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Design, synthesis, biological activity and density function theory study of pyrazole derivatives containing

Xiaoming Ding, Zhiwen Zhai, Luping Lv, Zhaohui Sun, Xinghai Liu

Frontiers of Chemical Science and Engineering 2017, Volume 11, Issue 3,   Pages 379-386 doi: 10.1007/s11705-017-1634-2

Abstract: The structure-activity relationship of compounds and was also studied by density function theory

Keywords： pyrazole     1     3     4-thiadiazole     antifungal activity     herbicidal activity     density function theory    

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frameworks as highly active electrocatalysts for oxygen reduction and oxygen evolution reaction: a densityfunctional theory study

Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 5,   Pages 570-580 doi: 10.1007/s11705-022-2247-y

Abstract: reaction catalytic activities of heterometallic cluster-based organic frameworks are investigated using densityfunctional theory.

Keywords： bimetallic metal–organic frameworks     bifunctional electrocatalyst     density functional theory     oxygen    

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A density functional theory study on the mechanism of Dimethyl ether carbonylation over heteropolyacids

Kai Cai, Ying Li, Hongbao Shen, Zaizhe Cheng, Shouying Huang, Yue Wang, Xinbin Ma

Frontiers of Chemical Science and Engineering 2021, Volume 15, Issue 2,   Pages 319-329 doi: 10.1007/s11705-020-1957-2

Abstract: In this work, the reaction mechanism of DME carbonylation was studied theoretically by using densityfunctional theory calculations on two typical HPA models (HPW, HSiW).

Keywords： dimethyl ether     carbonylation     mechanism     heteropolyacids     density functional theory    

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A density functional theory study of the adsorption of Hg and HgCl2 on a CaO(001) surface

GUO Xin, ZHENG Chuguang, LU Nanxia

Frontiers in Energy 2007, Volume 1, Issue 1,   Pages 101-104 doi: 10.1007/s11708-007-0011-0

Abstract: The adsorption of mercury and mercury chloride on a CaO(001) surface was investigated by the densityfunctional theory (DFT) by using CaO cluster embedded in an electrostatic field represented by 178 point

Keywords： mercury chloride     mercury molecular     surface     cluster     electrostatic    

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A density functional theory study of methane activation on MgO supported NiM cluster: role of M on C–H

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 10,   Pages 1485-1492 doi: 10.1007/s11705-022-2169-8

Abstract: methane activation on MgO supported Ni–M (M = Fe, Co, Cu, Pd, Pt) cluster was explored through detailed densityfunctional theory calculations, compared to pure Ni cluster.

Keywords： CH4 dissociation     Ni–M     C–H bond activation     charge transfer    

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Theoretical study on the mechanism of sulfur migration to gas in the pyrolysis of benzothiophene

Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 3,   Pages 334-346 doi: 10.1007/s11705-022-2209-4

Abstract: The release and control of sulfur species in the pyrolysis of fossil fuels and solid wastes have attracted attention worldwide. Particularly, thiophene derivatives are important intermediates for the sulfur gas release from organic sulfur, but the underlying migration mechanisms remain unclear. Herein, the mechanism of sulfur migration during the release of sulfur-containing radicals in benzothiophene pyrolysis was explored through quantum chemistry modeling. The C1-to-C2 H-transfer has the lowest energy barrier of 269.9 kJ·mol–1 and the highest rate constant at low temperatures, while the elevated temperature is beneficial for C−S bond homolysis. 2-Ethynylbenzenethiol is the key intermediate for the formation of S and SH radicals with the overall energy barriers of 408.0 and 498.7 kJ·mol–1 in favorable pathways. The generation of CS radicals is relatively difficult because of the high energy barrier (551.8 kJ·mol–1). However, it can be significantly promoted by high temperatures, where the rate constant exceeds that for S radical generation above 930 °C. Consequently, the strong competitiveness of S and SH radicals results in abundant H2S during benzothiophene pyrolysis, and the high temperature is more beneficial for CS2 generation from CS radicals. This study lays a foundation for elucidating sulfur migration mechanisms and furthering the development of pyrolysis techniques.

Keywords： benzothiophene     sulfur migration     pyrolysis     density functional theory    

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Robust isogeometric topology optimization for piezoelectric actuators with uniform manufacturability

Frontiers of Mechanical Engineering 2022, Volume 17, Issue 2, doi: 10.1007/s11465-022-0683-5

Abstract: operator is introduced in topology representation to construct the eroded, intermediate, and dilated density

Keywords： piezoelectric actuator     isogeometric topology optimization     uniform manufacturability     robust formulation     densitydistribution function    

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A model for creep life prediction of thin tube using strain energy density as a function of stress triaxiality

Tahir MAHMOOD, Sangarapillai KANAPATHIPILLAI, Mahiuddin CHOWDHURY

Frontiers of Mechanical Engineering 2013, Volume 8, Issue 2,   Pages 181-186 doi: 10.1007/s11465-013-0257-7

Abstract: The model employs strain energy density and assumes that the uniaxial strain energy density of a componentcan be easily calculated and can be converted to multi-axial strain energy density by multiplying itto a function of stress trixiality which is a ratio of mean stress to equivalent stress.and elastic-plastic-creep finite element analysis (FEA) is performed to get multi-axial strain energy densityof the component which is compared with the calculated strain energy density for both cases.

Keywords： elastic-creep     elastic-plastic-creep     stress triaxiality     life prediction     pressure vessels     finite element analysis (FEA)    

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Role of oxygen vacancy inducer for graphene in graphene-containing anodes

Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 3,   Pages 326-333 doi: 10.1007/s11705-022-2213-8

Abstract: composites anodes, which are treated at high-temperature, is proposed and verified using experiments and densityfunctional theory calculations.According to density functional theory calculations and electrochemical measurements, the oxygen vacancies

Keywords： oxide     oxygen vacancy     graphene     anode     density functional theory calculation    

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

Frontiers of Environmental Science & Engineering 2021, Volume 15, Issue 6, doi: 10.1007/s11783-021-1404-8

Abstract:

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

Keywords： Density functional theory     Waste rubber     Thiophene     H2S     Pyrolysis    

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Phosphorus-doped Ni–Co sulfides connected by carbon nanotubes for flexible hybrid supercapacitor

Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 5,   Pages 491-503 doi: 10.1007/s11705-022-2257-9

Abstract: According to density functional theory, more electrons near the Fermi surface of P-NCS are demonstratedasymmetric supercapacitor is assembled using P-NCS/C/CNT and activated carbon, which renders an energy densityof 34.875 W·h∙kg‒1 at a power density of 375 W∙kg‒1.

Keywords： cobalt nickel sulfide     phosphorus-doping     hybrid supercapacitor     carbon nanotube     density functionaltheory    

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Heterogeneous reaction mechanism of gaseous HNO

Nan ZHAO,Qingzhu ZHANG,Wenxing WANG

Frontiers of Environmental Science & Engineering 2016, Volume 10, Issue 5, doi: 10.1007/s11783-016-0836-z

Abstract: The mechanism was investigated by density functional theory (DFT).

Keywords： Seasalt particles     NaCl     HNO3     Heterogeneous reaction     Reaction mechanism     Density functional theory    

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Regulation of radicals by hydrogen-donor solvent in direct coal liquefaction

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 12,   Pages 1689-1699 doi: 10.1007/s11705-022-2186-7

Abstract: indicators, the effects of different radicals on the cleavage of chemical bond were investigated employing densityfunctional theory calculations and lignite hydrogenolysis experiments.

Keywords： direct coal liquefaction     hydrogen-donor solvent     induced pyrolysis     radical mechanism     density functionaltheory calculations    

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Optimization of Land-use Based on the Theory of Cellular Automata and Value of Ecosystem Services

Lian-fu Jiang,Guo-xian Xu,Hao Jiang

Frontiers of Engineering Management 2014, Volume 1, Issue 4,   Pages 395-401 doi: 10.15302/J-FEM-2014058

Abstract: The main objective of the study was to confirm the location and configuration of “Habitat Conservation Area” in Dongguan City. The land utilization condition in the target city was simulated using Arc GIS and Geo SOS software basing on multi-criteria decision model of Cellular Automata (CA). Both the simulation result and accuracy satisfied well the basic requirements. In addition to multi-criteria decision model, space optimization technique was used as well in simulation experiments.

Keywords： Ecosystem service function     optimization of land use     Cellular Automata (CA)    

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Robust control based on the Lyapunov theory of a grid-connected doubly fed induction generator

Ridha CHEIKH, Arezki MENACER, Said DRID

Frontiers in Energy 2013, Volume 7, Issue 2,   Pages 191-196 doi: 10.1007/s11708-013-0245-y

Abstract: This paper discusses the robust control of a grid-connected doubly-fed induction generator (DFIG) controlled by vector control using a nonlinear feedback linearization strategy in order to ameliorate the performances of the control and to govern the developed stator active and reactive power in a linear and decoupled manner, in which an optimal operation of the DFIG in sub-synchronous operation is given, as well as the control stator power flow with the possibility of keeping stator power factor at a unity. The use of the state-all-flux induction machine model gives place to a simpler control model. So, to achieve this objective, the Lyapunov approach is used associated with a sliding mode control to guarantee the global asymptotical stability and the robustness of the parametric variations.

Keywords： doubly fed induction generator (DFIG)     vector control     Lyapunov function     power factor unity     active power    

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Title Author Date Type Operation

Design, synthesis, biological activity and density function theory study of pyrazole derivatives containing

Xiaoming Ding, Zhiwen Zhai, Luping Lv, Zhaohui Sun, Xinghai Liu

Journal Article

frameworks as highly active electrocatalysts for oxygen reduction and oxygen evolution reaction: a densityfunctional theory study

Journal Article

A density functional theory study on the mechanism of Dimethyl ether carbonylation over heteropolyacids

Kai Cai, Ying Li, Hongbao Shen, Zaizhe Cheng, Shouying Huang, Yue Wang, Xinbin Ma

Journal Article

A density functional theory study of the adsorption of Hg and HgCl2 on a CaO(001) surface

GUO Xin, ZHENG Chuguang, LU Nanxia

Journal Article

A density functional theory study of methane activation on MgO supported NiM cluster: role of M on C–H

Journal Article

Theoretical study on the mechanism of sulfur migration to gas in the pyrolysis of benzothiophene

Journal Article

Robust isogeometric topology optimization for piezoelectric actuators with uniform manufacturability

Journal Article

A model for creep life prediction of thin tube using strain energy density as a function of stress triaxiality

Tahir MAHMOOD, Sangarapillai KANAPATHIPILLAI, Mahiuddin CHOWDHURY

Journal Article

Role of oxygen vacancy inducer for graphene in graphene-containing anodes

Journal Article

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

Journal Article

Phosphorus-doped Ni–Co sulfides connected by carbon nanotubes for flexible hybrid supercapacitor

Journal Article

Heterogeneous reaction mechanism of gaseous HNO

Nan ZHAO,Qingzhu ZHANG,Wenxing WANG

Journal Article

Regulation of radicals by hydrogen-donor solvent in direct coal liquefaction

Journal Article

Optimization of Land-use Based on the Theory of Cellular Automata and Value of Ecosystem Services

Lian-fu Jiang,Guo-xian Xu,Hao Jiang

Journal Article

Robust control based on the Lyapunov theory of a grid-connected doubly fed induction generator

Ridha CHEIKH, Arezki MENACER, Said DRID

Journal Article