.51-30.85-fold） compared with TPZ,while maintaining hypoxic ***,one of these derivatives,showed 20-fold higher cytotoxicity than TPZ while maintaining a similar hypoxic cytotoxicity *** highly efficiently deliver TPZP to the tumors and reduce its side effects on healthy tissues,we further prepared TPZP into a nanodrug with fibrin-targeting ability:***4-NPs,a vascular disrupting agent,was used to increase the fibrin level within tumors and exacerbate tumor *** being combined with CA4-NPs,FT11-TPZP-NPs can accumulate in the hypoxia-aggravated tumors and activate sufficiently to kill tumor *** a single-dose treatment,FT11-TPZP-NPs+CA4-NPs showed a high inhibition rate of 98.1% against CT26 tumor models with an initial volume of ～480 mm3and four out of six tumors were completely eliminated;it thereby exerted a significant antitumor *** study provides a new strategy for improving the therapeutic effect of TPZ and other HAPs in anticancer therapy.

关键词： tirapazamine vascular disrupting agent hypoxia-activated prodrug combretastatin A4 urea

Highly elastic 2D covalent organic framework films of interwoven single crystals

在线全文

同方期刊数据库

学校读者我要写书评

暂无评论

National science Review 2024年第7期11卷 71-72页

作者： Tongwen Xu Key Laboratory of Precision and Intelligent Chemistry Department of Applied ChemistrySchool of Chemistry and Materials ScienceUniversity of Science and Technology of China

Two-dimensional(2D) materials feature angstrom-scale pores and tunable pore chemistry, demonstrating great potential for applications including flexible electronics and *** ion/molecule transport in the sub-nanometer-sized pore confinement often reveals phenomena not seen in bulk materials [1]. Yet, the practical application of 2D materials is hindered by their poor mechanical properties.

关键词：

An inulin-type fructan CP-A from Codonopsis pilosula attenuates experimental colitis in mice by promoting autophagy-mediated inactivation of NLRP3 inflammasome

在线全文

同方期刊数据库

学校读者我要写书评

暂无评论

Chinese Journal of Natural Medicines 2024年第3期22卷 249-264页

作者： ZHOU Jiangtao WANG Jun WANG Jiajing LI Deyun HOU Jing LI Jiankuan BAI Yun’e GAO Jianping school of Pharmaceutical science Shanxi Medical UniversityJinzhong 030600China

Inulin-type fructan CP-A,a predominant polysaccharide in Codonopsis pilosula,demonstrates regulatory effects on immune activity and *** efficacy of CP-A in treating ulcerative colitis(UC)is,however,not *** study employed an in vitro lipopolysaccharide(LPS)-induced colonic epithelial cell model(NCM460)and an in vivo dextran sulfate sodium(DSS)-induced colitis mouse model to explore CP-A’s protective effects against experimental colitis and its underlying *** monitored the clinical symptoms in mice using various parameters:body weight,disease activity index(DAI),colon length,spleen weight,and histopathological ***,molecular markers were assessed through enzyme-linked immunosorbent assay(ELISA),quantitative real-time polymerase chain reaction(qRT-PCR),immunofluorescence(IF),immunohistochemistry(IHC),and Western blotting *** showed that CP-A significantly reduced reactive oxygen species(ROS),tumor necrosis factor-alpha(TNF-α),and interleukins(IL-6,IL-1β,IL-18)in LPS-induced cells while increasing IL-4 and IL-10 levels and enhancing the expression of Claudin-1,ZO-1,and occludin proteins in NCM460 ***,in vivo findings revealed that CPA administration markedly improved DAI,reduced colon shortening,and decreased the production of myeloperoxidase(MPO),malondialdehyde(MDA),ROS,IL-1β,IL-18,and NOD-like receptor protein 3(NLRP3)inflammasome-associated genes/proteins in UC ***-A treatment also elevated glutathione(GSH)and superoxide dismutase(SOD)levels,stimulated autophagy(LC3B,P62,Beclin-1,and ATG5),and reinforced Claudin-1 and ZO-1 expression,thereby aiding in intestinal epithelial barrier repair in colitis ***,the inhibition of autophagy via chloroquine(CQ)diminished CP-A’s protective impact against colitis in *** findings elucidate that CP-A’s therapeutic effect on experimental colitis possibly involves mitigating intestinal inflammation through autophagymediated N

关键词： Inulin-type fructan CP-A Codonopsis pilosula Ulcerative colitis NLRP3 inflammasome Autophagy

维普期刊数据库

Triphenylphosphine-Assisted Exsolution Engineering on Ruddlesden-Popper Perovskites for Promoting Oxygen Evolution

在线全文

学校读者我要写书评

暂无评论

Energy & Environmental Materials 2024年第4期7卷 433-441页

作者： Juan Bai Jing Shang Jun Mei Dongchen Qi Ting Liao Ziqi Sun school of Chemistry and Physics Queensland University of Technology Centre for Materials science Queensland University of Technology school of Materials science and Engineering Shaanxi University of Science and Technology school of Mechanical medical and Process Engineering Queensland University of Technology

Metal exsolution engineering has been regarded as a promising strategy for activating intrinsically inert perovskite oxide catalysts toward efficient oxygen evolution *** metal exsolution processes on perovskites are often achieved by using the reducing hydrogen gas; however,this is not effective for the relatively stable phase,such as Ruddlesden-Popper perovskite oxides.

关键词： exsolution oxygen evolution perovskite reconstruction Ruddlesden–Popper

SOX17-mediated immune evasion in early colorectal cancer:From pre-malignant adaptation to tumor progression

在线全文

同方期刊数据库

学校读者我要写书评

暂无评论

Acta Pharmaceutica Sinica B 2024年第8期14卷 3780-3782页

作者： Yanfeng Gao Yanping Wang Jinsong Zhao Yujun Song school of medical Imaging Wannan Medical CollegeWuhu 241002China College of Engineering and applied sciences State Key Laboratory of Analytical Chemistry for Life ScienceNanjing UniversityNanjing 210023China

One of the hallmarks of cancer is its inherently immunosuppressive microenvironment,which strategically manipulates surrounding immune cells,signaling molecules,and structural components to shield cancer cells from immune attacks and foster tumor *** tumor microenvironment is characterized by the presence of immunosuppressive entities such as tumor-associated macrophages,T cells,tumor-associated neutrophils,and myeloid-derived suppressor cells(MDSCs),as well as metabolic alterations like hypoxia2 and elevated lactate levels3.

关键词： Immune escape Tumor microenvironment Immunotherapy Immunosuppressive tumor microenvironment Transcription factor CD8^(+)T cell infiltration AKP organoids CRISPReCas9 genome editing

Multi-objective global optimization approach predicted quasi-layered ternary TiOS crystals with promising photocatalytic properties

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Chinese Physics B 2024年第8期33卷 447-454页

作者：向依婕高思妍王春雷方海平段香梅郑益峰张越宇 Shanghai Institute of applied Physics Chinese Academy of Sciences University of Chinese Academy of sciences school of Materials science and Engineering East China University of Science and Technology College of science Shanghai University school of Physics East China University of Science and Technology school of Physical science and Technology Ningbo University Wenzhou Institute University of Chinese Academy of Sciences (UCAS)

Titanium dioxide（TiO2） has attracted considerable research attentions for its promising applications in solar cells and photocatalytic ***,the intrinsic challenge lies in the relatively low energy conversion efficiency of TiO2,primarily attributed to the substantial band gaps（exceeding 3.0 eV） associated with its rutile and anatase *** multi-objective global optimization,we have identified two quasi-layered ternary Ti-O-S crystals,composed of titanium,oxygen,and *** calculations of formation energy,phonon dispersions,and thermal stability confirm the chemical,dynamical and thermal stability of these newly discovered *** the state-of-art hybrid density functional approach and many-body perturbation theory（quasiparticle GW approach and Bethe-Salpeter equation）,we calculate the optical properties of both the TiOS ***,both phases show favorable photocatalytic characteristics,featuring band gaps suitable for visible optical absorption and appropriate band alignments with water for effective charge carrier ***,ternary compound TiOS holds the potential for achieving high-efficiency photochemical conversion,showing our multi-objective global optimization provides a new approach for novel environmental and energy materials design with multicomponent compounds.

关键词： first principles calculations multi-objective global optimization photocatalysis

Preparation of Chemically Recyclable Poly(ether-alt-ester) by the Ring Opening Polymerization of Cyclic Monomers Synthesized by Coupling Glycolide and Epoxides

在线全文

同方期刊数据库

学校读者我要写书评

暂无评论

Chinese Journal of Polymer science 2024年第2期42卷 168-175,I0006页

作者： Feng Ren Zhuang-Zhuang Liang Ming-Xin Niu Chen-Yang Hu Xuan Pang Key Laboratory of Polymer Ecomaterials Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchun130022China school of applied Chemistry and Engineering University of Science and Technology of ChinaHefei230026China

Polyester and polyether are two key oxygenated polymers, and completely alternative sequence of poly(ester-alt-ether) could efficiently combine the advantages(including flexibility, degradability, etc.) of both segments. Currently, despite their copolymers could be synthesized from one-pot mixture of cyclic esters and epoxides, perfectly alternative microstructure is very challenging to realize and typically restricted to certain monomer pairs. Moving forward, synthesizing poly(ester-alt-ether) from commercially available and largescale monomers would be a significant advance. For example, successfully commercialized poly(glycolic acid)(PGA), which is not easily soluble in polymers due to its high crystallinity and is brittle and difficult to control the degradation cycle, would encounter a new paradigm if engineered into poly(ester-altether). In this work, starting from the design of monomer with hybrid structures, we successfully synthesized a series of 1,4-dioxan-2-one containing different substituents based on glycolide(GA) and epoxides using commercially available Salen-Cr(III) and PPNCl catalytic *** new monomers underwent ring-opening polymerization(ROP) to form a series of poly(ester-alt-ether) with perfectly alternating glycolic acid and propylene glycol repeat units under catalytic system of thiourea/base. The poly(ester-alt-ether) have significantly lower glass-transition temperature than PGA. Additionally, the poly(ester-alt-ether) can be chemically recovered to monomer using Sn(Oct)2 or 1,8-diazabicyclo[5.4.0]undecane-7-ene(DBU) as a catalyst in solution, thus establishing a closed-loop life cycle. From monomers derived from GA and epoxides, this work furnishes a novel strategy for the synthesis of poly(ester-alt-ether) with chemical recyclability.

关键词： Polyester Polyether Alternative copolymer Ring-opening polymerization

维普期刊数据库