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面向铁电相变的机器学习:基于图卷积神经网络的分子动力学模拟

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物理学报 2024年第8期73卷 273-286页

作者：欧阳鑫健张岩星王之龙张锋陈韦嘉庄园揭晓刘来君王大威西安交通大学电子与信息学部微电子学院西安710049 河南师范大学物理学院新乡453007 桂林理工大学材料科学与工程学院桂林541004

铁电材料广泛应用于功能器件中,对铁电体进行方便、准确的理论建模,是一个长期被关注的问题.本文提出了一种基于图卷积神经网络的铁电相变模拟方法,利用图卷积神经网络对铁电材料的势能面进行原子层面的建模,并将得到的神经网络势函数... 详细信息

铁电材料广泛应用于功能器件中,对铁电体进行方便、准确的理论建模,是一个长期被关注的问题.本文提出了一种基于图卷积神经网络的铁电相变模拟方法,利用图卷积神经网络对铁电材料的势能面进行原子层面的建模,并将得到的神经网络势函数作为计算器,以驱动大体系的分子动力学模拟.给定原子位置,训练好的图卷积神经网络能够给出势能的高精度预测,达到每原子1 meV级别,与从头算(ab inito)精度基本相当,同时在计算速度上相比从头算方法有数个数量级的提升.得益于神经网络的高精度和快速预测能力,结合分子动力学模拟,本文对两种不同类型的铁电材料——GeTe和CsSnI3进行研究,成功模拟了它们随温度发生的结构相变,模拟结果和实验相符合.这些结果说明了图卷积神经网络在铁电体建模和相变模拟应用中的准确性和可靠性,为铁电体的理论探索提供了一个通用建模方法.

关键词：铁电相变机器学习势函数

Definition and Classification of Low-Resistivity Oil Zones

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Journal of China University of Mining and Technology 2006年第2期16卷 228-232页

作者： liu Shuang-lian liu jun-lai LI Hao ZHOU Yong-sheng State Key Laboratory of Geological Processes and Mineral Resources China University of Geosciences Beijing 100083 China Key Laboratory of Lithosphere Tectonics and Lithoprobing Techology of Ministry of Education China University of Geosciences Beijing 100083 China Exploration and Production Research Institute SINOPEC Beijing 100083 China China University of Petroleum Beijing 102249 China Exploration and Production Research Institute PetroChina Beijing 100083 China

Although the analysis of the microcosmic mechanism for low-resistivity oil zones has received much attention in China, the intrinsic relationship between low-resistivity oil zones and geological background is still under-developed. Based on the geology and logging analysis, we redefine low-resistivity oil zones. According to their genesis, low-resis- tivity oil zones can be distinguished as five different classes: low-resistivity oil zones formed by tectonic settings, by depositional settings, by diagenetic settings, by invaded settings and those which are formed by the compounding geneses respectively. We make the following observations from this study on the definition and classification of low-resistivity oil zones: 1) A low-resistivity oil reservoir has macroscopic and microscopic unity. 2) The genesis of low-resistivity oil zones varies with the type of petroliferous basin. 3) Some low-resistivity oil zones can be forecasted based on the geological study results. 4) The results in this paper suggest that well logging information is generated from two cause mechanisms, the geophysical factors and the geological setting. Future studies on the geological background cause mechanism and the theory of well logging information will enrich the theory of logging geology and improve the ability to forecast oil zones.

关键词： low-resistivity oil zone geologic background genesis classification

A 65-year-old man with infratentorial diffuse encephalopathy and hydrocephalus

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Chinese Medical Journal 2011年第11期124卷 1758-1760页

作者： FENG Yan-qing GUO Ning liu jun-xiu lai Rong CHEN Xi HUANG Fan Department of Neurology First Affiliated Hospital of Sun Yat-senUniversity Guangzhou Guangdong 510080 China

Tuberculous encephalopathy （TBE） is an important diagnosis in countries with a high prevalence of tuberculosis. TBE is a life-threatening condition but rarely reported in the modern literature. We reported a case of a man with extensive parenchymal lesions involving the brainstem and right cerebellar hemisphere that resolved after treatment. The clinical, laboratory and pathological features of this case are highlighted and the pathogenesis is discussed.

关键词： tuberculous encephalopathy hydrocephalus

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钨锆基多元活性破片制备工艺与动态性能研究

火工品 2024年第1期 60-64页

作者：王志云石艳松束庆海魏荣攀吴绍镖刘来君桂林理工大学材料科学与工程学院广西桂林541000 北京理工大学材料学院北京100081 国营长虹机械厂广西桂林541000

为探究制备工艺参数对多元活性破片力学性能的影响,以W、Zr和聚四氟乙烯(PTFE)为原料制备了多元活性破片,分析了制备过程中混粉球料比、成型压力、保压时间以及烧结温度对破片力学性能的影响,得到了钨锆基多元活性破片的最优制备工艺:... 详细信息

为探究制备工艺参数对多元活性破片力学性能的影响,以W、Zr和聚四氟乙烯(PTFE)为原料制备了多元活性破片,分析了制备过程中混粉球料比、成型压力、保压时间以及烧结温度对破片力学性能的影响,得到了钨锆基多元活性破片的最优制备工艺:混粉球料比为2∶1;成型压力为20 MPa;保压时间为5 min;烧结温度为400℃。研究了破片在不同应变率加载下的动态力学性能,拟合得到材料的本构方程。利用弹道枪试验验证了破片对典型目标的毁伤效果,检靶结果表明钨锆基多元活性破片具有一定的侵彻能力以及释能毁伤效果。

关键词：钨锆基活性破片制备工艺力学性能毁伤效果

Power Flow Analytical Solutions and Multi-dimensional Voltage Stability Boundaries Based on Multivariate Quotient-difference Method

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CSEE Journal of Power and Energy Systems 2024年第3期10卷 1168-1178页

作者： Chengxi liu Qiupin lai School of Electrical Engineering and Automation Wuhan UniversityWuhan 430072China Hubei Engineering and Technology Research Center for AC/DC Intelligent Distribution Network Wuhan 430072China IEEE

This paper proposes a novel Multivariate Quotient-Difference(MQD)method to obtain the approximate analytical solution for AC power flow ***,in the online environment,the power flow solutions covering different operating conditions can be directly obtained by plugging values into multiple symbolic variables,such that the power injections and consumptions of selected buses or areas can be independently *** method first derives a power flow solution through a Multivariate Power Series(MPS).Next,the MQD method is applied to transform the obtained MPS to a Multivariate Pad´e Approximants(MPA)to expand the Radius of Convergence(ROC),so that the accuracy of the derived analytical solution can be significantly *** addition,the hypersurface of the voltage stability boundary can be identified by an analytical formula obtained from the coefficients of *** direct method for power flow solutions and voltage stability boundaries is fast for many online applications,since such analytical solutions can be derived offline and evaluated online by only plugging values into the symbolic variables according to the actual operating *** proposed method is validated in detail on New England 39-bus and IEEE 118-bus systems with independent load variations in multi-regions.

关键词： Analytical power flow solution multivariate power series multivariate Padéapproximants multivariate quotient-difference multi-dimensional voltage stability boundary

Remote sensing image encryption algorithm utilizing 2D Logistic memristive hyperchaotic map and SHA-512

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Science China(Technological Sciences) 2024年第5期67卷 1553-1566页

作者： lai Qiang liu Yuan YANG Liang School of Electrical and Automation Engineering East China Jiaotong UniversityNanchang330013China

The two-dimensional Logistic memristive hyperchaotic map(2D-LMHM)and the secure hash SHA-512 are the foundations of the unique remote sensing image encryption algorithm(RS-IEA)suggested in this *** proposed map is formed from the improved Logistic map and the memristor,which has wide phase space and hyperchaotic range and is exceptionally excellent to be utilized in specific *** proposed image algorithm uses the permutation-assignment-diffusion *** generates two position matrices in a progressive manner to achieve an efficient random exchange of pixel positions,assignment is carried through on the image pixels of the permutated image to entirely remove the original image information,strengthening the relationship between permutation and diffusion,and loop diffusion in two different directions can use subtle changes of pixels to affect the whole *** random key and plain-image SHA-512 hash values are used to produce an additional key,which is then utilized to figure out the permutation parameters and the initial value of a chaotic *** experimental results with the average NPCR=99.6094%(NPCR:number of pixels change rate),average UACI=33.4638%(UACI:unified average changing intensity),100%pass rate of the targets in the test set,the average correlation coefficient is 0.00075,and the local information entropy is 7.9025,which shows that the algorithm is able to defend against a variety of illegal attacks and provide more trustworthy protection than some of the existing state-of-the-art algorithms.

关键词： chaos memristive hyperchaotic map remote sensing SHA-512 image encryption RS-IEA

Enhanced thermoelectric performance enabled by compositing ZrO_(2)in n-type SiGe alloy with low thermal conductivity

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Rare Metals 2024年第3期43卷 1167-1176页

作者： Meng-Fei Wang Hua-jun lai Ji-Sheng Liang jun-Liang Chen Wang-Yang Ding Qi Zhou Ying Peng Cheng-Yan liu Lei Miao Guangxi Key Laboratory for Relativity Astrophysics State Key Laboratory of Featured Metal Materials and Life-Cycle Safety for Composite StructuresSchool of Physical Science and TechnologyGuangxi UniversityNanning530004China Guangxi Academy of Sciences Nanning530007China Key Laboratory of Information Material Engineering Research Center of Electronic Information Materials and DevicesGuilin University of Electronic TechnologyMinistry of EducationGuilin541004China Guangxi Key Laboratory of Precision Navigation Technology and Application School of Information and CommunicationGuilin University of Electronic TechnologyGuilin541004China

SiGe-based thermoelectric(TE)materials have gained increasing interests due to their low maintenance costs,environmental friendliness and long ***,the intrinsically high thermal conductivity of Si-based materials also results in poor TE *** this investigation,a zirconia(ZrO_(2))composite strategy was applied to an n-type SiGe alloy,tremendously elevating its TE *** mechanical alloying and spark plasma sintering(SPS)processes,the ZrO_(2)induced the formation of nanopores in the SiGe matrix via phosphorus ***,such increase in porosity enhanced the phonon scattering and dramatically suppressed lattice thermal conductivity,from 2.83 to 1.59 W·m^(-1)·K^(-1)at 873 ***,reduced phosphorus doping led to an increase in Seebeck coefficients and a relatively minor decrease in electrical conductivity,The power factor didn't deteriorate significantly,either,as its maximum of~3.43 mW·m^(-1-)K^(-2)was achieved at 873 K with(Si_(0.8)Ge_(0.2))_(0.097)P_(0.03)(ZrO_(2))_(0.003).In short,a peak figure of merit(ZT)of~1.27 at 873 K and an average ZT~0.7 from 323 to 873 K were *** study demonstrates that the electrical and thermal transportation of SiGe material can be synergistically tuned by compositing ZrO_(2),illustrating a novel strategy to optimize the TE properties of bulk materials.

关键词： Thermoelectric SiGe alloy ZrO2 composting P element adsorption nanopores

Numerical investigation of non-uniform temperature fields for proppant and fluid phases in supercritical CO_(2)fracturing

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Particuology 2024年第7期90卷 149-163页

作者： Boyu liu jun Yao Research Center of Multiphase Flow in Porous Media China University of Petroleum(East China)Qingdao 266000China

The non-uniform temperature distribution in supercritical CO_(2)(Sc-CO_(2))fracturing influences the density,viscosity,and volume expansion or shrinkage rate of Sc-CO_(2),impacting proppant *** study presents a coupled computational fluid dynamics-discrete element method and heat transfer model to examine the effects of proppant bed shape and the heat transfers of proppant-wall,proppant-fluid,and fluid-wall on the fluid and proppant temperature *** Sc-CO_(2)volume expansion is assessed under various temperature conditions by evaluating the volume-averaged Sc-CO_(2)*** factors,including proppant size,shape,thermal conductivity,concentration,temperature difference,and injection velocity,are carefully analyzed to elucidate their *** findings elucidate the existence of four distinct zones in the fluid temperature *** zone exhibits different magnitudes of temperature change under diverse conditions and undergoes dynamic transformations with the development of the proppant *** fluid-wall heat transfer and the fluid temperatures in Zones C and D are significantly subject to the fluid injection velocity(governing the heating duration),the temperature difference between fluid and formation(impacting the magnitude of heat flux),and the proppant bed shape(controlling the effective heating area).Additionally,the proppant-wall and proppant-fluid heat transfers determine the temperatures of both the proppant bed and the fluid within Zone B,showing a strong correlation with proppant thermal conductivity,proppant size,injection velocity,and temperature *** proposed coupled model provides valuable insights into the temperature distributions and flow behaviors of temperature-dependent fracturing fluids and proppants.

关键词： CFD-DEM Heat transfer Compressible fluid CO_(2)sequestration Proppant transport

A Novel Design of a Pre-separation Panel Structure to Protect Against the Impact of an Explosion in an Aircraft Plenum Chamber

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Acta Mechanica Solida Sinica 2024年第1期37卷 166-180页

作者： Zongxing liu Xiang Yang jun liu School of Aeronautics Northwestern Polytechnical UniversityXi'an 710072China COMAC Shanghai Aircraft Design and Research Institute Shanghai 201210China

To reduce the damage of the pressurizing panel structure of a fuselage caused by an explosion at the“least risk bomb location”in an aircraft structure,a new pre-separation panel structure was designed to resist blast ***,the dynamic strain response and morphology of impact damage of the new pre-separation panel were measured in an impact damage ***,the commercial software LS-DYNA was used to calculate the propagation of the blast shock wave,and the results were compared with empirical equations to verify the rationality of the numerical calculation ***,the fluid–structure coupling method was used to calculate the damage process of the pre-separation panel structure under the impact of an explosion wave and an impact *** calculated results were in good agreement with the test results,which showed the rationality of the calculation method and the *** residual strength of the damaged pre-separation panel was significantly higher than that of the original damaged *** results show that the new pre-separation panel structure is reasonable and has certain significance for guiding the design of plenum chambers with strong resistance to implosion for aircraft fuselages.

关键词： Pre-separation panel structure Explosive response Residual strength Aircraft plenum chamber Least risk bomb location