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Effects of ancillary ligands in acceptorless benzyl alcohol dehydrogenation mediated by phosphine-free cobalt complexes

《化学科学与工程前沿（英文）》 2023年 第17卷 第3期   页码 314-325 doi: 10.1007/s11705-022-2219-2

摘要： Acceptorless alcohol dehydrogenation stands out as one of the most promising strategies in hydrogen storage technologies. Among various catalytic systems for this reaction, cost-effective molecular catalysts using phosphine-free ligands have gained considerable attention. However, the central challenge for using non-precious metals is to overcome the propensity of reacting by one-electron pathway. Herein, we synthesized a phosphine-free η5-C5Me5-Co complex by using the metal–ligand cooperative strategy and compared its activity with analogous catalysts toward acceptorless alcohol dehydrogenation. The catalyst showed excellent performance with a turnover number of 130.4 and a selectivity close to 100%. The improved performance among the class of η5-C5Me5-Co complexes could be attributed to the more accessible Co center and its cooperation with the redox-active ligand. To further study the systematic structure-activity relationship, we investigated the electronic structures of η5-C5Me5-Co complexes by a set of characterizations. The results showed that the redox-active ligand has a significant influence on the η5-C5Me5-Co moiety. In the meantime, the proximal O−/OH group is beneficial for shuttling protons. For the catalytic cycle, two dehydrogenation scenarios were interrogated through density functional theory, and the result suggested that the outer-sphere pathway was preferred. The formation of a dihydrogen complex was the rate-determining step with a ΔG value of 16.9 kcal∙mol‒1. The electron population demonstrated that the η5-C5Me5 ligand played a key role in stabilizing transition states during dehydrogenation steps. This work identified the roles of vital ligand components to boost catalytic performance and offered rationales for designing metal–ligand cooperative nonprecious metal complexes.

关键词： acceptorless alcohol dehydrogenation     η5-C5Me5-Co     metal–ligand cooperation     theoretical calculation    

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A review on different theoretical models of electrocaloric effect for refrigeration

《能源前沿（英文）》 2023年 第17卷 第4期   页码 478-503 doi: 10.1007/s11708-023-0884-6

摘要： The performance parameters for characterizing the electrocaloric effect are isothermal entropy change and the adiabatic temperature change, respectively. This paper reviews the electrocaloric effect of ferroelectric materials based on different theoretical models. First, it provides four different calculation scales (the first-principle-based effective Hamiltonian, the Landau-Devonshire thermodynamic theory, phase-field simulation, and finite element analysis) to explain the basic theory of calculating the electrocaloric effect. Then, it comprehensively reviews the recent progress of these methods in regulating the electrocaloric effect and the generation mechanism of the electrocaloric effect. Finally, it summarizes and anticipates the exploration of more novel electrocaloric materials based on the framework constructed by the different computational methods.

关键词： electrocaloric effect     effective Hamiltonian     phase-field modeling     different theoretical models    

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Explicit finite element method for calculation and analysis to the elasto-plastic dynamic response of

LI Liang, DU Xiuli, LI Liyun, ZHAO Chenggang

《结构与土木工程前沿（英文）》 2007年 第1卷 第4期   页码 436-442 doi: 10.1007/s11709-007-0059-2

摘要： In order to describe the elasto-plastic dynamic response of fluid-saturated porous media, the incremental elasto-plastic wave propagation equations of fluid-saturated porous media are developed by the fundamental theory of continuum mechanics and appointing to the characteristic of fluid-saturated porous media. Then, the space discretization of these equations is performed to get their Galerkin formula. At last, the time discretization of this formula is carried out with the integral method which consists of central difference method and Newmark constant average acceleration method to get the explicit time integral formula for solving the wave propagation equations of porous media. On the basis of the integral formula mentioned above, the time-domain explicit finite element method is developed for calculation and analysis of the elasto-plastic dynamic response of fluid-saturated porous media. In this method, the decoupling technique is adopted and it does not need to solve simultaneous linear equations in each time step, so the computational effort and memory requirement can be reduced considerably by using this method.

关键词： discretization     computational     calculation     integral     requirement    

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太阳电池填充因子随日照强度变化的理论分析与计算

丁金磊,程晓舫,翟载腾,查珺,茆美琴

《中国工程科学》 2007年 第9卷 第6期   页码 82-87

摘要：

根据太阳电池直流模型和最大功率点数学条件，推出短路电流、开路电压、最大功率点电流和电压 以及填充因子随日照强度变化的数学关系式；并选取２个电池分别计算出在不同日照强度下上述电池参数随日 照强度的变化率。验证了短路电流和最大功率点电流是近似跟日照强度成正比，开路电压和最大功率点电压是 近似跟日照强度的自然对数成正比。并提出了填充因子随日照强度的变化关系不具有简单的函数形式，而对不 同的太阳电池其变化关系也迥异。最后用Multisim的模拟结果检验了理论分析计算的正确性。

关键词： 太阳电池     日照强度     输出特性     填充因子    

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NOx removal by non-thermal plasma reduction: experimental and theoretical investigations

《化学科学与工程前沿（英文）》 2022年 第16卷 第10期   页码 1476-1484 doi: 10.1007/s11705-022-2165-z

摘要： Green and efficient NOx removal at low temperature is still desired. NOx removal via non-thermal plasma (NTP) reduction is one of such technique. This work presents the experimental and theoretical study on the NOx removal via NTP reduction (NTPRD) in dielectric barrier discharge reactor (DBD). The effect of O2 molar fraction on NOx species in the outlet of DBD, and effects of NH3/NO molar ratio and discharge power of DBD on NOx removal efficiency are investigated. Results indicate that anaerobic condition and higher discharge power is beneficial to direct removal of NOx, and the NOx removal efficiency can be up to 98.5% under the optimal operating conditions. It is also found that adding NH3 is favorable for the reduction of NOx to N2 at lower discharge power. In addition, the NOx removal mechanism and energy consumption analysis for the NTPRD process are also studied. It is found that the reduced active species ( N∗, N−, N+, N2∗, NH2+, etc.) generated in the NTPRD process play important roles for the reduction of NOx to N2. Our work paves a novel pathway for NOx removal from anaerobic gas in industrial application.

关键词： ${\rm{NO}}_x $ removal     NTP reduction     mechanism     energy consumption    

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Application of an efficient stochastic calculation method on the seismic analysis of an isolated structure

Wei GUO, Zhiwu YU

《结构与土木工程前沿（英文）》 2012年 第6卷 第4期   页码 379-384 doi: 10.1007/s11709-012-0180-8

摘要： An isolated structure often possesses distinct non-proportional damping characteristics. However, traditional seismic calculation theory and methods are derived based on the assumption that damping is proportional. Based on this drawback, a new, more efficient stochastic calculation method, an improvement on the pseudo-excitation method, is introduced. This method is then applied to the seismic analysis of an isolated structure. By comparing it with the forced decoupling, matrix inversion and iteration methods, it is shown that the presented method can produce accurate results while increasing the efficiency of the stochastic analysis. Moreover, the calculation process of the seismic response of an isolated structure is convergent. Based on the results of the example presented in this paper, the given method is applicable to the seismic analysis of an isolated structure and can be utilized in practice.

关键词： isolated structure     stochastic response     non-proportional damping     efficient     accurate     pseudo-excitation method    

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Thermal transport properties of monolayer phosphorene: a mini-review of theoretical studies

Guangzhao QIN, Ming HU

《能源前沿（英文）》 2018年 第12卷 第1期   页码 87-96 doi: 10.1007/s11708-018-0513-y

摘要： Phosphorene, a two-dimensional (2D) elemental semiconductor with a high carrier mobility and intrinsic direct band gap, possesses fascinating chemical and physical properties distinctively different from other 2D materials. Its rapidly growing applications in nano-/opto-electronics and thermoelectrics call for fundamental understanding of the thermal transport properties. Considering the fact that there have been so many studies on the thermal transport in phosphorene, it is on emerging demand to have a review on the progress of previous studies and give an outlook on future work. In this mini-review, the unique thermal transport properties of phosphorene induced by the hinge-like structure are examined. There exists a huge deviation in the reported thermal conductivity of phosphorene in literature. Besides, the mechanism underlying the deviation is discussed by reviewing the effect of different functionals and cutoff distance in calculating the thermal transport properties of phosphorene. It is found that the (vdW) interactions play a key role in the formation of resonant bonding, which leads to long-ranged interactions. Taking into account of the vdW interactions and including the long-ranged interactions caused by the resonant bonding with large cutoff distance are important for getting the accurate and converged thermal conductivity of phosphorene. Moreover, a fundamental insight into the thermal transport is provided based on the review of resonant bonding in phosphorene. This mini-review summarizes the progress of the thermal transport in phosphorene and gives an outlook on future horizons, which would benefit the design of phosphorene based nano-electronics.

关键词： thermal transport     phosphorene     resonant bonding    

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Prediction of the theoretical and semi-empirical model of ambient temperature

Foued CHABANE,Noureddine MOUMMI,Abdelhafid BRIMA,Abdelhafid MOUMMI

《能源前沿（英文）》 2016年 第10卷 第3期   页码 268-276 doi: 10.1007/s11708-016-0413-y

摘要： It is well known that the ambient temperature is a sensitive parameter which has a great effect on biology, technology, geology and even on human behavior. A prediction is a statement about an uncertain event. It is often, but not always, based upon experience or knowledge. Although guaranteed accurate information about the future is in many cases impossible, prediction can be useful to assist in making plans about possible developments. As a result, temperature profiles can be developed which accurately represent the expected ambient temperature exposure that this environment experiences during measurement. The ambient temperature over time is modeled based on the previous and data and using a Lagrange interpolation. To observe the comprehensive variation of ambient temperature the profile must be determined numerically. The model proposed in this paper can provide an acceptable way to measure the change in ambient temperature.

关键词： ambient temperature     environment     correlation     theoretical model     semi-empirical    

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The calculation of equivalence factor for ecological footprints in China: a methodological note

Moucheng LIU,Wenhua LI,Dan ZAHNG,Ning SU

《环境科学与工程前沿（英文）》 2015年 第9卷 第6期   页码 1015-1024 doi: 10.1007/s11783-014-0670-0

摘要： The Ecological Footprint (EF), a physical indicator to measure the extent of humanity’s use of natural resources, has gained much attention since it was first used by Wackernagel and Rees in 1996. In order to appraise land area types with different levels of productivity, they introduced the concept of an equivalence factor. This relates to the average primary biomass productivities of different types of land (i.e. arable land, pasture, forest, water/fishery, built-up land and fossil energy land) to the regional average primary biomass productivity of all land types in a given year. Hence, the equivalence factor is an important parameter in the EF model and it directly affects the reliability of all results. Thus, this article calculates equivalence factors on the national and provincial levels in China based on Net Primary Production (NPP) from MODIS 1 km data in 2008. Firstly, based on the Light Utility Efficiency and CASA model, the NPP of different biologically productive lands of China and of different provinces was calculated. Secondly, China’s equivalence factor for 6 land area types was calculated based on NPP: arable land and built-up land has an equivalence factor of 1.71, forest and fossil energy land has a factor of 1.41, pasture has a factor of 0.44 and water/fishery 0.35; Finally, the equivalence factor of 6 land area types in different provinces was also calculated. The NPP of each ecosystem type varies along with the equivalence factor in different provinces. However, the ranking of the equivalence factors in different provinces remain the same, with that of arable land being the largest, and the water/fishery being the smallest.

关键词： ecological footprint     equivalence factor     net primary production     biological capacity     land types    

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Theoretical and technological exploration of deep

Heping XIE, Yang JU, Shihua REN, Feng GAO, Jianzhong LIU, Yan ZHU

《能源前沿（英文）》 2019年 第13卷 第4期   页码 603-611 doi: 10.1007/s11708-019-0643-x

摘要： Mining industries worldwide have inevitably resorted to exploiting resources from the deep underground. However, traditional mining methods can cause various problems, e.g., considerable mining difficulty, environmental degradations, and frequent disastrous accidents. To exploit deep resources in the future, the concept of mining must be reconsidered and innovative new theories, methods, and technologies must be applied. To effectively acquire coal resources deeper than 2000 m, new theoretical and technological concepts about deep fluidized mining are required. The limits of mining depth need to be broken to acquire deep-coal resources in an environmentally friendly, safe, and efficient manner. This is characterized by ‘There are no coal on the ground and no men in the coal mine’. First, this paper systematically explains deep fluidized coal mining. Then, it presents a new theoretical concept, including the theories of mining-induced rock mechanics, three-field visualization, multi-physics coupling for transformation, and mining, transformation and transport. It also presents key technological concepts, including those of intelligent, unmanned, and fluidized mining. Finally, this paper presents a strategic roadmap for deep fluidized coal mining. In summary, this paper develops new theoretical and technological systems for accomplishing groundbreaking innovations in mining technologies of coal resources in the deep underground.

关键词： coal resource     deep in situ     fluidized mining     theoretical system     key technologies     strategic roadmap    

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Unified calculation method and its application in determining the uniaxial mechanical properties of concrete

Faxing DING, Xiaoyong YING, Linchao ZHOU, Zhiwu YU

《结构与土木工程前沿（英文）》 2011年 第5卷 第3期   页码 381-393 doi: 10.1007/s11709-011-0118-6

摘要： This paper presents a unified calculation method and its application in determining the uniaxial mechanical properties of concrete with concrete strengths ranging from 10 to 140 MPa. By analyzing a large collection of test results of the uniaxial mechanical properties of normal-strength, high-strength and super high-strength concrete in China and performing a regression analysis, unified calculation formulas for the mechanical indexes of concrete are proposed that can be applied to various grades of concrete for determining the size coefficient, uniaxial compressive strength, uniaxial tensile strength, elastic modulus, and strain at peak uniaxial compression and tension. Optimized mathematical equations for the nonlinear stress-strain relationship of concrete, including the ascending and descending branches under uniaxial stress, are also established. The elastic modulus is almost constant throughout the elastic stage for the ascending branches of the stress-strain relationship for concrete. The proposed stress-strain relationship of concrete was applied to the nonlinear finite element analysis of both a steel-concrete composite beam and a concrete-filled steel tubular stub column. The analytical results are in good agreement with the experiment results, indicating that the proposed stress-strain relationship of concrete is applicable. The achievements presented in this paper can be used as references for the design and nonlinear finite element analysis of concrete structures.

关键词： concrete     mechanical properties     stress-strain relationship     uniaxial stress     application    

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Theoretical analysis and experimental investigation of valveless piezoelectric pump with unsymmetrical

ZHANG Jianhui, LU Jizhuang, XIA Qixiao, LI Hong

《机械工程前沿（英文）》 2007年 第2卷 第1期   页码 13-19 doi: 10.1007/s11465-007-0002-1

摘要： A novel valveless piezoelectric pump with unsymmetrical ridges is presented at first. It ingeniously utilizes the inner space of its chamber by developing its chamber bottom into unsymmetrical ridges along the direction of the inlet and outlet of the pump. Hence, a series of cuneiform channels are asymmetrically and alternately formed between the unsymmetrical ridges and the piezoelectric vibrator, which enables the pump to form a one-way flow instead of the function of the traditional diffuse or nozzle elements fitted outside the chamber. Then, by analyzing the vibration of the piezoelectric vibrator, the vibration deformation function and the equation of volume change are established. Meanwhile, the theoretical equation of the pump flow rate is established. Finally, a real valveless piezoelectric pump with unsymmetrical ridges is manufactured, and the flow rate of the pump is measured through experiments. It is proved that the theory is rational and correct by comparing the experimental flow rate and the theoretical flow rate. In addition, for calculating the theoretical flow rate, the positive and converse flow resistance coefficients of unsymmetrical ridges are measured through experiments, when one slope angle of the unsymmetrical ridges is 90º and another is changing from 20º to 60º, respectively.

关键词： unsymmetrical     theoretical flow     theoretical equation     pump flow     converse flow    

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Mechanism insight into the formation of HS from thiophene pyrolysis: A theoretical study

《环境科学与工程前沿（英文）》 2021年 第15卷 第6期 doi: 10.1007/s11783-021-1404-8

摘要：

• Possible formation pathways of H2S were revealed in thiophene pyrolysis.

关键词： Density functional theory     Waste rubber     Thiophene     H2S     Pyrolysis    

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enhancement in high acidity using di-(2-ethylhexyl)phosphoric acid with [Cl] present: an experimental and theoretical

《化学科学与工程前沿（英文）》 2023年 第17卷 第1期   页码 56-67 doi: 10.1007/s11705-022-2185-8

摘要： Separation of vanadium from black shale leaching solution at low pH is very meaningful, which can effectively avoid the generation of alkali neutralization slag and the resulting vanadium loss. In this study, coordination mechanism of vanadium in acid leaching solution at low pH was investigated with the intervention of chloride ions. Under the conditions of pH 0.8, di-(2-ethylhexyl)phosphoric acid concentration of 20%, phase ratio of 1:2, and extraction time of 8 min, the vanadium extraction could reach 80.00%. The Fourier transform infrared and electrospray ionization results reveal that, despite the fact that the chloride ion in the leachate could significantly promote vanadium extraction, the chloride ion does not enter the organic phase, indicating an intriguing phenomenon. Among Cl−–V, SO42−–V, and H2O–V, the V–Cl bond is longer and the potential difference between coordinate ions and vanadium is smaller. Therefore, VO2+ gets easily desorbed with chloride ions and enter the organic phase. At the same time, the hydrogen ions of di-(2-ethylhexyl)phosphoric acid also enter the water phase more easily, which reduces the pH required for the extraction reaction.

关键词： vanadium     black shale     solvent extraction     high acidity extraction    

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Governance approach to China’s environmental challenges: Towards a theoretical synthesis

QI Ye, XUE Lan, ZHANG Lingyun

《环境科学与工程前沿（英文）》 2007年 第1卷 第4期   页码 385-400 doi: 10.1007/s11783-007-0066-5

摘要： This paper reviewed recent research in environmental governance as a response to environmental challenges at various spatial, temporal and administrative scales. It documented the shift of approach from regulation to governance, and attempted to provide a comprehensive understanding why and how the transformation occurred. It also described major factors and forces of environmental governance, and discussed research advance in environmental governance theory. Finally, this paper summarized recent research findings on environmental governance in China, and listed policy recommendation for enhancing the governance.

关键词： environmental governance     approach     temporal     regulation     various    

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标题 作者 时间 类型 操作

Effects of ancillary ligands in acceptorless benzyl alcohol dehydrogenation mediated by phosphine-free cobalt complexes

期刊论文

A review on different theoretical models of electrocaloric effect for refrigeration

期刊论文

Explicit finite element method for calculation and analysis to the elasto-plastic dynamic response of

LI Liang, DU Xiuli, LI Liyun, ZHAO Chenggang

期刊论文

太阳电池填充因子随日照强度变化的理论分析与计算

丁金磊,程晓舫,翟载腾,查珺,茆美琴

期刊论文

NOx removal by non-thermal plasma reduction: experimental and theoretical investigations

期刊论文

Application of an efficient stochastic calculation method on the seismic analysis of an isolated structure

Wei GUO, Zhiwu YU

期刊论文

Thermal transport properties of monolayer phosphorene: a mini-review of theoretical studies

Guangzhao QIN, Ming HU

期刊论文

Prediction of the theoretical and semi-empirical model of ambient temperature

Foued CHABANE,Noureddine MOUMMI,Abdelhafid BRIMA,Abdelhafid MOUMMI

期刊论文

The calculation of equivalence factor for ecological footprints in China: a methodological note

Moucheng LIU,Wenhua LI,Dan ZAHNG,Ning SU

期刊论文

Theoretical and technological exploration of deep

Heping XIE, Yang JU, Shihua REN, Feng GAO, Jianzhong LIU, Yan ZHU

期刊论文

Unified calculation method and its application in determining the uniaxial mechanical properties of concrete

Faxing DING, Xiaoyong YING, Linchao ZHOU, Zhiwu YU

期刊论文

Theoretical analysis and experimental investigation of valveless piezoelectric pump with unsymmetrical

ZHANG Jianhui, LU Jizhuang, XIA Qixiao, LI Hong

期刊论文

Mechanism insight into the formation of HS from thiophene pyrolysis: A theoretical study

期刊论文

enhancement in high acidity using di-(2-ethylhexyl)phosphoric acid with [Cl] present: an experimental and theoretical

期刊论文

Governance approach to China’s environmental challenges: Towards a theoretical synthesis

QI Ye, XUE Lan, ZHANG Lingyun

期刊论文