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期刊论文 139

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High performance solid-state thermoelectric energy conversion via inorganic metal halide perovskites under tailored mechanical deformation

Lifu YAN, Lingling ZHAO, Guiting YANG, Shichao LIU, Yang LIU, Shangchao LIN

《能源前沿（英文）》 2022年 第16卷 第4期   页码 581-594 doi: 10.1007/s11708-022-0831-y

摘要： Solid-state thermoelectric energy conversion devices attract broad research interests because of their great promises in waste heat recycling, space power generation, deep water power generation, and temperature control, but the search for essential thermoelectric materials with high performance still remains a great challenge. As an emerging low cost, solution-processed thermoelectric material, inorganic metal halide perovskites CsPb(I1–xBrx)3 under mechanical deformation is systematically investigated using the first-principle calculations and the Boltzmann transport theory. It is demonstrated that halogen mixing and mechanical deformation are efficient methods to tailor electronic structures and charge transport properties in CsPb(I1–xBrx)3 synergistically. Halogen mixing leads to band splitting and anisotropic charge transport due to symmetry-breaking-induced intrinsic strains. Such band splitting reconstructs the band edge and can decrease the charge carrier effective mass, leading to excellent charge transport properties. Mechanical deformation can further push the orbital energies apart from each other in a more controllable manner, surpassing the impact from intrinsic strains. Both anisotropic charge transport properties andZT values are sensitive to the direction and magnitude of strain, showing a wide range of variation from 20% to 400% (with a ZT value of up to 1.85) compared with unstrained cases. The power generation efficiency of the thermoelectric device can reach as high as approximately 12% using mixed halide perovskites under tailored mechanical deformation when the heat-source is at 500 K and the cold side is maintained at 300 K, surpassing the performance of many existing bulk thermoelectric materials.

关键词： inorganic metal halide perovskites     mechanical deformation     thermoelectrics     first-principle calculations     Boltzmann transport theory    

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基于高κ/GaAs界面态起源的材料设计 Article

Weichao Wang,Cheng Gong,Ka Xiong,Santosh K.C.,Robert M. Wallace,Kyeongjae Cho

《工程（英文）》 2015年 第1卷 第3期   页码 372-377 doi: 10.15302/J-ENG-2015052

摘要：

为了满足微电子器件不断扩展到更小尺寸的需求，SiO2栅极介电层被高介电常量材料Hf(Zr)O2所替代，以尽可能减少流过介电薄膜的漏电流。然而，与高介电常量 (高κ) 电介质连接时，传统Si通道中的电子迁移率由于库仑散射、表面粗糙度散射、远程声子散射和介电电荷捕获而有所下降。III-V和Ge是两个有希望的候选材料，其迁移率均优于Si。尽管如此，与Si基界面相比，Hf(Zr)O2/III-V(Ge) 的界面结合更为复杂。成功制造高质量器件关键在于优化器件界面设计时对Hf(Zr)O2/III-V(Ge) 界面结合结构的理解与设计。因此，从原子尺度准确了解界面结合与界面态形成的机制变得尤为重要。在本文中，笔者利用第一性原理计算方法，对HfO2与GaAs之间的界面性质进行了研究。结果表明，隙间态主要由As—As二聚物键合、Ga部分氧化( 在3+和1+之间) 和Ga—悬挂键贡献。这些研究成果能为最优化界面钝化提供重要的指导意见。

关键词： 高迁移率器件     高&kappa     /III-V界面     界面态     第一性原理计算方法    

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Ammonia adsorption on graphene and graphene oxide: a first-principles study

Yue PENG, Junhua LI

《环境科学与工程前沿（英文）》 2013年 第7卷 第3期   页码 403-411 doi: 10.1007/s11783-013-0491-6

摘要： Motivated by the recent realization of graphene sensor to detect gas molecules that are harmful to the environment, the ammonia adsorption on graphene or graphene oxide (GO) was investigated using first-principles calculation. The optimal adsorption and orientation of the NH molecules on the graphene surfaces were determined, and the adsorption energies ( ) as well as the Mulliken charge transfers of NH were calculated. The for the graphene are small and seem to be independent of the sites and orientations. The surface epoxy or hydroxyl groups can promote the adsorption of NH on the GO; the enhancement of the for the hydroxyl groups is greater than that for the epoxy groups on the surface. The charge transfers from the molecule to the surfaces also exhibit the same trend. The Br?nsted acid sites and Lewis acid sites could stably exist on the GO with surface hydroxyl groups and on the basal, respectively.

关键词： graphene oxide     first-principles calculations     NH3 adsorption    

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New insights into mercury removal mechanism on CeO

Ling Li, Yu He, Xia Lu

《环境科学与工程前沿（英文）》 2018年 第12卷 第2期 doi: 10.1007/s11783-018-1007-1

摘要： First-principles calculations were performed to investigate the mechanism of Hg adsorption and oxidation on CeO (111). Surface oxygen activated by the reduction of Ce to Ce was vital to Hg adsorption and oxidation processes. Hg was fully oxidized by the surface lattice oxygen on CeO (111), without using any other oxidizing agents. HCl could dissociate and react with the Hg adatom on CeO (111) to form adsorbed Hg–Cl or Cl–Hg–Cl groups, which promoted the desorption of oxidized Hg and prevented CeO catalyst deactivation. In contrast, O–H and H–O–H groups formed during HCl adsorption consumed the active surface oxygen and prohibited Hg oxidation. The consumed surface oxygen was replenished by adding O into the flue gas. We proposed that oxidized Hg desorption and maintenance of sufficient active surface oxygen were the rate-determining steps of Hg removal on CeO -based catalysts. We believe that our thorough understanding and new insights into the mechanism of the Hg removal process will help provide guidelines for developing novel CeO -based catalysts and enhance the Hg removal efficiency.

关键词： Elemental mercury removal     Surface adsorption     Ceria     First-principles calculations    

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Performance and mechanism of carbamazepine removal by FeS-SO process: experimental investigation and DFT calculations

《环境科学与工程前沿（英文）》 2023年 第17卷 第9期 doi: 10.1007/s11783-023-1713-1

摘要：

● Synergistic removal of carbamazepine (CBZ) was obtained in the FeS-S2O82– process.

关键词： FeS     S2O82–     Carbamazepine     DFT calculations     Degradation routes    

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Mass and heat balance calculations and economic evaluation of an innovative biomass pyrolysis project

Quanyuan WEI, Yongshui QU, Tianwei TAN

《化学科学与工程前沿（英文）》 2011年 第5卷 第3期   页码 355-361 doi: 10.1007/s11705-010-0567-9

摘要： Biomass can be converted into flammable gas, charcoal, wood vinegar, wood tar oil and noncombustible materials with thermo-chemical pyrolysis reactions. Many factors influence these processes, such as the properties of the raw materials, and temperature control and these will affect the products that are produced. Based on the data from a straw pyrolysis demonstration project, the mass and heat balance of the biomass pyrolysis process were analyzed. The statistical product and service solutions (SPSS) statistical method was used to analyze the data which were monitored on-site. A cost-benefit analysis was then used to study the viability of commercializing the project. The analysis included net present value, internal rate of return and investment payback period. These results showed that the straw pyrolysis project has little risk, and will produce remarkable economic benefits.

关键词： mass balance     heat balance     biomass pyrolysis     economic benefit    

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Function and principle innovative design of mechanical products based on TRIZ/FA

YUAN Feng, WANG Tai-yong, NIE Hui-juan

《机械工程前沿（英文）》 2006年 第1卷 第3期   页码 350-355 doi: 10.1007/s11465-006-0031-1

摘要： Function and principle innovation is the ultimate innovation of a product. To achieve Function and principle innovation design of mechanical products, a new process model of function and principle solving is proposed, based on TRI

关键词： TRI     principle solving     product     principle innovation     ultimate innovation    

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China Launched the First Wastewater Resource Recovery Factory in Yixing

《环境科学与工程前沿（英文）》 2022年 第16卷 第1期 doi: 10.1007/s11783-021-1496-1

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Predictive calculations of gas solubility and permeability in glassy polymeric membranes: An overview

Matteo Minelli, Maria Grazia De Angelis, Giulio C. Sarti

《化学科学与工程前沿（英文）》 2017年 第11卷 第3期   页码 405-413 doi: 10.1007/s11705-017-1615-5

摘要： The possibility to evaluate in a predictive way the relevant transport properties of low molecular weight species, both gases and vapors, in glassy polymeric membranes is inspected in detail, with particular attention to the methods recently developed based on solid thermodynamic basis. The solubility of pure and mixed gases, diffusivity and permeability of single gases in polymer glasses are examined, considering in particular poly(2,6-dimethyl-1,4-phenylene oxide) as a relevant test case. The procedure clearly indicates what are the relevant physical properties of the polymer matrix and of the penetrants required by the calculations, which can be obtained experimentally through independent measurements. For gas and vapor solubility, the comparison with direct experimental data for mixed gases points out also the ability to account for the significant variations that solubility-selectivity experiences upon variations of pressure and/or feed composition. For gas and vapor permeability, the comparison with direct experimental data shows the possibility to account for the various different trends observed experimentally as penetrant pressure is increased, including the so-called plasticization behavior. The procedure followed for permeability calculations leads also to clear correlations between permeability and physical properties of both polymer and penetrant, based on which pure predictive calculations are reliably made.

关键词： solubility     permeability     glassy polymers     NELF model     diffusion    

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Sustainable intensification of agriculture in sub-Saharan Africa: first things first!

Bernard VANLAUWE, Achim DOBERMANN

《农业科学与工程前沿（英文）》 2020年 第7卷 第4期   页码 376-382 doi: 10.15302/J-FASE-2020351

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Principle of maximum entropy for reliability analysis in the design of machine components

Yimin ZHANG

《机械工程前沿（英文）》 2019年 第14卷 第1期   页码 21-32 doi: 10.1007/s11465-018-0512-z

摘要： We studied the reliability of machine components with parameters that follow an arbitrary statistical distribution using the principle of maximum entropy (PME). We used PME to select the statistical distribution that best fits the available information. We also established a probability density function (PDF) and a failure probability model for the parameters of mechanical components using the concept of entropy and the PME. We obtained the first four moments of the state function for reliability analysis and design. Furthermore, we attained an estimate of the PDF with the fewest human bias factors using the PME. This function was used to calculate the reliability of the machine components, including a connecting rod, a vehicle half-shaft, a front axle, a rear axle housing, and a leaf spring, which have parameters that typically follow a non-normal distribution. Simulations were conducted for comparison. This study provides a design methodology for the reliability of mechanical components for practical engineering projects.

关键词： machine components     reliability     arbitrary distribution parameter     principle of maximum entropy    

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Characterization of random stress fields obtained from polycrystalline aggregate calculations using multi-scale

Bruno SUDRET,Hung Xuan DANG,Marc BERVEILLER,Asmahana ZEGHADI,Thierry YALAMAS

《结构与土木工程前沿（英文）》 2015年 第9卷 第2期   页码 121-140 doi: 10.1007/s11709-015-0290-1

摘要： The spatial variability of stress fields resulting from polycrystalline aggregate calculations involving random grain geometry and crystal orientations is investigated. A periodogram-based method is proposed to identify the properties of homogeneous Gaussian random fields (power spectral density and related covariance structure). Based on a set of finite element polycrystalline aggregate calculations the properties of the maximal principal stress field are identified. Two cases are considered, using either a fixed or random grain geometry. The stability of the method w.r.t the number of samples and the load level (up to 3.5% macroscopic deformation) is investigated.

关键词： polycrystalline aggregates     crystal plasticity     random fields     spatial variability     correlation structure    

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General Optimal Trajectory Planning: Enabling Autonomous Vehicles with the Principle of Least Action

Heye Huang,Yicong Liu,Jinxin Liu,Qisong Yang,Jianqiang Wang,David Abbink,Arkady Zgonnikov,

《工程（英文）》 doi: 10.1016/j.eng.2023.10.001

摘要： This study presents a general optimal trajectory planning (GOTP) framework for autonomous vehicles (AVs) that can effectively avoid obstacles and guide AVs to complete driving tasks safely and efficiently. Firstly, we employ the fifth-order Bezier curve to generate and smooth the reference path along the road centerline. Cartesian coordinates are then transformed to achieve the curvature continuity of the generated curve. Considering the road constraints and vehicle dynamics, limited polynomial candidate trajectories are generated and smoothed in a curvilinear coordinate system. Furthermore, in selecting the optimal trajectory, we develop a unified and auto-tune objective function based on the principle of least action by employing AVs to simulate drivers’ behavior and summarizing their manipulation characteristics of “seeking benefits and avoiding losses.” Finally, by integrating the idea of receding-horizon optimization, the proposed framework is achieved by considering dynamic multi-performance objectives and selecting trajectories that satisfy feasibility, optimality, and adaptability. Extensive simulations and experiments are performed, and the results demonstrate the framework’s feasibility and effectiveness, which avoids both dynamic and static obstacles and applies to various scenarios with multi-source interactive traffic participants. Moreover, we prove that the proposed method can guarantee real-time planning and safety requirements compared to drivers’ manipulation.

关键词： Autonomous vehicle     Trajectory planning     Multi-performance objectives     Principle of least action    

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The First Attempt for Accounts of Environmental Chemistry and Technology Research

Jinyong Liu, Yin Wang, Haoran Wei

《环境科学与工程前沿（英文）》 2020年 第14卷 第5期 doi: 10.1007/s11783-020-1270-9

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工程项目供应链的委托-代理模型分析

吴育华,张庆民

《中国工程科学》 2008年 第10卷 第5期   页码 75-78

摘要：

从委托代理理论出发，对基于集成化供应链的委托-代理模型的一般形式进行讨论。在此基础上，结合工程项目集成化供应链中委托方和代理方的特点构建了工程项目供应链单期委托-代理模型和多阶段工程项目供应链声誉模型。

关键词： 委托-代理模型     激励模型     声誉模型     随机行走    

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标题 作者 时间 类型 操作

High performance solid-state thermoelectric energy conversion via inorganic metal halide perovskites under tailored mechanical deformation

Lifu YAN, Lingling ZHAO, Guiting YANG, Shichao LIU, Yang LIU, Shangchao LIN

期刊论文

基于高κ/GaAs界面态起源的材料设计

Weichao Wang,Cheng Gong,Ka Xiong,Santosh K.C.,Robert M. Wallace,Kyeongjae Cho

期刊论文

Ammonia adsorption on graphene and graphene oxide: a first-principles study

Yue PENG, Junhua LI

期刊论文

New insights into mercury removal mechanism on CeO

Ling Li, Yu He, Xia Lu

期刊论文

Performance and mechanism of carbamazepine removal by FeS-SO process: experimental investigation and DFT calculations

期刊论文

Mass and heat balance calculations and economic evaluation of an innovative biomass pyrolysis project

Quanyuan WEI, Yongshui QU, Tianwei TAN

期刊论文

Function and principle innovative design of mechanical products based on TRIZ/FA

YUAN Feng, WANG Tai-yong, NIE Hui-juan

期刊论文

China Launched the First Wastewater Resource Recovery Factory in Yixing

期刊论文

Predictive calculations of gas solubility and permeability in glassy polymeric membranes: An overview

Matteo Minelli, Maria Grazia De Angelis, Giulio C. Sarti

期刊论文

Sustainable intensification of agriculture in sub-Saharan Africa: first things first!

Bernard VANLAUWE, Achim DOBERMANN

期刊论文

Principle of maximum entropy for reliability analysis in the design of machine components

Yimin ZHANG

期刊论文

Characterization of random stress fields obtained from polycrystalline aggregate calculations using multi-scale

Bruno SUDRET,Hung Xuan DANG,Marc BERVEILLER,Asmahana ZEGHADI,Thierry YALAMAS

期刊论文

General Optimal Trajectory Planning: Enabling Autonomous Vehicles with the Principle of Least Action

Heye Huang,Yicong Liu,Jinxin Liu,Qisong Yang,Jianqiang Wang,David Abbink,Arkady Zgonnikov,

期刊论文

The First Attempt for Accounts of Environmental Chemistry and Technology Research

Jinyong Liu, Yin Wang, Haoran Wei

期刊论文

工程项目供应链的委托-代理模型分析

吴育华,张庆民

期刊论文