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The Algorithm of Chemical Species Analysis for Ab Intio Molecular Dynamics Simulations and Its Application

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Computers, Materials & Continua 2019年第6期59卷 995-1003页

作者： Zhiyi Han yugai huang Xiaoqiang Xie Ying Mei Bin Gu Jiangsu Key Laboratory for Optoelectronic Detection of Atmosphere and Ocean Nanjing University of Information Science and TechnologyNanjing210044China. Department of Chemistry Jiangsu Second Normal UniversityNanjing210013China Queen’s University BelfastNorthern IrelandBelfast BT71NNUnited Kingdom.

In ab initio molecular dynamics(AIMD)simulations of chemical reactions,it is important but difficult to identify the chemical species in the trajectory automatically and *** this paper,based on the chemical graph theory,an algorithm for molecular species identification,according to the molecular coordinates and empirical bond length database,is *** an example,the chemical species in condensed glycine at room temperature are investigated with our algorithm in *** chemical species,including canonical and zwitterionic glycine,their protonated and de-protonated states,and the free protons,are all identified,counted and recorded *** applications and further development of the algorithm are also discussed.

关键词： Chemical species graph theory algorithm AIMD simulations

Robust quantum secure direct communication with a quantum one-time pad over a collective-noise channel

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Science China(Physics,Mechanics & Astronomy) 2011年第5期54卷 942-947页

作者： GU Bin ZHANG ChengYi CHENG GuoSheng huang yugai College of Math and Physics Nanjing University of Information Science and Technology Nanjing 210044 China Photonic Technology Laboratory Nanjing University of lnformation Science and Technology Nanjing 210044 China School of Math and Physics Queen's University Belfast Belfast BT7 1NN U.K. jiangsu Institute of Education Nanjing 210013 China

We present two robust quantum secure direct communication (QSDC) schemes with a quantum one-time pad over a collective-noise channel. Each logical qubit is made up of two physical qubits and it is invariant over a collective-noise channel. The two photons in each logical qubit can be produced with a practically entangled source, i.e., a parametric down-conversion source with a beta barium borate crystal and a pump pulse of ultraviolet light. The information is encoded on each logical qubit with two logical unitary operations, which will not destroy the antinoise feather of the quantum systems. The receiver Bob can read out the sender's message directly with two single-photon measurements on each logical qubit, instead of Bell-state measurements, which will make these protocols more convenient in a practical application. With current technology, our two robust QSDC schemes are feasible and may be optimal ones.

关键词： quantum secure direct communication quantum one-time pad robust collective noise

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The Topology Sampling of H2SO4·NH3 with Meta-Dynamics Method

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Computers, Materials & Continua 2019年第8期61卷 701-710页

作者： yugai huang Yu Shang Wenqing Li Jiajing He Hairong Zhou Bin Gu Jiangsu Key Laboratory for Optoelectronic Detection of Atmosphere and Ocean Nanjing University of Information Science and TechnologyNanjing210044China Department of Chemistry Jiangsu Second Normal UniversityNanjing210013China Queen’s University BelfastNorthern IrelandBelfast BT71NNUK School of Applied Meteorology Nanjing University of Information Science and TechnologyNanjing210044China

The configurations of molecular clusters have significant impacts on their growth into fine particles in *** this paper,we explore the topology space of the structure of H2SO4·NH3 dimer with a novel sampling technique of meta-dynamics(MTD)method and ab initio molecular dynamics *** simulations are carried out at the temperatures of both 50 K and 242 K,which represent the typical high and low latitudes of *** results show that,compared with only traditional MD simulations,the structure samplings are significantly accelerated with MTD ***,more isomers of the dimer are discovered within the same simulation time *** addition,the results show that MTD is more efficient for circumstances with high temperature.

关键词： Structure sampling H2SO4 and NH3 meta-dynamics acceleration temperature effects

聚天青B/铜纳米复合物膜修饰电极用于葡萄糖的测定

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分析化学 2006年第8期34卷 1119-1121页

作者：黄余改王海燕胡效亚南京210013 扬州大学化学化工学院扬州大学化学化工学院扬州225002 江苏教育科学研究院江苏教育学院

采用电化学方法制备了聚天青B/铜纳米复合物膜修饰电极,研究了葡萄糖在该修饰电极上的氧化行为。讨论了利用该修饰电极测定葡萄糖的最佳条件。结果表明:在优化的条件下,葡萄糖浓度在10μmol/L;0 mmol/L范围内,响应电流与其浓度呈线性关... 详细信息

采用电化学方法制备了聚天青B/铜纳米复合物膜修饰电极,研究了葡萄糖在该修饰电极上的氧化行为。讨论了利用该修饰电极测定葡萄糖的最佳条件。结果表明:在优化的条件下,葡萄糖浓度在10μmol/L;0 mmol/L范围内,响应电流与其浓度呈线性关系,其回归方程为:I=0.226+0.047C,（r=0.993）,检出限为5μmol/L。该电极与聚天青B修饰电极相比,本法响应更为灵敏,线性范围更宽。

关键词：聚天青B/铜纳米复合物修饰电极葡萄糖

Quickly obtaining densely dispersed coherent particles in steel matrix and its related mechanical property

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International Journal of Minerals,Metallurgy and Materials 2025年第1期32卷 111-118页

作者： Xiaoxiao Wang Qingsong huang School of Chemical Engineering Sichuan UniversityChengdu 610065China

Densely distributed coherent nanoparticles(DCN)in steel matrix can enhance the work-hardening ability and ductility of steel *** the routes to this end can be generally classified into the liquid-solid route and the solid-solid ***,the formation of DCN structures in steel requires long processes and complex *** far,obtaining steel with coherent particle enhancement in a short time remains a bottleneck,and some necessary steps remain ***,we show a high-efficiency liquid-phase refining process reinforced by a dynamic magnetic ***-Y-Mn-O particles had an average size of around(3.53±1.21)nm and can be obtained in just around 180 *** small nanoparticles were coherent with the matrix,implying no accumulated dislocations between the particles and the steel *** findings have a potential application for improving material machining capacity,creep resistance,and radiation resistance.

关键词： ferritic steels coherent particles microstructure compression test work hardening

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Economic effect of China's carbon neutrality target under shared socioeconomic pathways

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Science China Earth Sciences 2025年第1期68卷 142-157页

作者： Zemiao LIU Xianjin huang Xinxian QI School of Geography and Ocean Science Nanjing University Key Laboratory of Carbon Neutrality and Territory Optimization Ministry of Natural Resources Frontiers Science Center for Critical Earth Material Cycling Nanjing University

Economic feasibility is crucial for achieving the carbon neutrality target. However, current integrated assessments often underestimate the economic impacts of mitigation policies due to the lack of consideration of their economic benefits. This study integrates a warming-labour productivity model with a typical integrated assessment model using shared socioeconomic pathways. It simulates China's economic development and carbon emission levels under both baseline and carbon-neutral policy scenarios, evaluating the economic costs and benefits of emission reduction policies aimed at achieving carbon neutrality. These findings reveal the following:(1) The economic costs of emission reduction policies are projected to peak between 2050 and 2060, ranging from 0.41% to 9.37% of total GDP in the baseline scenario, primarily due to increased energy prices and R&D investments. These costs are expected to decline rapidly after 2070.(2) China's carbon-neutral policies will mitigate global warming, with the economic benefits of mitigation projected to reach 5.65% to 17.24% of China's total GDP by 2100.(3) Lowcarbon scenarios SSP1 and SSP4 could significantly reduce initial economic costs and advance the onset of net economic gains to 2060. This integrated assessment confirms that China's carbon neutrality target offers substantial net economic benefits in the long term. To minimize initial economic costs, efforts should focus on enhancing consumption-side transitions, upgrading lowcarbon technologies, and adopting new energy sources.

关键词： Climate change China Carbon neutrality Economic effects Policy

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Tectonic modes of mantle convection and their implications for Earth's tectonic evolution based on three-dimensional numerical simulations

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Science China Earth Sciences 2025年第1期68卷 270-296页

作者： Song XIANG Jinshui huang Bingcheng WU School of Earth and Space Sciences University of Science and Technology of China CAS Center of Excellence in Comparative Planetary Studies

Five tectonic modes of mantle convection are obtained and analyzed with three-dimensional numerical models in a spherical shell domain. The five tectonic convective modes are non-plate mobile-lid, plate-like mobile-lid, episodic plate-like mobile-lid, episodic stagnant-lid, and stagnant-lid convective modes, respectively. The typical characteristics of these five tectonic modes and their numerical classification criteria based on plateness, mobility, and their standard deviations are presented and discussed. The results show that the yield stress of the lithosphere has profound effects on the tectonic convective *** the gradual increase of yield stress, the tectonic mode of mantle convection changes from one to another sequentially through the aforementioned five modes. Additionally, as the Rayleigh number increases, the range of yield stress for the platelike mobile-lid convective mode decreases, and the dimensionless transition stress between different tectonic modes ***, the dimensional transition stress between the non-plate mobile-lid convective mode and plate-like mobile-lid convective mode increases with the increase of Rayleigh number, but decreases between other tectonic modes. Furthermore, we find that the transition stress between different tectonic modes is inversely proportional to the internal heating rate, with the transition stress decreasing as the internal heating rate increases. The fitting analysis of the transition stress between tectonic modes shows that Earth's current plate tectonics correspond to a lithospheric yield stress of 150–250 MPa, which aligns with the strength of serpentinized mantle rock determined by experimental petrography. If the Archean mantle was 300°C warmer than it is today, then the Earth was in an episodic stagnant-lid convective mode. The tectonic evolution of the Earth's surface is closely related to the lithospheric strength and the process of thermal evolution. If the lithospheric strength w

关键词： Tectonic mode of mantle convection Plate-like mobile-lid convection Episodic plate-like mobile-lid convection Episodic stagnant-lid convection Plate tectonics and tectonic evolution of the Earth

Local-contrastive-learning machine with both generalization and adversarial robustness: A statistical physics analysis

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Science China(Physics,Mechanics & Astronomy) 2025年第1期Mechanics & Astronomy) .卷 109-123页

作者： Mingshan Xie Yuchen Wang Haiping huang PMI Lab School of Physics Sun Yat-sen University Guangdong Provincial Key Laboratory of Magnetoelectric Physics and Devices Sun Yat-sen University

Distinct from human cognitive processing, deep neural networks trained by backpropagation can be easily fooled by adversarial examples. To design a semantically meaningful representation learning, we discard backpropagation, and instead, propose a local contrastive learning, where the representations for the inputs bearing the same label shrink(akin to boson) in hidden layers,while those of different labels repel(akin to fermion). This layer-wise learning is local in nature, being biologically plausible.A statistical mechanics analysis shows that the target fermion-pair-distance is a key parameter. Moreover, the application of this local contrastive learning to MNIST benchmark dataset demonstrates that the adversarial vulnerability of standard perceptron can be greatly mitigated by tuning the target distance, i.e., controlling the geometric separation of prototype manifolds.

关键词： machine learning statistical mechanics adversarial robustness neural networks

Neuropeptide cholecystokinin:a key neuromodulator for hippocampal functions

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Neural Regeneration Research 2025年第7期20卷 1991-1992页

作者： Fengwen huang Stephen Temitayo Bello Department of Neuroscience City University of Hong KongKowloon TongHong Kong Special Administrative RegionChina Center for Regenerative Medicine and Health Hong Kong Institute of Science&InnovationChinese Academy of SciencesHong Kong Special Administrative RegionChina

Spatial memory is crucial for survival within external surroundings and wild *** hippocampus,a critical hub for spatial learning and memory formation,has received extensive investigations on how neuromodulators shape its functions(Teixeira et al.,2018;Zhang et al.,2024).However,the landscape of neuromodulations in the hippocampal system remains poorly understood because most studies focus on classical monoamine neuromodulators,such as acetylcholine,serotonin,dopamine,and *** neuropeptides,comprising the most abundant neuromodulators in the central nervous system,play a pivotal role in neural information processing in the hippocampal ***(CCK),one of the most abundant neuropeptides,has been implicated in regulating various physiological and neurobiological statuses(Chen et al.,2019).CCK-A receptor(CCK-AR)and CCK-B receptors(CCK-BR)are two key receptors mediating the biological functions of CCK,both of which belong to class-A sevenfold transmembrane G protein-coupled receptors(Nishimura et al.,2015).CCK-AR preferentially reacts to sulfated CCK,whereas CCK-BR binds both CCK and gastrin with similar affinities(Ding et al.,2022).The expression patterns of CCK-AR and CCK-BR are distinct,implying that CCK has various functions in target *** instance,CCK-AR is widely expressed in the GI and brain subregions and is hence implicated in the control of digestive function and satiety ***,CCK-BR is abundantly and widely distributed in the central nervous system,which majorly regulates anxiety,learning,and memory(Ding et al.,2022).However,the roles of endogenous CCK and CCK receptors in regulating hippocampal function at electrophysiological and behavioral levels have received less attention.

关键词： abundant functions modulator

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