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Generalization of the mixed-space cluster expansion method for arbitrary lattices

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npj Computational Materials 2023年第1期9卷 1598-1608页

作者： Kang Wang Du cheng bi-cheng Zhou Department of Materials Science and Engineering University of VirginiaCharlottesvilleVA 22904USA

Mixed-space cluster expansion(MSCE),a first-principles method to simultaneously model the configuration-dependent short-ranged chemical and long-ranged strain interactions in alloy thermodynamics,has been successfully applied to binary FCC and BCC ***,the previously reported MSCE method is limited to binary alloys with cubic crystal symmetry on a single *** the current work,MSCE is generalized to systems with multiple sublattices by formulating compatible reciprocal space interactions and combined with a crystal-symmetry-agnostic algorithm for the calculation of constituent strain *** generalized approach is then demonstrated in a hypothetical HCP system and Mg-Zn *** current MSCE can significantly improve the accuracy of the energy parameterization and account for all the fully relaxed structures regardless of lattice *** generalized MSCE method makes it possible to simultaneously analyze the short-and long-ranged configuration-dependent interactions in crystalline materials with arbitrary lattices with the accuracy of typical first-principles methods.

关键词： alloy cluster expansion

Quantum nature of proton transferring across one-dimensional potential fields

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Chinese Physics B 2021年第4期30卷 417-424页

作者： cheng bi Quan Chen Wei Li Yong Yang Key Laboratory of Photovoltaic and Energy Conservation Materials Institute of Solid State PhysicsHFIPSChinese Academy of SciencesHefei 230031China Science Island Branch of Graduate School University of Science and Technology of ChinaHefei 230026China Key Laboratory of Materials Physics Institute of Solid State PhysicsHFIPSChinese Academy of SciencesHefei 230031China

Proton transfer plays a key role in the applications of advanced energy materials as well as in the functionalities of biological *** this work,based on the transfer matrix method,we study the quantum effects of proton transfer in a series of one-dimensional(1 D) model potentials and numerically calculate the quantum probability of transferring across single and double barriers(wells).In the case of single barriers,when the incident energies of protons are above the barrier height,the quantum oscillations in the transmission coefficients depend on the geometric shape of the *** is found that atomic resonant tunneling(ART) not only presents in the rectangular single well and rectangular double barriers as expected,but also exists in the other types of potential wells and double *** hetero-structured double barriers,there is no resonant tunneling in the classical forbidden zone,i.e.,in the case when the incident energy(E_(i)) is lower than the barrier height(E_(b)).Furthermore,we have provided generalized analysis on the characteristics of transmission coefficients of hetero-structured rectangular double barriers.

关键词： proton transfer nuclear quantum effects atomic resonant tunneling double barriers

Vitamin D receptor gene polymorphisms and colorectal cancer risk:A systematic meta-analysis

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World Journal of Gastroenterology 2012年第14期18卷 1672-1679页

作者： Yong-Heng Bai Hong Lu, Dan Hong cheng-cheng Lin Zhen Yu bi-cheng Chen Wenzhou Key Laboratory of Surgery The First AffiliatedHospital of Wenzhou Medical College Wenzhou 325000 Zheji-ang Province China Laboratory Diagnostic Center The First AffiliatedHospital of Wenzhou Medical College Wenzhou 325000 Zheji-ang Province China Department of Gastrointestinal Surgery The First Af-filiated Hospital of Wenzhou Medical College Wenzhou 325000Zhejiang Province China

AIM:To investigate the relationship between polymorphisms present in the vitamin D receptor(VDR) gene and colorectal cancer risk,a systematic meta-analysis of population-based studies was ***:A total of 38 relevant reports published between January 1990 and August 2010 were identified,of which only 23 qualified for this meta-analysis based on our selection *** polymorphic variants of the VDR gene,including Cdx-2(intron 1e) and FokI(exon 2) present in the 5' region of the gene,and BsmI(intron 8),ApaI(intron 8),and TaqI(exon 9) sites present in the 3' untranslated region(UTR),were evaluated for possible associations with colorectalcancer *** manager 4.2 was used to perform statistical ***:In the meta-analysis performed,only the BsmI polymorphism was found to be associated with colorectal cancer *** particular,the BsmI B genotype was found to be related to an overall decrease in the risk for colorectal cancer [BB vs bb:odds ratio(OR) = 0.87,95% CI:0.80-0.94,P = 3 × 10-4;BB vs Bb + bb:OR = 0.90,95% CI:0.84-0.97,P = 5 × 10-4].Moreover,in subgroup analyses,the BsmI B genotype was significantly associated with colon cancer,and not rectal *** absence of between-study heterogeneity was also ***:A meta-analysis of 23 published studies identified the BsmI polymorphism of the VDR gene to be associated with an increased risk of colon cancer.

关键词： Vitamin D receptor Polymorphism Metaanalysis Colorectal cancer

An improved mathematical model to simulate mold filling process in high pressure die casting using CLSVOF method and CSF model

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China Foundry 2015年第3期12卷 180-188页

作者： cheng bi Zhi-peng Guo Shou-mei Xiong School of Materials Science and Engineering Tsinghua University

A 3D mathematical model was proposed to simulate the mold filling process in high-pressure die casting(HPDC) to improve accuracy considering the surface tension. Piecewise liner interface calculation(PLIC) and volume of fluid(VOF) methods were used to construct the pattern of the liquid interface. A coupled levelset and VOF method(CLSVOF) was proposed to capture the interface pattern and obtain its normal vector. A continuum surface force(CSF) model was used to consider the surface tension. Two water analogy experiments were carried out using the proposed model. Simulation and experimental results were analyzed and compared; and the effects of surface tension were also discussed. The simulation results agreed well with the experiments and the simulation accuracy was an improvement on interface geometries, liquid flows, and gas entrapments.

关键词： mold filling HPDC CLSVOF CSF surface tension force

Efficient preparation of β-hydroxy aspartic acid and its derivatives

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Chinese Chemical Letters 2018年第7期29卷 1113-1115页

作者： Long Liu Bo Wang cheng bi Gang He Gong Chen State Key Laboratory and Institute of Elemento-Organic Chemistry College of Chemistry Nankai University Tianjin 300071 China Collaborative Innovation Center of Chemical Science and Engineering (Tianjin) Tianjin 300071 China

We report an efficient and practical synthetic route to various properly-protected erythreo-β-OH-Asp compounds, which are key β-branched a-amino acid units in coralmycin A and other peptide natural products. Fmoc and cyclic ketal-protected erythreo-β-OH-Asp 7 is prepared from cheap chiral precursor L-diethyl tortrate in six steps without the need of column purification. The modified form of 7 serves as a versatile precursor to various β-alkoxyl analogs of erythreo-β-OH-Asp. In addition, we successfully performed a model study toward the total synthesis of coralmycin A, featuring a late stage installation of the side chain primary amide group of erythreo-β-OMe-Asn.

关键词： Amino acid Natural product Erythreo-β-OH-Asp Erythreo-β-OMe-Asn Antibiotics

On a New Reverse Extended Hardy’s Integral Inequality

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Journal of Mathematical Research and Exposition 2011年第3期31卷 474-478页

作者： bi cheng YANG Department of Mathematics Guangdong Education Institute Guangdong 510303 P. R. China

In this paper,a new reverse extended Hardy＇s integral inequality is proved by means of weight coefficients and the technique of real *** particular results are considered.

关键词： Hardy's integral inequality weight function Hlder's inequality.

Effects of soil substrate heterogeneity and moisture on interspecific competition between Alternanthera philoxeroides and four native species

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Journal of Plant Ecology 2017年第3期10卷 528-537页

作者： Lu Liu bi-cheng Dong Peter Alpert Fei-Hai Yu School of Nature Conservation Beijing Forestry UniversityQinghua East Road 35Haidian DistrictBeijing 100083China biology Department University of MassachusettsAmherstMA 01003USA

Aims Clonal plant species have the potential for high relative performance in heterogeneous environments,and this might increase the com-petitive ability and invasiveness of introduced clonal plant *** was hypothesized that clonal species whose performance responds more to heterogeneity of a resource have higher competitive ability in habitats where this resource is more heterogeneous and that this relationship is stronger when other resources are less *** To test these hypotheses,the perennial clonal herb Alternanthera philoxeroides,which is invasive in China,was grown alone or with each of four clonal perennial,co-occurring herbs native to China,*** sessilis,Cynodon dactylon,Hemarthria altissima and Wedelia *** were given homogeneous or het-erogeneous soil substrate crossed with low and high levels of soil *** Findings Effects of heterogeneity on the accumulation of mass and ramets and on competitive effect and response of *** differed between native species and interacted with effects of soil *** reduced the final total mass or ramet number of the native species except ***,and the negative competitive effects on *** and *** were more pronounced in heterogeneous than in homogeneous *** response of *** was more negative to *** than to the other native *** native species,the competitive response of *** was more negative in heterogeneous than in homo-geneous soils at low moisture level,but the reverse was true at high moisture *** do not consistently support either hypoth-esis,but do suggest that competitive ability can be partly explained by individual species traits such as size,and that some competi-tive effects and responses are emergent properties of interspecific interactions.

关键词： alligator weed clonal plant competitive effect competitive response soil heterogeneity soil moisture foraging behavior

bibliometric analysis of Journal of Plant Ecology during 2017-2021

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Journal of Plant Ecology 2022年第6期15卷 1316-1323页

作者： Pu Wang Lijuan Liu bi-cheng Dong Wen-Hao Zhang Bernhard Schmid Center for Documentation and Information Institute of BotanyChinese Academy of SciencesBeijing 100093China School of Ecology and Nature Conservation Beijing Forestry UniversityBeijing 100083China State Key Laboratory of Vegetation and Environmental Change Institute of BotanyChinese Academy of SciencesBeijing 100093China Department of Geography Remote Sensing LaboratoriesUniversity of Zurich8057 ZurichSwitzerland

Journal of Plant Ecology(JPE)was founded in *** is sponsored by the Botanical Society of China and the Institute of Botany,Chinese Academy of Sciences,and published by Oxford University Press,*** publishes diverse types of articles that fall into the broad scope of plant ecology,including plant ecophysiology,population ecology,community ecology,ecosystem ecology,landscape ecology,conservation ecology,evolutionary ecology,theoretical ecology and global change ecology.

关键词： landscape ecology. ecology

Translational Informatics for Parkinson’s Disease:from big biomedical Data to Small Actionable Alterations

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Genomics, Proteomics & bioinformatics 2019年第4期17卷 415-429页

作者： Bairong Shen Yuxin Lin cheng bi Shengrong Zhou Zhongchen Bai Guangmin Zheng Jing Zhou Institutes for Systems Genetics West China HospitalSichuan UniversityChengdu 610041China Center for Systems biology Soochow UniversitySuzhou 215006China Center for Translational biomedical Informatics Guizhou University School of MedicineGuiyang 550025China

Parkinson’s disease(PD)is a common neurological disease in elderly people,and its morbidity and mortality are increasing with the advent of global *** traditional paradigm of moving from small data to big data in biomedical research is shifting toward big data-based identification of small actionable *** highlight the use of big data for precision PD medicine,we review PD big data and informatics for the translation of basic PD research to clinical *** emphasize some key findings in clinically actionable changes,such as susceptibility genetic variations for PD risk population screening,biomarkers for the diagnosis and stratification of PD patients,risk factors for PD,and lifestyles for the prevention of *** challenges associated with the collection,storage,and modelling of diverse big data for PD precision medicine and healthcare are also *** perspectives on systems modelling and intelligent medicine for PD monitoring,diagnosis,treatment,and healthcare are discussed in the end.

关键词： Parkinson’s disease Healthcare Disease biomarker Translational informatics Systems modelling