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Designs to Improve Capability of Neural Networks to Make Structural Predictions

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Chinese Journal of Polymer Science 2023年第9期41卷 1477-1485,I0009页

作者： Tian-yao Wang Jian-Feng Li Hong-Dong zhang jeff z.y.chen Department of Macromolecular Science State Key Laboratory of Macromolecular Engineering of PolymersFudan UniversityShanghai200438China Department of Physics and Astronomy University of WaterlooWaterlooN2L 3G1Canada

A deep neural network model generally consists of different modules that play essential roles in performing a *** optimal design of a module for use in modeling a physical problem is directly related to the success of the *** this work,the effectiveness of a number of special modules,the self-attention mechanism for recognizing the importance of molecular sequence information in a polymer,as well as the big-stride representation and conditional random field for enhancing the network ability to produce desired local configurations,is numerically *** models containing these modules are trained by using the well documented data of the native structures of the HP model and assessed according to their capability in making structural predictions of unseen *** specific network design of self-attention mechanism adopted here is modified from a similar idea in natural language *** big-stride representation module introduced in this work is shown to drastically improve network's capability to model polymer segments of strong lattice position correlations.

关键词： Deep neural network Self-attention mechanism Big-stride representation Conditional random methods

Vesicle tubulation and pearling by induced adsorbing particles

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Vesicle tubulation and pearling by induced adsorbing particl...

Analysis of Contact Melting Driven by Surface Heat Flux Around a Cylinder

中国化学会2016年软物质理论计算与模拟会议

作者： jeff z.y.chen Department of Physics and Astronomy University of Waterloo

＜正＞We study a basic theoretical model for a deformable vesicle immersed in a solution of particles that can adsorb to one of the two surfaces of a *** model consists of an adsorption energy gain for the adsorbing p...

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Journal of Thermal Science 2008年第1期17卷 64-68页

作者： y.S.zhao W.z.chen F.R.Sun z.y.chen Faculty of Thermal Engineering College of Power and ShippingNaval University of EngineeringWuhan 430033China Faculty of Thermal Engineering College of Power and ShippingNaval University of EngineeringWuhan 430033China Professor

The contact melting of phase change material around a moving horizontal cylindrical heat source, which descended under its own weight, is investigated in this article. A melting model under constant surface heat flux is established. The analytical results for thickness and pressure distributions inside melt layer and steady melting velocity are obtained by using contact melting theory. The melting law is discussed, and compared with that of contact melting driven by temperature difference. It is found that quasi-steady melting velocity is determined by heat flux of heat source, and the variation of heat source density has less effect on melting velocity.

关键词： Contact melting horizontal cylinder phase change phenomena

NUMERICAL SIMULATION OF INDUCTION SKULL MELTING PROCESS FOR TITANIUM-ALUMINIUM BASE ALLOy

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Acta Metallurgica Sinica(English Letters) 2004年第6期17卷 928-933页

作者： z.y.chen L.J.Xu F.T.Kong Q.Shu y.y.chen SchoolofMaterialsScienceandEngineering HarbinInstituteofTechnologyHarbin150001China

The mathematics model for temperature field of water-cooling copper crucible induction skull melting process was established. The program for simulating temperature field of melting process was developed with finite element method. The temperature field of the melting process for Ti-47Al-2Cr-2Nb alloy was calculated. During melting period, the temperature is raised gradually along radius augmentation direction. The elements of the charge near the crucible wall are molten first. The center elements of the charge are molten last. The melting time of the center element is just that of all the charge melting. The melting time of Ti-47Al-2Cr-2Nb alloy is 15min. In which, the charge was heated by low power 80kW for 9min and by high power 300kW for 6min. When melting Ti-47Al-2Cr-2Nb alloy, the loading power is nearly direct proportion to melt temperature. Increasing loading power may raise melt temperature. The best melting power of Ti-47Al-2Cr-2Nb alloy is 305-310kW. This is identical with the melting test and has guidance sense to the melting process of actual titanium alloy.

关键词： TiAl base alloy melting numerical simulation

Deciphering deformation mechanisms of hierarchical dual-phase CrCoNi coatings

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Journal of Materials Science & Technology 2020年第4期39卷 7-13页

作者： S.J.Tsianikas y.chen z.Xie School of Mechanical Engineering The University of AdelaideAdelaideSA5005Australia Centre for Advanced Thin Film Materials and Device Faculty of Materials and EnergySouthwest UniversityChongqing400715China School of Engineering Edith Cowan UniversityWA6027Australia

Hierarchical Cr Co Ni medium entropy alloy(MEA)thin films with a dual-phase face-centred cubic(FCC)and hexagonal closed-packed(HCP)nanostructure were prepared on M2 steel substrates by closed field unbalanced magnetron *** tests show an ultra-high hardness of 9.5 GPa,attributable to large amounts of innate planar defects(i.e.,growth twins and stacking faults)impeding dislocation motion in the coatings.A deep analysis of undeformed and post-mortem samples reveals grain refinement as the dominant deformation mechanism in FCC dominated regions,while phase transformation and shear banding played major roles in regions occupied by HCP *** grain refinement was facilitated by twin/matrix lamellae,with dislocations piling up and arranging into interconnecting grain *** shear banding was accelerated by innate planar defects in the HCP phase due to a lack of slip *** particular interest is the observation of HCP→FCC phase transformation,which was catalysed by deformation-induced grain reorientation with innate stacking faults acting as embryos to grow the FCC *** results of this work suggest that multiple deformation pathways could be activated in Cr Co Ni coatings with assistance of growth defects,thereby imparting these technically important coatings appreciable ductility.

关键词： Medium entropy alloys Sputter deposition Grain refinement Shear banding Phase transformation

Decolorization of Direct Black 22 by Aspergillus ficuum

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Journal of Environmental Sciences 2001年第4期13卷 472-475页

作者： Dong, X.-j. Du, z.-y. chen, z. Dept. of Biology/Environmental Sci. Wenzhou Normal College Wenzhou 325003 China

The decolorization of Direct Black 22 by Aspergillus ficuum has been studied. It was found that Aspergillus ficuum could effectively decolorize Direct Black 22 especially when grown as pelleted mycelia. Results showed that the media containing Direct Black 22 at 50 mg/L could be decolorized by 98.05% of the initial color in 24 h. The optimum pH and temperature of decolorization are 4.0 and 33 °C respectively. Aeration was quite beneficial to decolorization. Medium composition and the concentration of Direct Black 22 could affect the rate of decolorization. The dye degraded products assayed by UV-visible spectrophotometer and macroscopic observation showed that the decolorization of Direct Black 22 by mycelial pellets includes two important processes: bioadsorption and biodegradation. The degradation experiment agree with the Michaelis-Menten kinetics equation.

关键词： Bioassay Biodegradation Color Concentration (process) Dyes pH Ultraviolet spectrophotometers

An efficient SPH methodology for modelling mechanical characteristics of particulate composites

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Defence Technology（防务技术） 2021年第1期17卷 135-146页

作者： z.J.zheng S.Kulasegaram P.chen y.Q.chen Department of Mechanics College of Mechanical EngineeringChongqing University of TechnologyChongqing400054China Institute of Applied and Computational Mechanics Cardiff School of EngineeringCardiff UniversityQueen’s BuildingsThe ParadeCardiffCF243AAWalesUK Department of Mechanics and Engineering Science College of EngineeringPeking UniversityBeijing100871China

Particulate composites are one of the widely used materials in producing numerous state-of-the-art components in biomedical,automobile,aerospace including defence *** of modelling techniques have been adopted in the past to model mechanical behaviour of particulate *** to their favourable properties,particle-based methods provide a convenient platform to model failure or fracture of these *** particle hydrodynamics(SPH)is one of such methods which demonstrate excellent potential for modelling failure or fracture of particulate composites in a Lagrangian *** of the major challenges in using SPH method for modelling composite materials depends on accurate and efficient way to treat interface and boundary *** this paper,a masterslave method based multi-freedom constraints is proposed to impose essential boundary conditions and interfacial displacement constraints in modelling mechanical behaviour of composite materials using SPH *** proposed methodology enforces the above constraints more accurately and requires only smaller condition number for system stiffness matrix than the procedures based on typical penalty function approach.A minimum cut-off value-based error criteria is employed to improve the computational efficiency of the proposed *** addition,the proposed method is further enhanced by adopting a modified numerical interpolation scheme along the boundary to increase the accuracy and computational *** numerical examples demonstrate that the proposed master-slave approach yields better accuracy in enforcing displacement constraints and requires approximately the same computational time as that of penalty method.

关键词： Particulate composites SPH Essential boundary condition Multi-point constraints Master-slave method

REPRESENTATIONS OF ELETRIC FIELD BETWEEN TWO INCLINED CONDUCTOR BOARDS

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REPRESENTATIONS OF ELETRIC FIELD BETWEEN TWO INCLINED CONDUC...

Highly conductive and stable iodine doped argyrodite electrolyte for all-solid-state lithium batteries

Asia-Pacific Conference on Environmental Electromagnetics CEEM’2000

作者： L.H.Ren z.y.chen Institute of Electronics Academia Sinica 100080 Institute of Electronics Academia Sinica 100080

＜正＞INTRODUCTIONThe formulation E=U/d is traditionally used inthe measurement of GTEM *** is derivedfrom two parallel boards *** the basicstructure of GTENl cell is two inclined *** accurate formulation is requiredmentioned in several *** this papercalculation formulation is deduced afterinvestigating three models of inclined conductorboards and compared these results with the resultof formulation E=U/d.

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Journal of Energy Chemistry 2025年第1期100卷 50-58页

作者： Gaozhan Liu Jing zhang Jing yang Jinghui chen Xingyue Xiao Xiayin yao Ningbo Institute of Materials Technology and Engineering Chinese Academy of Sciences Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of Sciences

Lithium argyrodites with high ionic conductivity and low cost are considered as one of the most prospective solid electrolytes for all-solid-state lithium ***,the poor chemical stability and compatibility with lithium metal limit their ***,Li5.4PS4.4Cl1.4I0.2solid electrolyte with high ionic conductivity of 11.49 m S cm-1and improved chemical stability is synthesized by iodine *** ultra-thin Li5.4PS4.4Cl1.4I0.2membrane with thickness of 10μm can be obtained by wet coating process,exhibiting a high ionic conductivity of 2.09 mS cm-1and low areal resistance of 1.17Ω***,iodine doping could in-situ form LiI at the lithium/electrolyte interface and improve the critical current density of Li5.4PS4.4Cl1.6from 0.8 to 1.35 mA *** resultant LiCoO2/Li5.4PS4.4Cl1.4I0.2/Li battery shows excellent cycling stability at 1 C,with a reversible specific capacity of 110.1 mA h g-1and a retention of 80.5% after 1000 *** addition,the assembled LiCoO2/Li5.4PS4.4Cl1.4I0.2membrane/Li pouch cell delivers an initial discharge capacity of 110.4 mA h g-1and 80.5% capacity retention after 100 cycles.

关键词： Argyrodite electrolytes Iodine doping Ionic conductivity Stability All-solid-state lithium battery