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Programmable repulsive potential for tight-binding from Chen-Möbius inversion theorem

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Science China(Physics,Mechanics & Astronomy) 2024年第1期67卷 71-83页

作者： Jian-Gao li jin-Kun Tang Hong-Quan Song Gotthard Seifert Dong-Bo zhang College of Nuclear Science and Technology Beijing Normal UniversityBeijing 100875China Department of Physics Beijing Normal UniversityBeijing 100875China College of Physics and Telecommunication Engineering Zhoukou Normal UniversityZhoukou 466001China Theoretische Chemie Technische Universität DresdenDresden D-01062Germany

An accurate total energy calculation is essential in materials *** date,many tight-binding(TB)approaches based on parameterized hopping can produce electronic structures comparable to those obtained using first-principles ***,TB approaches still have limited applicability for determining material properties derived from the total *** is,the predictive power of the TB total energy is impaired by an inaccurate evaluation of the repulsive *** complexity associated with the parametrization of TB repulsive potentials is the weak link in this *** this study,we propose a new method for obtaining the pairwise TB repulsive potential for crystalline materials by employing the Chen-Möbius inversion *** show that the TB-based phonon dispersions,calculated using the resulting repulsive potential,compare well with those obtained by first-principles calculations for various systems,including covalent and ionic bulk materials and twodimensional *** present approach only requires the first-principles total energy and TB electronic band energy as input and does not involve any *** striking feature enables us to generate repulsive potentials programmatically.

关键词： tight binding first-principles calculation total energy repulsive potential phonon dispersion

Engineering and finetuning expression of SerC for balanced metabolic flux in vitamin B6 production

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Synthetic and Systems Biotechnology 2024年第2期9卷 388-398页

作者： Kai Chen linxia liu jinlong li Zhizhong Tian Hongxing jin Dawei zhang School of Chemical Engineering and Technology Hebei University of TechnologyTianjinChina Tianjin Institute of Industrial Biotechnology Chinese Academy of SciencesTianjinChina National Center of Technology Innovation for Synthetic Biology TianjinChina Key Laboratory of Engineering Biology for Low-Carbon Manufacturing Tianjin Institute of Industrial BiotechnologyChinese Academy of SciencesTianjinChina University of Chinese Academy of Sciences BeijingChina

Vitamin B6 plays a crucial role in cellular metabolism and stress response,making it an essential component for growth in all known ***,achieving efficient biosynthesis of vitamin B6 faces the challenge of maintaining a balanced distribution of metabolic flux between growth and *** this study,our focus is on addressing this challenge through the engineering of phosphoserine aminotransferase(SerC)to resolve its redundancy and *** enzyme SerC was semi-designed and screened based on sequences and predicted kcat values,*** and heterologous proteins showing potential were then fine-tuned to optimize the production of vitamin *** resulting strain enhances the production of vitamin B6,indicating that different fluxes are distributed to the biosynthesis pathway of serine and vitamin *** study presents a promising strategy to address the challenge posed by multifunctional enzymes,with significant implications for enhancing biochemical production through engineering processes.

关键词： Vitamin B6 Phosphoserine aminotransferase SerC Protein engineering Multifunctional enzymes Metabolic flux distribution

Does social information affect the settlement decisions of resident birds in their second breeding attempt?A case study of the Japanese Tit(Parus minor)

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Avian Research 2024年第3期15卷 326-335页

作者： Xudong li Jiangping Yu Dake Yin Longru jin Keqin zhang li Shen Zheng Han Haitao Wang Jilin Enginering Labonatony for Arian Eecology ani Comsenvanion Garetis School of Lfe S&ciencesNorthaust Normal UnvesityGhangchuan130024China School of Bcology and Ervirormnt Baotou Toachars'College Baoton014000China Jilin Prorncial Key labonatary of Animal Reource Consenvation and Urlisation Northeat Normal UntversityChangchun130024 Chine School of Zlogicail Sciance Jhlia Agialural Scaince and Tecrhnology UnversiyJlim132109China No.87 Middle School of Changchun Changchun130062China

Individuals may gather information about environmental conditions when deciding where to breed in order to maximize their lifetime *** can obtain social information by observing conspecifics and heterospecifics with similar ecological *** studies have shown that birds can rely on social information to select their nest *** location of active nests and the reproductive success of conspecifics and heterospecifics can provide accurate predictions about the quality of the breeding *** short-lived species can facultatively reproduce two and/or more times within a breeding ***,few studies have focused on how multiplebrooding individuals select nest sites for their second breeding *** this study,we use long-term data to test whether the Japanese Tit(Parus minor)can use social information from conspecifics and/or heterospecifics(the Eurasian Nuthatch Sitta europaea,the Daurian Redstart Phoenicurus auroreus and the Yellow-rumped Flycatcher Ficedula zanthopygia)to select a nest site for the second breeding *** results showed that the nest boxes occupied by tits on their second breeding attempt tended to be surrounded by more breeding conspecific nests,successful first nests of conspecifics,and fewer failed first nests of conspecifics than the nest boxes that remained unoccupied(the control group).However,the numbers of breeding heterospecific nests,successful heterospecific nests,and failed heterospecific nests did not differ between the nest boxes occupied by tits on their second breeding attempt and the unoccupied nest ***,the tits with local successful breeding experience tended to choose areas with more successful first nests of conspecifics than those without successful breeding ***,we suggest that conspecifics'but not heterospecifics'social information within the same breeding season is the major factor influencing the nest site selection of Japanese Tits during second breeding attempts.

关键词： Conepeific Heterospecifie Japanese tits Multiple brooding Nest-site selection Public infomation Social information

Neuroprotective effects of chaperone-mediated autophagy in neurodegenerative diseases

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Neural Regeneration Research 2024年第6期19卷 1291-1298页

作者： Qi Jia jin li Xiaofeng Guo Yi li You Wu Yuliang Peng Zongping Fang Xijing zhang Department of Anesthesiology and Perioperative Medicine and Department of Intensive Care Unit Xijing HospitalThe Fourth Military Medical UniversityXi’anShaanxi ProvinceChina Department of Critical Care Medicine Air Force Medical CenterBeijingChina Translational Research Institute of Brain and Brain-like Intelligence Shanghai Fourth People’s HospitalSchool of MedicineTongji UniversityShanghaiChina

Chaperone-mediated autophagy is one of three types of autophagy and is characterized by the selective degradation of ***-mediated autophagy contributes to energy balance and helps maintain cellular homeostasis,while providing nutrients and support for cell ***-mediated autophagy activity can be detected in almost all cells,including *** to the extreme sensitivity of neurons to their environmental changes,maintaining neuronal homeostasis is critical for neuronal growth and ***-mediated autophagy dysfunction is closely related to central nervous system *** has been shown that neuronal damage and cell death are accompanied by chaperone-mediated autophagy *** certain conditions,regulation of chaperone-mediated autophagy activity attenuates *** this paper,we review the changes in chaperone-mediated autophagy in neurodegenerative diseases,brain injury,glioma,and autoimmune *** also summarize the most recent research progress on chaperone-mediated autophagy regulation and discuss the potential of chaperone-mediated autophagy as a therapeutic target for central nervous system diseases.

关键词： chaperone-mediated autophagy neurodegenerative disease neuronal homeostasis neuroprotection

Design of dual-functional protic porous ionic liquids for boosting selective extractive desulfurization

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Petroleum Science 2024年第4期21卷 2817-2829页

作者： jin-Rui zhang Jie Yin jing He Hong-Shun Ran Wei Jiang Hong-Ping li Wen-Shuai Zhu Hua-Ming li Ming zhang School of the Environment and Safety Engineering & Institute for Energy Research Jiangsu University School of Chemistry and Chemical Engineering Jiangsu University

Porous ionic liquids have demonstrated excellent performance in the field of separation, attributed to their high specific surface area and efficient mass transfer. Herein, task-specific protic porous ionic liquids(PPILs) were prepared by employing a novel one-step coupling neutralization reaction strategy for extractive desulfurization. The single-extraction efficiency of PPILs reached 75.0% for ***, adding aromatic hydrocarbon interferents resulted in a slight decrease in the extraction efficiency of PPILs(from 45.2% to 37.3%, 37.9%, and 33.5%), indicating the excellent extraction selectivity of PPILs. The experimental measurements and density functional theory calculations reveal that the surface channels of porous structures can selectively capture dibenzothiophene by the stronger electrophilicity(Eint(HS surface channel/DBT)=-39.8 kcal mol-1), and the multiple extraction sites of ion pairs can effectively enrich and transport dibenzothiophene from the oil phase into PPILs through π...π, C-H...π and hydrogen bonds interactions. Furthermore, this straightforward synthetic strategy can be employed in preparing porous liquids, offering new possibilities for synthesizing PPILs with tailored functionalities.

关键词： Protic porous ionic liquids Extractive desulfurization Selectivity Density functional theory

Numerical investigation and modeling of sweep effects on inlet flow field of axial compressor cascades

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Chinese Journal of Aeronautics 2024年第2期37卷 296-308页

作者： Jiancheng zhang Donghai jin Xingmin GUI School of Energy and Power Engineering Beihang UniversityBeijing 100191China Jiangxi Research Institue of Beihang University Nanchang 330096China

Swept blades are widely utilized in transonic compressors/fans and provide high load,high through-flow,high efficiency,and adequate stall ***,there is limited quantitative research on the mechanism of the effect of swept blades on the flow field,resulting in a lack of direct quantitative guidance for the design and analysis of swept blades in fans/*** better understand this mechanism,this study employs a reduced-dimensional force equilibrium method to analyze more than 1500 swept cascades *** verify that circumferential fluctuation terms are responsible for inducing radial migration in the inlet airflow field of the swept blade,resulting in variations in the incidence angle and consequently leading to changes in the characteristics of the swept ***,a combination of simple functions and machine learning is utilized to model the circumferential fluctuation terms and quantify the sweep *** prediction accuracy of the model is high,with coefficient of determination greater than 0.95 on the test *** the model is applied in a meridional flow analysis program,the calculation accuracy of the program for the incidence angle is improved by 0.4°and 0.6°at the design and off-design conditions respectively,compensating for the program’s original ***,the model can also provide quantitative guidance for the design of swept blades,thereby reducing the number of design iterations and improving design efficiency.

关键词： Turbomachinery Sweep aerodynamics Quasi-3D method Incidence angle Circumferential fluctuation Machine learning

Optimization of Band Gap of 1D Elastic Metamaterial Under Impact Load by Regulating Stiffness

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Acta Mechanica Solida Sinica 2024年第1期37卷 148-154页

作者： Tong li Xianlong jin Yongqiang li Peizhong Yang School of Mechanical Engineering Shanghai Jiao Tong UniversityShanghai 200240China State Key Laboratory of Mechanical System and Vibration Shanghai Jiaotong UniversityShanghai 200240China College of Science Northeastern UniversityShenyang 110819China

Designing materials that mitigate impacts effectively are crucial for protecting people and ***,a single-resonator metamaterial with negative mass characteristics is proposed for impact mitigation,and numerical analysis of wave propagation shows explicitly how the spring stiffness and number of unit cells influence that *** results show clearly that a metamaterial with differing microstructural stiffness is better at mitigating the effect of a shock wave than one with a unique ***,there is a critical number of unit cells beyond which the shock wave is not attenuated further,but the fabrication complexity *** the 40 groups of microstructural regions in this example,the attenuation effect no longer increases when there are more than 35 *** work offers guidance for microstructure designs in metamaterials and provides new ideas for using metamaterials to mitigate shock waves.

关键词： Elastic metamaterials Wave attenuation Stiffness Number of unit cells

Selective cyclohexane oxidation enhancement by electronic structures regulation of metal-poly(ionic liquid)s

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Green Chemical Engineering 2024年第2期5卷 213-221页

作者： Ying jin Shengxin Chen Ruirui Wang Yumei liu Xinxin li Yingwei li Ruirui zhang Ruixia liu Henan Institute of Advanced Technology Zhengzhou UniversityZhengzhou450001China Beijing Key Laboratory of Ionic liquids Clean Process CAS Key Laboratory of Green Process and EngineeringState Key Laboratory of Multiphase Complex SystemsInstitute of Process EngineeringInnovation Academy for Green ManufactureCASBeijing100190China

Poly(ionic liquids)(PILs)combined with the macromolecular structure and unique properties of ionic liquids show unlimited potential in *** this work,a series of metal-based PIL with different ionic ratios were prepared for the selective oxidation of *** analysis reveals that different degrees of ionization could adjust the Co-N sites of the catalysts efficiently,leading to significant changes in their electronic structure,which strongly relate to catalytic performance in oxidation.20.07%cyclohexane conversion and 13.06%cyclohexanone and cyclohexanol(KA oil)yield can be achieved by metal-based PILs that are better than other commercial *** with CoCl_(2),metal-based PILs perform well,with superior conversion and KA oil *** interestingly,the catalyst created in this study features a malleable Co-N site,which may potentially have an impact on how oxygen species adsorb and desorb from the ***,the catalyst studied in this work is used as molecular oxygen for the selective oxidation of cyclohexane to produce KA oil,and its application prospect is promising.

关键词： Metal-PILs Cyclohexane oxidation C-H activation Co-N sites

Design and evaluation of a kind of polymer-bonded explosives with improved mechanical sensitivity and thermal properties

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Defence Technology（防务技术） 2024年第10期40卷 13-24页

作者： Na li Weizhe Wang Zhengzheng zhang Shaohua jin lijie li Changgen Feng Jiaming Gao Yu Chen School of Materials Science and Engineering Beijing Institute of TechnologyBeijing 100081China Gansu Yinguang Chemical Industry Group Co.Ltd Baiyin 730900China School of Mechatronical Engineering Beijing Institute of TechnologyBeijing 100081China

The emergence of TKX-50,an energetic ionic salt with a high enthalpy of formation and low sensitivity,has opened a new path for the development of high-energetic,insensitive composite ***,due to the poor interfacial binding properties of TKX-50 with conventional binders,there is a lack of effective guidance for the design of TKX-50 based composite *** address the above issues,the interactions between carboxymethyl cellulose acetate butyrate(CMCAB)and other binders with explosives TKX-50/HMX were compared using the molecular dynamics *** on the simulations,TKX-50/HMX/CMCAB-based polymer-bonded explosives(PBXs)were prepared with CMCAB as binder,which displays a high binding energy(Ebind)with TKX-50 and high cohesive energy density(CED),and the effect of TKX-50 content on the performance of PBXs was *** physical properties of PBXs,specifically the morphology,mechanical sensitivity,and thermal conductivity,were analyzed by SEM,sensitivity apparatus,and thermal conductivity meter,*** specific heat capacity(Cp)and non-isothermal decomposition temperature of PBXs were tested by DSC,and then the corresponding thermal kinetic parameters were analyzed to evaluate their thermal *** adiabatic thermal decomposition processes of PBXs were tested using an ARC *** decomposition mechanism and kinetics were also explored to further analyze their thermal stability and thermal safety under adiabatic *** computer code EXPLO5 was used to predict the detonation parameters of *** results showed that CMCAB and TKX-50 displayed favorable interfacial bonding properties,and TKX-50 can be bonded with HMX to form a molding powder with a desirable morphology and safety *** TKX-50 in PBXs effectively improves the mechanical sensitivity and thermal safety of PBX and has a significant effect on the detonation performance of *** research demonstrates a novel method suitable for screening and inv

关键词： CMCAB TKX-50 HMX Interaction Safety