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Advances and challenges in DFT-based energy materials design

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Chinese Physics B 2022年第10期31卷 34-52页

作者： jun Kang Xie Zhang Su-huai Wei Beijing Computational Science Research Center Beijing 100193China

The growing worldwide energy needs call for developing novel materials for energy *** initio density functional theory(DFT)calculations allow the understanding and prediction of material properties at the atomic scale,thus,play an important role in energy materials *** to the fast progress of computer power and development of calculation methodologies,DFT-based calculations have greatly improved their predictive power,and are now leading to a paradigm shift towards theory-driven materials *** aim of this perspective is to introduce the advances in DFT calculations which accelerate energy materials *** first present state-of-the-art DFT methods for accurate simulation of various key properties of energy *** we show examples of how these advances lead to the discovery of new energy materials for photovoltaic,photocatalytic,thermoelectric,and battery *** challenges and future research directions in computational design of energy materials are highlighted at the end.

关键词： density functional theory materials design energy applications

A compact X-band backward traveling-wave accelerating structure

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Nuclear Science and Techniques 2024年第5期35卷 13-29页

作者： Xian-Cai lin Hao Zha Jia-Ru Shi Qiang Gao Fang-jun Hu Qing-Zhu Li huai-Bi Chen Department of Engineering Physics Tsinghua UniversityBeijing 100084China Key Laboratory of Particle and Radiation Imaging(Tsinghua University) Ministry of EducationBeijing 100084China

Very high-energy electrons(VHEEs)are potential candidates for FLASH radiotherapy for deep-seated *** proposed a compact VHEE facility based on an X-band high-gradient high-power *** this study,we investigated and realized the first X-band backward traveling-wave(BTW)accelerating structure as the buncher for a VHEE facility.A method for calculating the parameters of single cell from the field distribution was introduced to simplify the design of the BTW ***-domain circuit equations were applied to calculate the transient beam parameters of the buncher in the unsteady state.A prototype of the BTW structure with a thermionic cathode-diode electron gun was designed,fabricated,and tested at high power at the Tsinghua X-band high-power test *** structure successfully operated with 5-MW microwave pulses from the pulse compressor and outputted electron bunches with an energy of 8 MeV and a pulsed current of 108 mA.

关键词： Backward traveling-wave accelerating structure Equivalent circuit model High-power test Very high-energy electron radiotherapy

On the Products Arising from the Kummer Conjecture

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Acta Mathematica Sinica,English Series 2012年第8期28卷 1677-1688页

作者： jun huai ZHANG Yuan YI Ping XI Research Center for Basic Science Xi'an Jiaotong University

Let q be a sufficiently large integer and X be a Dirichlet character modulo q. In this paper, we extend the product x（-1）=-1 L（1, X） with prime q, arising from the Kummer conjecture, to the products of some genera... 详细信息

关键词： Kummer conjecture I)irichlet L-function Dirichlet character

Task mapper and application-aware virtual machine scheduler oriented for parallel computing

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Journal of Zhejiang University-Science C(Computers and Electronics) 2012年第3期13卷 155-177页

作者： Jing ZHANG Xiao-jun CHEN jun-huai LI Xiang LI School of Computer Science and Engmeering Xi'an University of TechnologyXi'an 710048China State Key Laboratory for Manufacturing Systems Engineering Xi'an Jiaotong UniversityXi'an 710048China

We design a task mapper TPCM for assigning tasks to virtual machines, and an application-aware virtual machine scheduler TPCS oriented for parallel computing to achieve a high performance in virtual computing systems. To solve the problem of mapping tasks to virtual machines, a virtual machine mapping algorithm (VMMA) in TPCM is presented to achieve load balance in a cluster. Based on such mapping results, TPCS is constructed including three components: a middleware supporting an application-driven scheduling, a device driver in the guest OS kernel, and a virtual machine scheduling algorithm. These components are implemented in the user space, guest OS, and the CPU virtualization subsystem of the Xen hypervisor, respectively. In TPCS, the progress statuses of tasks are transmitted to the underlying kernel from the user space, thus enabling virtual machine scheduling policy to schedule based on the progress of tasks. This policy aims to exchange completion time of tasks for resource utilization. Experimental results show that TPCM can mine the parallelism among tasks to implement the mapping from tasks to virtual machines based on the relations among subtasks. The TPCS scheduler can complete the tasks in a shorter time than can Credit and other schedulers, because it uses task progress to ensure that the tasks in virtual machines complete simultaneously, thereby reducing the time spent in pending, synchronization, communication, and switching. Therefore, parallel tasks can collaborate with each other to achieve higher resource utilization and lower overheads. We conclude that the TPCS scheduler can overcome the shortcomings of present algorithms in perceiving the progress of tasks, making it better than schedulers currently used in parallel computing.

关键词： Virtual machine Virtualization Application-aware Parallel computing Virtual machine mapping Credit algorithm Virtual machine scheduling

Lipschitz estimates for commutator of fractional integral operators on non-homogeneous metric measure spaces

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Applied Mathematics(A Journal of Chinese Universities) 2020年第3期35卷 253-264页

作者： WANG Ding-huai ZHOU Jiang MA Bo-lin School of Mathematics and Statistics Anhui Normal UniversityWuhu 241000China College of Mathematics and System Sciences Xinjiang UniversityUrumqi 830046China College of Science and Information Engineering Jiaxing UniversityJiaxing 314001China

In this paper, the authors establish the(L^p(μ), L^q(μ))-type estimate for fractional commutator generated by fractional integral operators Tα with Lipschitz functions(b ∈ Lipβ(μ)),where 1 < p < 1/(α + β) and 1/q = 1/p-(α + β), and obtain their weak(L^1(μ), L^(1/(1-α-β))(μ))-type. Moreover, the authors also consider the boundedness in the case that 1/(α+β) < p < 1/α,1/α≤ p ≤∞ and the endpoint cases, namely, p = 1/(α + β).

关键词： Non-homogeneous space Fractional integral Lipschitz function Commutator Endpoint estimate

Effects of Time Delay on Multistability of Genetic Toggle Switch

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Chinese Journal of Chemical Physics 2015年第6期28卷 -页

作者： De-qing Zhu Hui-jun Jiang Zhong-huai Hou Department of Chemical Physics & Hefei National Laboratory for Physical Sciences at the Microscales iChEM University of Science and Technology of China Hefei 230026 China

The effect of time delay on a genetic toggle switch, whose undelayed dynamics shows low protein expression states (L-states), high expression states (H-states) and coexistence of them different transcription-factor binding rates α, is investigated by using the delayed stochastic simulation method. Interestingly, we find that the delay induces a transition from the coexistence state to L-state or H-state by suppressing the other state. Moreover, the phase diagram on the α-τ plane is obtained by extensive simulations. It is observed that, the coexistence state is remarkably narrowed by increasing delay time, and completely disappears above a triple-point-like point where direct transitions between H-state and L-state are possible.

关键词： Genetic toggle switch Delay Multistability

Some notes on numerical investigation of three cavitation models through a verification and validation procedure

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Journal of Hydrodynamics 2023年第1期35卷 185-190页

作者： lin-feng Deng Yun Long huai-yu Cheng Bin Ji State Key Laboratory of Water Resources and Hydropower Engineering Science Wuhan UniversityWuhan430072China Wuhan Second Ship Design and Research Institute Wuhan430064China

The present paper investigates the turbulent cavitating flow around the Clark-Y hydrofoil with special emphasis on the influence of cavitation models by verification and validation(V&V)*** solver coupled with the three major cavitation models(i.e.,Zwart-Gerber-Belamri,Schnerr and Sauer and full cavitation model,which are abbreviated to ZGB model,SS model and FC model respectively)is employed in this *** results indicate that the three cavitation models can properly reproduce the cavitation *** model and SS model give better prediction in the overall cavitation *** model exhibits an obvious under-estimation for the sheet cavity,and the predicted volume fraction is closely related to the turbulent *** verification and validation procedure is involved to quantitatively assess the accuracy of these three cavitation *** is indicated that the V&V procedure is suitable for the unsteady cavitating *** errors estimate is robust and conservative within the cavitation region,while gets closer to zero in the no-cavitation *** addition,ZGB model exhibits the highest overall accuracy among the three models,which further verifies its wide applicability.

关键词： Cavitating flow cavitation model verification and validation(V&V) error estimate

Characterizations and Photothermal Properties of Narrow Bandgap Conjugated Polymer Nanoparticles

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Chinese Journal of Polymer Science 2020年第8期38卷 814-818,I0005页

作者： Yu-lin Zhang jun-Tao Ren huai-Yu Gao Jia-Wei Liu Wen-Jie Xia Wen-Qiang Qiao Zhi-Yuan Wang State Key Laboratory of Fine Chemicals Department of Polymer Science&MaterialsSchool of Chemical EngineeringDalian University of TechnologyDalian 116024China Changchun Institute of Applied Chemistry Chinese Academy of SciencesChangchun 130022China Department of Chemistry Carleton UniversityOntario K1S 5B6Canada

Photothermal therapy(PTT)is a minimally invasive treatment that kills cancer cells by converting photon energy into *** past few decades have witnessed the booming development of photothermal materials,mainly focusing on precious metal nanomaterials and carbon nanomaterials,such as nanogold and silver and nanocarbon materials for near-infrared(NIR)light-triggered *** precious metals are expensive and potentially harmful to humans,exploration and development of a new type of photothermal materials has become a research hotspot in this ***,we report narrow bandgap conjugated polymer nanoparticles(PDPP NPs)based on pyrrolo[3,4-c]pyrrole-1,4-dione(DPP)with intense NIR absorption at 900 nm,as well as a photothermal energy conversion efficiency of 75%.This polymer nanoparticle is essentially non-toxic,as the cell viability of mouse remained more than 90%,even when the concentration of PDPP NPs was at 0.5 mg·mL^-1.

关键词： Conjugated polymer Nanoparticle Photothermal property Biotoxicity

Upregulation of UBAP2L in Bone Marrow Mesenchymal Stem Cells Promotes Functional Recovery in Rats with Spinal Cord Injury

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Current Medical Science 2018年第6期38卷 1081-1089页

作者： Guan-lin lin Huan WANG jun DAI Xiao LI Ming GUAN Qing DING huai-xi WANG Huang FANG Department of Orthopaedics Tongji HospitalTongji Medical CollegeHuazhong University of Science and TechnologyWuhan 430030China

Post-translational modifications of cellular proteins with ubiquitin or ubiquitin-like proteins regulate many cellular processes,such as cell proliferation,differentiation,apoptosis, signal transduction,intercellular immune recognition,inflammatory response,stress response,and DNA ***4/UBAP2L is an important member in the family of ubiquitin-like proteins,and its biological function remains *** study aimed to investigate the effect of UBAP2L on spinal cord injury (SCI).At first,rat bone marrow mesenchymal stem cells (BMSCs)were infected with adeno-associated virus to induce over-expression of ***,the infected BMSCs were transplanted into rats suffering from semi-sectioned *** results showed that the over-expression of Nice4 significantly promoted the proliferation and differentiation of BMSCs. In addition,the transplantation of infected BMSCs into the injured area of SCI rats improved the function repair of ***,the immunohistochemical and hematoxylin-eosin staining and RT-PCR results showed that the number of neuronal cells,oligodendrocytes,and astrocytes was significantly increased in the injured area,along with significantly upregulated expression ofcyclin D1 and p38 mitogen-activated protein kinase (MAPK).Meanwhile,the expression of caspase 3 protein was significantly *** conclusion,the over-expression of Nice4 gene can promote the functional recovery in SCI rats by promoting cell proliferation and inhibiting apoptosis. The results of this study indicate an alternative option for the clinical treatment of SCI.

关键词： bone marrow mesenchymal stem cells spinal cord injury ubiquitin-associated protein 2-like apoptosis proliferation