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Specialising neural network potentials for accurate properties and application to the mechanical response of titanium

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npj Computational Materials 2021年第1期7卷 1908-1918页

作者： tongqi Wen rui Wang Lingyu Zhu Linfeng Zhang Han Wang David J.Srolovitz Zhaoxuan Wu Department of Materials Science and Engineering City University of Hong KongKowloonHong KongSARChina Hong Kong Institute for Advanced Study City University of Hong KongKowloonHong KongSARChina Beijing Institute of Big Data Research BeijingChina Laboratory of Computational Physics Institute of Applied Physics and Computational MathematicsBeijingChina Department of Mechanical Engineering The University of Hong KongHong KongSARChina International Digital Economy Academy(IDEA) ShenzhenChina

Large scale atomistic simulations provide direct access to important materials phenomena not easily accessible to experiments or quantum mechanics-based calculation *** and efficient interatomic potentials are the key enabler,but their development remains a challenge for complex materials and/or complex *** learning potentials,such as the Deep Potential(DP)approach,provide robust means to produce general purpose interatomic ***,we provide a methodology for specialising machine learning potentials for high fidelity simulations of complex phenomena,where general potentials do not *** an example,we specialise a general purpose DP method to describe the mechanical response of two allotropes of titanium(in addition to other defect,thermodynamic and structural properties).the resulting DP correctly captures the structures,energies,elastic constants andγ-lines of ti in both the HCP and BCC structures,as well as properties such as dislocation core structures,vacancy formation energies,phase transition temperatures,and thermal *** DP thus enables direct atomistic modelling of plastic and fracture behaviour of *** approach to specialising DP interatomic potential,DPspecX,for accurate reproduction of properties of interest“X”,is general and extensible to other systems and properties.

关键词： titanium enable neural

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Redshift drift constraints on f（t） gravity

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frontiers of physics 2015年第5期10卷 1-6页

作者： Jia-Jia Geng rui-Yun Guo Dong-Ze He Jing-fei Zhang Xin Zhang Department of Physics College of Sciences Northeastern University Shenyang 110004 China Center for High Energy Physics Peking University Beijing 100080 China

We explore the impact of the Sandage-Loeb （SL） test on the precision of cosmological constraints for f（t） gravity theories. the SL test is an important supplement to current cosmological observations because it measures the redshift drift in the Lyman-α forest in the spectra of distant quasars, covering the ＂redshift desert＂ of 2 ≤ z ≤ 5. to avoid data inconsistency, we use the best-fit models based on current combined observational data as fiducial models to simulate 30 mock SL test data. We quantify the impact of these SL test data on parameter estimation for f（t） gravity theories. two typical f（t） models are considered, the power-law model f（t）pL and the exponential-form model f（t）Exp. the results show that the SL test can effectively break the existing strong degeneracy between the present-day matter density Ωm and the Hubble constant Ho in other cosmological observations. for the considered f（t） models, a 30-year observation of the SL test can improve the constraint precision of Ωm and H0 enormously but cannot effectively improve the constraint precision of the model parameters.

关键词： redshift drift cosmological constraints dark energy modified gravity f(t) gravity

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Synthesis and Crystal Structure of 7-Nitro-5-sulfo-napthalene-1,4-dicarboxylate Acid

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Chinese Journal of Structural Chemistry 2006年第7期25卷 849-853页

作者： WU rui-feng ZHANG tong-Lai QIAO Xiao-Jing ZHANG Jian-Guo YANG Li YU Wei State Key Laboratory of Explosion Science and technology Beijing Institute of Technology Beijing 100081 China College of Chemical Engineering Inner Mongolia University of Technology Hohhot 010051 China

the title compound （C12H15NO13S, Mr = 413.31） was synthesized by the nitration of napthalene-1,4-dicarboxylate acid in mixed nitric and sulfuric acids. It crystallizes in monoclinic, space group P2 1/c with a = 8.100（1）, b = 24.369（3）, c = 8.634（1） A, β = 105.380（2）°, V = 1643.1（4） A^3, Z = 4, Dc = 1.671 g/cm^3, f（000） = 856, μ（MoKa） = 0.273 mm^- 1, t = 294（2） K, the final R = 0.0400 and wR = 0.1021 for 2866 observed reflections with I 〉 2σ（I）. In this crystal there exist a number of H-bonds which link the molecules to form a three-dimensional infinite network structure. the thermal decomposition of the title compound was investigated by using tG-DtG and DSC techniques.

关键词： 7-nitro-5-sulfo-napthalene-1,4-dicarboxylate acid crystal structure thermal analysis

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Exosomal glypican-1 is elevated in pancreatic cancer precursors and can signal genetic predisposition in the absence of endoscopic ultrasound abnormalities

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World Journal of Gastroenterology 2022年第31期28卷 4310-4327页

作者： Pedro Moutinho-Ribeiro Ines A Batista Sofia t Quintas Bárbara Adem Marco Silva rui Morais Armando Peixoto Rosa Coelho Pedro Costa-Moreira Renato Medas Susana Lopes filipe Vilas-Boas Manuela Baptista Diogo Dias-Silva Ana L Esteves filipa Martins Joanne Lopes Helena Barroca fátima Carneiro Guilherme Macedo Sonia A Melo Serviço de Gastrenterologia Centro Hospitalar Universitário de Sao JoaoPorto 4200Portugal faculty of Medicine University of PortoPorto 4200Portugal Instituto de Investigacao e Inovacao em Saúde(i3S) Universidade do PortoPorto 4200Portugal IPAtIMUP-Institute of Molecular Pathology and Immunology University of PortoPorto 4200Portugal Instituto de Ciencias Biomédicas Abel Salazar(ICBAS) University of PortoPorto 4050Portugal Servico de Cirurgia Geral Centro Hospitalar Universitário de Sao JoaoPorto 4200Portugal Unidade de Saúde familiar Serpa Pinto ACeS Porto OcidentalPorto 4250Portugal Serviço de Anatomia Patológica Centro Hospitalar Universitário de Sao JoaoPorto 4200Portugal

BACKGROUND Individuals within specific risk groups for pancreatic ductal adenocarcinoma(PDAC)[mucinous cystic lesions(MCLs),hereditary risk(HR),and new-late onset diabetes mellitus(NLOD)]represent an opportunity for early cancer *** ultrasound(EUS)is a premium image modality for PDAC screening and precursor lesion *** no specific biomarker is currently clinically available for this purpose,glypican-1(GPC1)is overexpressed in the circulating exosomes(crExos)of patients with PDAC compared with healthy subjects or those harboring benign pancreatic *** to evaluate the capacity of GPC1+crExos to identify individuals at higher risk within these specific groups,all characterized by *** this cross-sectional study with a prospective unicentric cohort included 88 subjects:40 patients with MCL,20 individuals with HR,and 20 patients with NLOD.A control group(CG)was submitted to EUS for other reasons than pancreatic pathology,with normal pancreas and absence of hereditary risk factors(n=8).the inclusion period was between October 2016 and January 2019,and the study was approved by the Ethics Committee of Centro Hospitalar Universitário de São João,Porto,*** patients provided written informed *** and blood tests for quantification of GPC1+crExos by flow cytometry and carbohydrate antigen 19-9(CA 19-9)levels by ELISA were performed in all ***-guided tissue acquisition was done whenever *** statistical analysis,SPSS®27.0(IBM Corp.,Armonk,NY,United States)version was *** graphs were created using GraphPad Prism 7.00(GraphPad Software,San Diego,CA,United States).RESULtS Half of MCLs harbored worrisome features(Wf)or high-risk stigmata(HRS).Pancreatic abnormalities were detected by EUS in 10.0%and 35.0%in HR and NLOD individuals,respectively,all considered non-malignant and“harmless.”Median levels of GPC1+crExos were statistically different:MCL[99.4%,interquartile range(IQR):94.9%-99.8%],HR(8

关键词： Glypican-1 Circulating exosomes Endoscopic ultrasound Pancreatic cancer risk groups Pancreatic cancer precursor lesions Genetic predisposition

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Enhanced piezoelectric properties and depolarization temperature in textured(Bi_(0.5)Na_(0.5))tiO_(3)-based ceramics via homoepitaxial templated grain growth

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Journal of Materials Science & technology 2024年第9期176卷 91-98页

作者： Yaqing Ma Linjing Liu Hang Xie Zerui Zhang Qiangwei Kou rui Lv Bin Yang Yunfei Chang fei Li functional Materials and Acousto-Optic Instruments Institute School of Instrumentation Science and EngineeringHarbin Institute of TechnologyHarbin 150080China Electronic Materials Research Laboratory(Key Lab of Education Ministry) State Key Laboratory for Mechanical Behavior of Materials and School of Electronic Science and EngineeringXi’an Jiaotong UniversityXi’an 710049China

Enhanced piezoelectric response was usually achieved in(Bi_(0.5) Na_(0.5))tiO_(3)(BNt)-based ceramics with sacrifice of depolarization temperature t_(d),seriously limiting their usage range in electromechanical *** this work,we propose to explore piezoelectric anisotropy and domain engineering in compositionµstructure-controlled textured ceramics to resolve this issue.[001]c-textured 0.94(Bi_(0.5) Na_(0.5))tiO_(3)–0.06BatiO_(3)(0.94BNt-0.06Bt)ceramics with Lotgering factor f_(001)-91% were fabricated through homoepitaxial templated grain growth(tGG)via using 0.94BNt-0.06Bt microplatelet *** textured samples exhibited more ordered domains with facilitated domain switching behavior,being consistent with saturated high polarization achieved at lower electric *** f_(001) to above 60%enables rapid enhancement of piezoelectric ***,compared to non-textured counterpart,the maximally textured ceramics exhibited-236%enhanced piezoelectric coefficient(d_(33)-302 pC/N)and-280% enhanced piezoelectric voltage coefficient(g_(33)-49.8×10^(−3)Vm/N),together with slightly increased depolarization temperature(t_(d)-106℃).Moreover,those values are approaching or even higher than the single-crystal *** work not only provides important guidelines for design and synthesis of novel textured ceramics with improved comprehensive electrical properties,but also can expand application fields of BNt-based ceramics.

关键词： Lead-free ceramics templated grain growth Piezoelectric coefficient Depolarization temperature Domain dynamics

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Synthesis, Crystal Structure and thermal Property of Dimethyl Phenanthrene-9,10-dicarboxylate

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Chinese Journal of Structural Chemistry 2020年第5期39卷 908-912页

作者： LUO Zai-Gang LIU Qian-Nan LI rui XU Xue-Mei College of Chemical Engineering Anhui University of Science and TechnologyHuainan 232001China

the target compound(C18H14O4)was synthesized and structurally determined by single-crystal X-ray *** crystal is of monoclinic system,space group P21/n with a=7.9383(6),b=19.5083(13),c=9.4189(7)?,β=98.981(2)°,C18H14O4,Mr=294.29,Dc=1.357 g/cm^3,V=1440.75(18)?3,Z=4,f(000)=616,μ(MoKa)=0.096 mm-1,t=293(2)K,3320 independent reflections with 1845 observed ones(I>2σ(I)),R=0.0529 and wR=0.1082 with GOf=1.015(R=0.1202 and wR=0.1278 for all data).the phenanthrene skeleton is *** overall crystal packing revealed that it has reverse staggered parallel and stratified *** a one-dimensional interaction model was formed by two kinds ofπ-πinteractions between the two adjacent molecules at upper and lower *** decomposition mechanism of compound 3 is complex.

关键词： phenanthrene synthesis crystal structure thermal property

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Characterization of Interaction Between Raltitrexed and Bovine Serum Albumin by Optical Spectroscopic techniques

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Chemical Research in Chinese Universities 2012年第6期28卷 963-970页

作者： ZHANG Jia-xing YIN Zong-ning WU Wei WANG Zhong-xia HE rui WU Zhao-xu Key Laboratory of Drug targeting and Novel Drug Delivery Systems West China School of Pharmacy Sichuan University Chengdu 610041 P. R. China School of Pharmacy Fudan University Shanghai 201203 P. R. China

the interaction of raltitrexed（RtX） with bovine serum albumin（BSA） was investigated by steady state/lifetime fluorescence spectroscopy and circular dichroism（CD） spectroscopy under the simulative physiological *** results of fluorescence titration reveal that RtX could strongly quench the intrinsic fluorescence of BSA via a static quenching *** obtained binding constant K A of RtX with BSA was 478630 and 44259 L/mol at 298 and 310 K,*** to van＇t Hoff equation,the thermodynamic parameters ΔH,ΔG and ΔS were calculated,indicating that hydrophobic forces were the predominant intermolecular forces in stabilizing the *** binding process was a spontaneous process,in which Gibbs free energy change was *** to f rster＇s non-radioactive energy transfer theory,the distance r between donor（BSA） and acceptor（RtX） was 3.82 nm,suggesting that the energy transfer from BSA to RtX occurred with high *** experiment and the number of binding sites calculation confirmed that RtX could bind to the site-I of ***,the effects of pH and some metal ions on the interaction of RtX with BSA were also *** results of synchronous fluorescence and CD spectra show that the RtX-BSA binding induced conformational changes in BSA.

关键词： Raltitrexed(RtX) Bovine serum albumin(BSA) fluorescence quenching fluorescence lifetime Circular dichroism(CD) spectroscopy

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Specific shRNA targeting of fAK influenced collagen metabolism in rat hepatic stellate cells

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World Journal of Gastroenterology 2010年第32期16卷 4100-4106页

作者： Zhi-Na Dun Xiao-Lan Zhang Jun-Yan An Li-Bo Zheng Robert Barrett Shu-rui Xie Department of Gastroenterology the Second Hospital of Hebei Medical University Hebei Key Laboratory of Gastroenterology Hebei Institute of Gastroenterology Shijiazhuang Hebei Province China Inflammatory Bowel Disease Center and Immunobiology Research Institute Cedars-Sinai Medical Center Los Angeles CA 90048 United States

AIM:to investigate the effects and mechanism of disruption of focal adhesion kinase(fAK) expression on collagen metabolism in rat hepatic stellate cells(HSC).MEtHODS:the plasmids expressing fAK short hairpin RNA(shRNA) were transfected into HSC-t6 cells,and the level of fAK expression was determined by both real-time quantitative polymerase chain reaction(QPCR) and Western blotting *** production of type collagen and type collagen in fAK-disrupted cells was analyzed by real-time *** level of collagen metabolism proteins,including matrix metalloproteinases-13(MMP-13) and tissue inhibitors of metalloproteinases-1(tIMP-1) was also determined by both real-time Q-PCR and Western blotting ***:the transfection of fAK shRNA plasmids into HSC resulted in disrupted fAK *** with the HK group,the levels of type collagen and type collagen mRNA transcripts in fAK shRNA plas-mid group were signif icantly decreased(0.69 ± 0.03 vs 1.96 ± 0.15,P = 0.000;0.59 ± 0.07 vs 1.62 ± 0.12,P = 0.020).the production of tIMP-1 in this cell type was also signif icantly reduced at both mRNA and protein levels(0.49 ± 0.02 vs 1.72 ± 0.10,P = 0.005;0.76 ± 0.08 vs 2.31 ± 0.24,P = 0.000).However,the expression of MMP-13 mRNA could be significantly up-regulated by the transfection of fAK shRNA plasmids into HSC(1.74 ± 0.20 vs 1.09 ± 0.09,P = 0.000).CONCLUSION:these data support the hypothesis that shRNA-mediated disruption of fAK expression could attenuate extracellular matrix(ECM) synthesis and promote ECM degradation,making fAK a potential target for novel anti-f ibrosis therapies.

关键词： focal adhesion kinase Hepatic stellate cells Matrix metalloproteinases RNA interference type collagen tissue inhibitors of metallo-proteinases

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Antiviral treatment of hepatitis B virus-transgenic mice by a marine organism, Styela plicata

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World Journal of Gastroenterology 2006年第25期12卷 4038-4043页

作者： rui Wang Zhen-Lan Du Wen-Jun Duan Xin Zhang fan-Lin Zeng Xin-Xiang Wan Research Center for Pharmaceutics Southern Medical University Guangzhou 510315 Guangdong Province China Hematopoietic Stem Cell transplantation 307 Hospital Academy of Military Medical Sciences Beijing 100039 China

AIM： to evaluate the antiviral effect of the effective ingredient of Styela plicata in a murine model of hepatitis B virus carrier. MEtHODS： HBV-transgenic mice were divided into 3 groups （control group, lamivudine treatment group and the effective ingredient of Styela plicata treatment group） and assigned to receive normal diet, lamivudine or the effective ingredient of Styela plicata for consecutive weeks. Serum hepatitis B surface antigen was detected by enzyme-linked immunosorbent assay （ELISA） method. Serum HBV DNA was detected by real-time polymerase chain reaction （Rt-PCR）. Serum t helper （h） 1 cytokine interleukin （IL）-2 and th2 cytokine IL-6 were detected by the quantitative sandwich enzyme immunoassay technique. Another group of HBV-transgenic mice was assigned to receive the effective ingredient of Styela plicata for consecutive weeks. the histology of liver tissue was evaluated before and after treatment. RESULtS： twelve weeks after starting the therapy, serum hepatitis B surface antigen was significantly lowered in Styela plicata -treated mice and lamivudine-treated mice compared with the mice receiving normal diet （f12wk = 88.81, P12wk = 0.000 〈 0.01）. Serum HBV DNA was significantly lowered in Styela plicata -treated mice and lamivudine-treated mice compared with the mice receiving normal diet （f12wk = 20.71, P12wk = 0.000 〈 0.01）. However, like lamivudine, the effective ingredient of Styela plicata could not inhibit the replication of HBV completely. A rebound phenomenon of hepatitis B surface antigen and HBV DNA in sera could be found 4 wk after withdrawal of medication. Eight weeks after starting the therapy, serum levels before and after Styela plicata treatment of IL-2 were 2.41 ± 0.38 and 10.56 ± 0.78 ng/L, respectively （t8wk = -16.51, P8wk = 0.000 〈 0.01）. Compared with the serum levels of IL-2 in the normal diet-treated mice （2.48 ± 0.17 ng/L; t8wk = 13.23, P8wk = 0.000 〈 0.01）. Serum levels before and after Styela plicata treatment of IL-

关键词： Styela plicata Hepatitis B virus transgenic mice Rt-PCR Chronic hepatitis B

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Hydrothermal Synthesis,Crystal Structure and fluorescent Property of a New Zinc Carboxylate-phosphonate:[Zn_3(O_3PCH(CH_3)COO)_2(H_2O)]

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Chinese Journal of Structural Chemistry 2006年第11期25卷 1397-1401页

作者： LAI Zhu-Zhi fU rui-Biao SHENG tian-Lu LI Ya-Min HUANG Xi-He WU Xin-tao State Key Laboratory of Structural Chemistry Fujian Institute of Research on theStructure of Matter The Chinese Academy of Sciences Fuzhou Fujian 350002 China Graduate School of the Chinese Academy of Sciences Beijing 100039 China

A new carboxylate-phosphonate, [Zn3（O3PCH（CH3）COO）2（H2O）] 1, has been successfully synthesized by hydrothermal technique and characterized by X-ray single-crystal structure analysis, elemental analysis and infrared spectroscopy. It crystallizes in monoclinic, space group P2 1/c with a = 4.9521（5）, b = 21.953（3）, c = 13.2266（18） A, β = 100.704（2）°, V= 1412.9（3） A3, Z= 4, Mr = 516.19, Dc= 2.427 g/cm^3, f（000） = 1016,μ（MoKα） = 5.332 mm^-1 and t= 293（2） K. the final R = 0.0605 and wR = 0.1354 for 2957 observed reflections with I 〉 2σ（I）. the thermogravimetric analysis （tGA） and fluorescent measurement have been done. the structure of compound 1 is a 3D open framework with 32-atom channels.

关键词： hydrothermal synthesis single crystal carboxlate-phosphonate open framework

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