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INDEEDopt:a deep learning-based ReaxFF parameterization framework

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npj computational Materials 2021年第1期7卷 610-618页

作者： Mert Y.Sengul Yao Song Nadire Nayir Yawei Gao Ying hung tirthankar Dasgupta Adri c.t.van Duin Department of Materials Science and Engineering The Pennsylvania State UniversityUniversity ParkPAUSA Department of Statistics and Biostatistics Rutgers UniversityNew BrunswickNJUSA Department of Mechanical Engineering The Pennsylvania State UniversityUniversity ParkPAUSA Department of Physics Karamanoglu Mehmetbey UniversityKaramanTurkey two-Dimensional crystal consortium(2Dcc) Materials Research InstituteThe Pennsylvania State UniversityUniversity ParkPAUSA

Empirical interatomic potentials require optimization of force field parameters to tune interatomic interactions to mimic ones obtained by quantum chemistry-based *** optimization of the parameters is complex and requires the development of new ***,we propose an INitial-DEsign Enhanced Deep learning-based OPtimization(INDEEDopt)framework to accelerate and improve the quality of the ReaxFF *** procedure starts with a latin Hypercube Design(lHD)algorithm that is used to explore the parameter landscape *** lHD passes the information about explored regions to a deep learning model,which finds the minimum discrepancy regions and eliminates unfeasible regions,and constructs a more comprehensive understanding of physically meaningful parameter *** demonstrate the procedure here for the parameterization of a nickel–chromium binary force field and a tungsten–sulfide–carbon–oxygen–hydrogen quinary force *** show that INDEEDopt produces improved accuracies in shorter development time compared to the conventional optimization method.

关键词： optimization chromium nickel

canonical and noncanonical Wnt signaling: Multilayered mediators, signaling mechanisms and major signaling crosstalk

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Genes & Diseases 2024年第1期11卷 103-134页

作者： Kevin Qin Michael Yu Jiaming Fan Hongwei Wang Piao Zhao Guozhi Zhaoo Wei Zeng connie chen Yonghui Wang Annie Wang Zander Schwartz Jeffrey Hong lily Song William Wagstaff Rex c.Haydon Hue H.luu Sherwin H.Ho Jason Strelzow Russell R.Reid tong-chuan He lewis l.Shi chicago Medical School Rosalind Franklin University of Medicine and ScienceNorth ChicagoIL 60064USA Molecular Oncology laboratory Department of Orthopaedic Surgery and Rehabilitation MedicineThe University of Chicago Medical CenterChicagoIL 60637USA Ministry of Education Key laboratory of Diagnostic Medicine and Department of Clinical BiochemistryThe School of Laboratory MedicineChongqing Medical UniversityChongqing 400016China Departments of Orthopaedic Surgery and Urology The First Affiliated Hospital of Chongqing Medical UniversityChongqing 400016China Department of Interventional Neurology The First Dongguan Affiliated HospitalGuangdong Medical UniversityDongguanGuangdong 523475China Department of clinical laboratory Medicine Shanghai Jiaotong University School of MedicineShanghai 200000China School of Biomedical Engineering Vanderbilt UniversityNashvilleTN 37235USA laboratory of craniofacial Biology and Development Department of Surgery Section of Plastic SurgeryThe University of Chicago Medical CenterChicagoIL 60637USA

Wnt signaling plays a major role in regulating cell proliferation and *** Wnt ligands are a family of 19 secreted glycoproteins that mediate their signaling effects via binding to Frizzled receptors and lRP5/6 coreceptors and transducing the signal either throughβ-catenin in the canonical pathway or through a series of other proteins in the nonca-nonical *** of the individual components of both canonical and noncanonical Wnt signaling have additional functions throughout the body,establishing the complex interplay between Wnt signaling and other signaling *** crosstalk between Wnt signaling and other pathways gives Wnt signaling a vital role in many cellular and organ ***-regulation of this system has been impl.c.t.d in many diseases affecting a wide array of organ systems,including cancer and embryological defects,and can even cause embryonic *** complexity of this system and its interacting proteins have made Wnt signaling a target for many therapeutic ***,both stimulatory and inhibitory treatments come with potential risks that need to be *** review synthesized much of the current knowl-edge on the Wnt signaling pathway,beginning with the history of Wnt *** thoroughly described the different variants of Wnt signaling,including canonical,noncanonical Wnt/PcP,and the noncanonical Wnt/ca2+*** description involved each of its components and their involvement in other cellular ***,this review explained the various other pathways and processes that crosstalk with Wnt signaling.

关键词： β-catenin canonical Wnt Noncanonical Wnt Signal transduction Signaling crosstalk

Recent research situation in tin dioxide nanomaterials： synthesis, microstructures, and properties

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Frontiers of Materials Science 2013年第3期7卷 203-226页

作者： Zhi-Wen cHEN chan-hung SHEK c. M. lawrence WU Joseph K. l. lAI Shanghai Applied Radiation Institute School of Environmental and Chemical Engineering Shanghai University Shanghai 200444 China Department of Physics and Materials Science City University of Hong Kong Tat Chee Avenue Kowloon Tong Hong Kong China

this review article summarizes the new research in solid-state physical chemistry understanding of the microstructure characteristics of semiconductor tin oxide thin films made in the last years in our group. the work mainly focuses on the fabrication technology of semiconductor tin oxides thin films by using pulsed laser deposition （PlD） as well as the appl.c.t.on of this technology on new micro- and nanostructured materials. It is an interdisciplinary work that integrates the areas of physics, chemistry and materials science.

关键词： tin dioxide thin film synthesis microstructure nanostructure property

long-term trends in Extreme temperatures in Hong Kong and Southern china

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Advances in Atmospheric Sciences 2011年第1期28卷 147-157页

作者： t.c.lEE E.W.l.GINN Hong Kong Observatory

the observed long-term trends in extreme temperatures in Hong Kong were studied based on the meteorological data recorded at the Hong Kong Observatory Headquarters from 1885-2008. Results show that, over the past 124 years, the extreme daily minimum and maximum temperatures, as well as the length of the warm spell in Hong Kong, exhibit statistically significant long-term rising trends, while the length of the cold spell shows a statistically significant decreasing trend. the time-dependent return period analysis also indicated that the return period for daily minimum temperature at 4°c or lower lengthened considerably from 6 years in 1900 to over 150 years in 2000, while the return periods for daily maximum temperature reaching 35°c or above shortened drastically from 32 years in 1900 to 4.5 years in 2000. Past trends in extreme temperatures from selected weather stations in southern china from 1951-2004 were also assessed. Over 70% of the stations studied yielded a statistically significant rising trend in extreme daily minimum temperature, while the trend for extreme maximum temperatures was found to vary, with no significant trend established for the majority of stations.

关键词： extreme temperature long-term trend Hong Kong southern china

Effect of thermal Refining on Mechanical Properties of Annealed SAE 4130 by Multilayer GtAW

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Journal of Iron and Steel Research International 2012年第7期19卷 71-78页

作者： I K lee c l chung Y t lee Y t chien Department of Materials Science and Engineering Da-Yeh University

During the first welding process in manufacturing a precise seam container, the steel material must first undergo a full annealing treatment. Multilayer welding operations are conducted and then applied with refining treatment to obtain the goal by hardening. the influence of thermal refining on mechanical properties of annealed SAE 4130 by multilayer GtAW （gas tungsten arc welding） was discussed. the AW （annealing＋welding） and AWSt （annealing＋welding＋solution＋tempering） occurred with a minimum hardness value at GGHAZ （grain growth heat affected zone） due to coarse grain growth~ the hardness occurred with sudden drops between the multilayer welding, but was still larger than the minimum value at HAZ （heat affected zone）. the welded joint efficiency of the AWSt was 89.9%, with the elongation reduced to 77.2% of ASt （annealing＋solution＋tempering）. the cross section of the tensile samples both appeared with a uniform dimple-shaped structure, and however the necking for ASt was greater than that for AWSt. the impact value for AWSt was 166.5% of ASt. Moreover, from microstructure observations, it was found that AWSt had a greater tendency to ductile failure than ASt. these results can be inferred., the process of steady pressure and the initial position of the precision tube breakage HAZ. However, when stress occurs instantly, HAZ can absorb more energy, therefore the initial damage does not occur.

关键词： thermal refining SAE 4130 multilayer welding GtAW

由超拍电子伏特加速器产生的超高能伽马射线气泡

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Science Bulletin 2024年第4期69卷 449-457页

作者： lHAASO collaboration Zhen cao chuandong Gao cong li Ruo-Yu liu Ruizhi Yang 不详 Key laboratory of Particle Astrophyics&Experimental Physics Division&computing center Institute of High Energy PhysicsChinese Academy of SciencesBeijing 100049China University of chinese Academy of Sciences Beijing 100049China tIANFU cosmic Ray Research center ChengduChina Institute of Frontier and Interdisciplinary Science Shandong UniversityQingdao 266237China School of Astronomy and Space Science Nanjing UniversityNanjing 210023China University of Science and technology of china Hefei 230026China

We report the detection of aγ-ray bubble spanning at least 100deg2 in ultra-high energy(UHE)up to a few PeV in the direction of the star-forming region cygnus X,implying the presence super PeVatron(s)accelerating protons to at least 10 PeV.A log-parabola form with the photon indexΓ(E)=(2.71±0.02)+(0.11±0.02)×log10(E/10 teV)is found fitting the gamma-ray energy spectrum of the bubble *** sources,“hot spots”correlated with very massive molecular clouds,and a quasi-spherical amorphousγ-ray emitter with a sharp central brightening are observed in the *** the core of~0.5°,spatially associating with a region containing massive OB association(cygnus OB2)and a microquasar(cygnus X-3),as well as previously reported multi-teV sources,an enhanced concentration of UHEγ-rays is observed with 2 photons at energies above 1 *** general feature of the bubble,the morphology,and the energy spectrum,are reasonably reproduced by the assumption of a particle accelerator in the core,continuously injecting protons into the ambient medium.

关键词： cosmic rays γ-rays Interstellar medium Star cluster

low-loss and polarization insensitive 32×4 optical switch for ROADM appl.c.t.ons

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light(Science & Appl.c.t.ons) 2024年第5期13卷 875-884页

作者： Xiaotian Zhu Xiang Wang Yanlu Huang liyan Wu chunfei Zhao Mingzhu Xiao luyi Wang Roy Davidson Yanni Ou Brent E.little Sai t.chu Department of Physics City University of Hong KongTat Chee AvenueHong KongChina. QXP technologies Inc. NO.15th Shanglinyuan 1st RoadXi’anShaanxi 710119China. State Key laboratory of Information of Photonics and Optical communications School of Electronic EngineeringBeijing University of Posts and TelecommunicationsBeijing 100876China

Integrated switches play a crucial role in the development of reconfigurable optical add-drop multiplexers(ROADMs)that have greater flexibility and compactness,ultimately leading to robust single-chip *** decades of research on switches with various structures and platforms,achieving a balance between dense integration,low insertion loss(Il),and polarization-dependent loss(PDl)remains a significant *** this paper,we propose and demonstrate a 32×4 optical switch using high-index doped silica glass(HDSG)for ROADM *** switch is designed to route any of the 32 inputs to the express ports or drop any channels from 32 inputs to the target 4 drop ports or add any of the 4 ports to any of the 32 express *** switch comprises 188 MachZehnder Interferometer(MZI)type switch elements,88 optical vias for the 44 optical bridges,and 618 waveguidewaveguide crossings with three-dimensional(3D)*** 1550 nm,the fiber-to-fiber loss for each express channel is below 2 dB,and across the c and l bands,below 3 *** each input channel to all 4 drop/add channels at 1550 nm,the loss is less than 3.5 dB and less than 5 dB across the c and l *** PDls for all express and input channels to the 4 drop/add channels are below 0.3 dB over the c band,and the crosstalk is under−50 dB for both the c and l bands.

关键词： polarization ROADM optical

lE DEMI-SIclE, DE MOÏSE AU FIScUS IUDAIcUS. HIStOIRE D’UNE tÉlÉOlOGIE

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Journal of Ancient civilizations 2024年第1期39卷 73-98,124页

作者： Michaël Girardin Universitédu littoral.c.t. d’Opale

Many sources are brought together in scholarship in order to write the linear story of a specific tax,the half shekel tax paid each year by the Jews to the temple of Jerusalem and,then,confiscated by the fiscus Iudaicus in Roman *** do these sources refer to the same tax?In this paper,I defend the idea that the linearity of this story is a *** taxes were levied and justified by the memory of a Biblical tax,but they are all different in meaning,in administration and sometimes even in *** story is a political one:how to justify a tax in ancient Judaism?

关键词： didrachm fiscus Iudaicus half shekel Jerusalem temple Roman Judea taxation teleology

Origin of extension twinning-mediated static recrystallization and unique parallel alignment of(0001) poles to transverse direction in Mg-3Al-0.4Mn(mass%) alloy sheet

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Journal of Magnesium and Alloys 2023年第9期11卷 3200-3213页

作者： t.Nakata c.Xu l.Geng S.Kamado Nagaoka University of technology 1603-1KamitomiokaNagaoka 940-2188Japan School of Materials Science and Engineering Harbin Institute of technology Harbin 150001China

the origin of unique parallel alignment of(0001) poles to transverse direction(tD) was investigated using Mg-3Al-0.4Mn(mass%)alloy sheets rolled with different process conditions. When rolling was performed with intermediate reheating, the alloy showed a sluggish static recrystallization(SRX) behavior during post-annealing, facilitating the nucleation and growth of statically recrystallized grains from extension twins. this resulted in the apparent texture component with the parallel alignment of the(0001) poles to the tD, and the sheet exhibited good ductility for both the rolling direction(RD) and tD. In contrast, continuous rolling without intermediate reheating led to the formation of severely deformed regions near double twins. SRX was promoted at such regions, forming a typical basal textural feature with weak RD-split of the(0001) poles. Although extension twins were formed after the continuous rolling, SRX was facilitated at the severely deformed regions with double twins, and the formation of the unique alignment of the(0001) poles to the tD was suppressed. the RD-split texture led to the large elongation to failure along the RD, while it along the tD decreased owing to the narrow distribution of the(0001)poles toward the tD, resulting in the in-plane anisotropy in ductility.

关键词： Magnesium Rolling twinning Static recrystallization texture