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Numerical Analysis of PRISM-PY Calculations for Hard-and Soft-Core Generic Polymer Models

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Chinese Journal of Polymer Science 2024年第4期42卷 532-543页

作者： qiang wang Department of Chemical and Biological Engineering Colorado State University1370 Campus DeliveryFort CollinsCO80523-1370USA

Generic polymer models capturing the chain connectivity and excluded-volume interactions between polymer segments can be classified, according to whether or not the 3D integral of the latter diverges, into hard- and soft-core models. Taking homogeneous systems of compressible homopolymer melts (or equivalently homopolymer solutions in an implicit, good solvent) in the continuum as an example, we recently compared the correlation effects on the structural and thermodynamic properties of the hard- and soft-core models given by the polymer reference interaction site model (PRISM) theory with the Percus-Yevick (PY) closure (Polymers 2023, 15, 1180). Here we analyzed in detail the numerical errors and behavior of the interchain pair correlation functions (PCFs) given by the PRISM-PY calculations of these models using an efficient numerical approach that we proposed. Our numerical approach has the least number of independent variables to be iteratively solved, analytically treats the discontinuities caused by the non-bonded pair potential (such as that of the hard spheres) and takes only the inverse Fourier transform of the interchain indirect PCF between polymer segments (which is continuous and decays towards 0 with increasing wavenumber much faster than both the interchain direct and total PCFs), and is essential for us to accurately solve the PRISM-PY theory for chain length N as large as 106. To capture the correlation-hole effect, the real-space cut-off in the PRISM calculations should be proportional to the square root of N.

关键词： Generic polymer models Soft potentials Polymer reference interaction site model theory

Effects of Surface Roughness on Interface Bonding Performance for 316H Stainless Steel in Hot-Compression Bonding

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Acta Metallurgica Sinica(English Letters) 2023年第5期36卷 771-788页

作者： Yong Zhao Bi-Jun Xie Jin-Long Zhang qin-qiang wang Bin Xu Jiang Guo Zhu-Ji Jin Ren-Ke Kang Dian-Zhong Li Key Laboratory for Precision and Non-Traditional Machining Technology of Ministry of Education Dalian University of TechnologyDalian116024China Shenyang National Laboratory for Materials Science Institute of Metal ResearchChinese Academy of SciencesShenyang110016China

The metallurgical bonding quality of bonding joints is affected by the substrate surface state in hot-compression bonding(HCB),and the surface roughness is a core indicator of the surface ***,the effects of surface roughness on interface bonding performance(IBP)in the HCB process are unclear for substrates with refractory oxide *** study presents the effects of surface roughness on IBP for 316H stainless steel joints fabricated by HCB.A set of HCB parameters for interface bonding critical state of 316H stainless steel joints was *** HCB experiments were carried out under parameters of interface bonding critical state to amplify the effect of surface *** interface morphologies,element distribution,and tensile properties were used to characterize the *** a result,the formation mechanisms of the interface pits were revealed and the variation trend of pit number with the roughness was ***,the mapping relation between surface roughness and IBP was *** results show that the degree of rotational dynamic recrystallization becomes weaker with the decrease in the surface roughness and the interface bonding mechanism is completely transformed into discontinuous dynamic recrystallization when the roughness is lower than 0.020μm *** number of interfacial pits decreases as the roughness decreases owing to the weakening of oxide scale aggregation and abrasive inclusion *** elongation of the tensile specimen cannot increase significantly while the roughness is lower than 0.698μm Sa.

关键词： Surface roughness Interface bonding performance Hot-compression bonding Mapping relation Critical state

In situ regulating intimately connected heterostructure by decomposition of solid solution oxides toward high-efficient water oxidation

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Rare Metals 2024年第4期43卷 1557-1569页

作者： Shao-Fei Zhang Xiao-Lu Yin Jin wang Jian-Li Kang Tian-Tian Li Jin-Feng Sun Yong-qiang Meng Jian-Jiang wang Dian-Long wang Kai-qiang qin Hebei Key Laboratory of Flexible Functional Materials/Hebei Key Laboratory of Material Near-Net Forming Technology School of Materials Science and EngineeringHebei University of Science and TechnologyShijiazhuang050018China Key Laboratory of Advanced Ceramics and Machining Technology/Ministry of Education School of Materials Science and EngineeringTianjin UniversityTianjin300072China Electrochemical Engine Center Department of Mechanical EngineeringPennsylvania State UniversityUniversity ParkPA16802USA

Heterogeneous interfaces produced by interdomain interactions on a nanoscale performs a crucial role in boosting the properties of an electrocatalyst toward oxygen evolution reaction(OER)***,a series of dual-phase electrodes with intimately connected heterointerfaces are prepared by in situ decomposing solid solution oxide of Ni_(x)Co_(y)Fe_(100-x-y)O,which grew on Ni foam massively via an ultrafast combustion ***,with high-reaction kinetics caused by the reduction treatment at 450℃,the less electronegative Fe and Co are more oxyphilic than Ni,which facilitated their co-exsolution and formation of CoFe_2O_4/NiO oxide with enriched oxygen *** from the nanoporous framework,heterojunction structure,and oxygen defects,the self-supporting electrodes present rapid charge/mass transmission and provide abundant active sites for *** optimized sample(R-SNCF4.5)shows low overpotentials of 226 and 324 mV at 10 and100 mA·cm^(-2),a small Tafel slope(46.7 mV·dec^(-1)),and excellent *** assembled R-SNCF4.5//Pt/C/NF electrolyzer demonstrates continuous electrolysis over 50 h at a current density of 10 mA·cm^(-2),under 1.51 *** functional theory(DFT)calculations verify that the strong electronic modulation plays a critical part in the CoFe_2O_4/NiO hybrid by lowering the energy barriers for the ratedetermining steps,and Fe sites are the most active OER sites.

关键词： Rapid combustion Decomposition of solid solution oxide Dual-phase heterostructure Oxygen evolution reaction Theoretical calculation

A Beautiful China Initiative Towards the Harmony between Humanity and the Nature

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Frontiers of Environmental Science & Engineering 2024年第6期18卷 33-41页

作者： Changbo qin qiang Xue Jiawei Zhang Lu Lu Shangao Xiong Yang Xiao Xiaojing Zhang Jinnan wang Institute of Strategic Planning Chinese Academy of Environmental PlanningBeijing 100041China The Center for Beautiful China Chinese Academy of Environmental PlanningBeijing 100041China Chinese Academy of Environmental Planning Beijing 100041China

The Beautiful China Initiative(BCI)is a vivid embodiment of the harmonious coexistence between humans and nature during *** the BCI is an effective method for achieving the goals of building a beautiful China,while offering a“Chinese solution”to global sustainable *** article summarizes the progress and main experiences of the BCI,as well as analyzing the primary challenges facing its future ***,five policy recommendations are proposed,which emphasize the importance of top-level design,coordinated planning,and a robust support system in the implementation of the BCI.

关键词： Beautiful China Initiative Ecological civilization Practice Policy suggestion

The Coarse l^(p)-Novikov Conjecture and Banach Spaces with Property(H)

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Chinese Annals of Mathematics,Series B 2024年第2期45卷 193-220页

作者： Huan wang qin wang Research Center for Operator Algebras School of Mathematical SciencesEast China Normal UniversityShanghai 200241China Key Laboratory of MEA Ministry of Educationand Shanghai Key Laboratory of PMMPEast China Normal UniversityShanghai 200241China

In this paper,for 1

关键词： The coarse l^(p)-Novikov conjecture Banach spaces with Property(H) Coarse geometry K-Theory

Loosely coordinating diluted highly concentrated electrolyte toward -60℃ Li metal batteries

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Journal of Energy Chemistry 2024年第3期90卷 380-387,I0009页

作者： Han Zhang Ziqi Zeng qiang Wu Xinlan wang Mingsheng qin Sheng Lei Shijie Cheng Jia Xie State Key Laboratory of Advanced Electromagnetic Technology School of Electrical and Electronic EngineeringHuazhong University of Science and TechnologyWuhan 430074HubeiChina State Key Laboratory of Materials Processing and Die&Mould Technology School of Materials Science and EngineeringHuazhong University of Science and TechnologyWuhan 430074HubeiChina

Lithium metal batteries(LMBs) promise energy density over 400 Wh kg^(-1).However,they suffer severe electrochemical performance deterioration at sub-zero *** failure behavior highly correlates to inferior lithium metal anode(LMA) compatibility and sluggish Li^(+) ***,we demonstrate that cyclopentylmethyl ether(CPME) based diluted high-concentration electrolyte(DHCE)enables-60℃ LMBs *** leveraging the loose coordination between Li^(+) and CPME,such developed electrolyte boosts the formation of ion clusters to derive anion-dominant interfacial chemistry for enhancing LMA compatibility and greatly accelerates Li^(+) desolvation *** resulting electrolyte demonstrates high Coulombic efficiencies(CE),providing over 99.5%,99.1%,98.5% and 95% at 25,-20,-40,and-60℃*** assembled Li-S battery exhibits remarkable cyclic stability in-20,and-40℃ at 0.2 C charging and 0.5 C *** at-60℃,Li-S cell with this designed electrolyte retains> 70% of the initial capacity over 170 ***,lithium metal coin cell and pouch cell with10 mg cm^(-2) high S cathode loading exhibit cycling stability at-20℃.This work offers an opportunity for rational designing electrolytes toward low temperature LMBs.

关键词： Lithium metal batteries -60℃operation Lithium metal anode compatibility Li^(+) desolvation kinetics

Quantized bound states around a vortex in anisotropic superconductors

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Science China(Physics,Mechanics & Astronomy) 2024年第6期67卷 146-155页

作者： Ke Xiang Da wang qiang-Hua wang National Laboratory of Solid State Microstructures&School of Physics Nanjing UniversityNanjing 210093China Collaborative Innovation Center of Advanced Microstructures Nanjing 210093China

The bound states around a vortex in anisotropic superconductors is a longstanding yet important *** this work,we develop a variational theory on the basis of the Andreev approximation to obtain the energy levels and wave functions of the low-energy quantized bound states in superconductors with anisotropic pairing on arbitrary Fermi *** the case of circular Fermi surface,the effective Schr¨odinger equation yielding the bound state energies gets back to the theory proposed by Volovik and Kopnin many years *** generalization here enables us to prove the equidistant energy spectrum inside a vortex in a broader class of *** importantly,we are now able to obtain the wave functions of these bound states by projecting the quasiclassical wave function on the eigenmodes of the effective Schr¨odinger equation,going beyond the quasiclassical Eilenberger results,which,as we find,are sensitive to the scattering *** the case of isotropic Fermi surface,the spatial profile of the low-energy local density of states is dominated near the vortex center and elongates along the gap antinode directions,in addition to the ubiquitous Friedel oscillation arising from the quantum inteference neglected in the Eilenberger ***,as a consequence of the pairing anisotropy,the quantized wave functions develop a peculiar distribution of winding number,which reduces stepwise towards the vortex *** work provides a flexible way to study the vortex bound states in the future.

关键词： vortex bound state anisotropic superconductor Andreev approximation

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Hydrocarbon gas huff-n-puff optimization of multiple horizontal wells with complex fracture networks in the M unconventional reservoir

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Petroleum Science 2024年第2期21卷 1018-1031页

作者： Hao-Chuan Zhang Yong Tang You-Wei He Yong qin Jian-Hong Luo Yu Sun Ning wang De-qiang wang State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation Southwest Petroleum UniversityChengdu610500SichuanChina CNPC Research Institute of Petroleum Exploration&Development Beijing100083China Southwest Oil&Gas Field Company PetroChinaChengdu610051SichuanChina State Key Laboratory of Offshore Oil Exploitation CNOOC Research Institute Co.LtdBeijing100027China

The oil production of the multi-fractured horizontal wells(MFHWs) declines quickly in unconventional oil reservoirs due to the fast depletion of natural energy. Gas injection has been acknowledged as an effective method to improve oil recovery factor from unconventional oil reservoirs. Hydrocarbon gas huff-n-puff becomes preferable when the CO_(2) source is limited. However, the impact of complex fracture networks and well interference on the EOR performance of multiple MFHWs is still unclear. The optimal gas huff-n-puff parameters are significant for enhancing oil recovery. This work aims to optimize the hydrocarbon gas injection and production parameters for multiple MFHWs with complex fracture networks in unconventional oil reservoirs. Firstly, the numerical model based on unstructured grids is developed to characterize the complex fracture networks and capture the dynamic fracture ***, the PVT phase behavior simulation was carried out to provide the fluid model for numerical simulation. Thirdly, the optimal parameters for hydrocarbon gas huff-n-puff were obtained. Finally, the dominant factors of hydrocarbon gas huff-n-puff under complex fracture networks are obtained by fuzzy mathematical method. Results reveal that the current pressure of hydrocarbon gas injection can achieve miscible displacement. The optimal injection and production parameters are obtained by single-factor analysis to analyze the effect of individual parameter. Gas injection time is the dominant factor of hydrocarbon gas huff-n-puff in unconventional oil reservoirs with complex fracture networks. This work can offer engineers guidance for hydrocarbon gas huff-n-puff of multiple MFHWs considering the complex fracture networks.

关键词： Unconventional oil reservoir Complex fracture network Hydrocarbon gas huff-n-puff Parameter optimization Numerical simulation

A new 3D plastoelastohydrodynamic lubrication model for rough surfaces

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Friction 2024年第6期12卷 1176-1193页

作者： Shengyu YOU Jinyuan TANG qiang wang State Key Laboratory of Precision Manufacturing for Extreme Service Performance Central South UniversityChangsha 410083China

Plastoelastohydrodynamic lubrication of rough surfaces(R-PEHL)is a cutting-edge area of research in interface fluid-structure coupling *** existing R-PEHL model calculates the elastic-plastic deformation of rough surface by the Love equation in a semi-infinite space smooth surface,which deviates from the actual ***,it is an innovative work to study the exact solution of elastic-plastic deformation of rough surface and its influence on the solution results of R-PEHL *** this paper,a new contact calculation model of plastoelastohydrodynamic lubrication(PEHL)with three-dimensional(3D)rough surface is proposed by integrating numerical method of EHL and finite element *** new model eliminates an original error introduced by the assumption of semi-infinite space in contact calculation,providing wide applicability and high *** the given rough surfaces and working conditions,the study reveals that:(1)the oil film pressure calculated by the new model is lower than that of the smooth surface in semi-infinite space by 200–800 MPa;(2)the Mises stress of the new model is 2.5%–26.6%higher than that of the smooth surface in semi-infinite space;(3)compared with the semi-infinite space assumption,the rough surface plastic deformation of the new model is increased by 71%–173%,and the local plastic deformation singularity may appear under the semi-infinite space assumption;(4)the plastic deformation caused by the first contact cycle on the rough surface of the new model accounts for 66.7%–92.9%of the total plastic deformation,and the plastic deformation of the semi-infinite space accounts for 50%–83.3%.This study resolves the contradiction between the smooth surface assumption and the rough surface in the existing R-PEHL model,establishing a solid logic foundation for the accurate solution of R-PEHL model.

关键词： rough surface plastoelastohydrodynamic lubrication(PEHL) asperity plastic deformation semi-infinite space