Two new transition-metal coordination polymers,{[Cd(oba)(L)_(2)]·H_(2)O}_n(1)and[Cd(4-nph)(L)_(2)]_n(2)(H_(2)oba=4,4'-oxydibenzoic acid,4-H_(2)nph=4-nitrophthalic acid,L=2,2'-biimidazole),were successfull...Two new transition-metal coordination polymers,{[Cd(oba)(L)_(2)]·H_(2)O}_n(1)and[Cd(4-nph)(L)_(2)]_n(2)(H_(2)oba=4,4'-oxydibenzoic acid,4-H_(2)nph=4-nitrophthalic acid,L=2,2'-biimidazole),were successfully synthesized under hydrothermal conditions and characterized structurally by IR spectroscopy,elemental analyses,single-crystal X-ray diffraction,powder X-ray diffraction,and thermogravimetric analysis.The results of single-crystal X-ray diffraction show that complex 1 presents a 1D zigzag chain structure and further extends to a 2D network through N—H…O hydrogen bonds andπ-πstacking interactions.Meanwhile,complex 2 has a zero-dimensional structure and also extends to form a 2D network through N—H…O hydrogen bonds andπ-πstacking interactions.In addition,both 1and 2 exhibited luminescent properties in the solid state.Furthermore,quantum chemical calculations were carried out on the"molecular fragments"extracted from the crystal structures of 1 and 2 using the PBE0/LANL2DZ method constructed by the Gaussian 16 program.The calculated values signify a significant covalent interaction between the coordination atoms and the Cd(Ⅱ)ions.CCDC:2332173,1;2332176,2.展开更多
Two new coordination polymers,[Ni(Hpdc)(bib)(H_(2)O)]_(n)(1)and{[Ni(bib)_(3)](ClO_(4))_(2)}_(n)(2),were prepared by mixing Ni^(2+),3,5⁃pyrazoledicarboxylic acid(H3pdc)/p⁃nitrobenzoic acid and 1,4⁃bis(imidazol⁃1⁃ylmeth...Two new coordination polymers,[Ni(Hpdc)(bib)(H_(2)O)]_(n)(1)and{[Ni(bib)_(3)](ClO_(4))_(2)}_(n)(2),were prepared by mixing Ni^(2+),3,5⁃pyrazoledicarboxylic acid(H3pdc)/p⁃nitrobenzoic acid and 1,4⁃bis(imidazol⁃1⁃ylmethyl)butane(bib)by a hydrothermal method,respectively.X⁃ray crystallography reveals a 2D network constructed by six⁃coordinated Ni(Ⅱ)centers,bib,and Hpdc2-ligands in complex 1,while a 2D network is built by Ni(Ⅱ)and bib ligands in 2.Furthermore,the quantum⁃chemical calculations have been performed on‘molecular fragments’extracted from the crystal structure of 1 using the PBE0/LANL2DZ method in Gaussian 16 and the VASP program.CCDC:2343794,1;2343798,2.展开更多
Volumetric efficiency and air charge estimation is one of the most demanding tasks in control of today's internal combustion engines.Specifically,using three-way catalytic converter involves strict control of the ...Volumetric efficiency and air charge estimation is one of the most demanding tasks in control of today's internal combustion engines.Specifically,using three-way catalytic converter involves strict control of the air/fuel ratio around the stoichiometric point and hence requires an accurate model for air charge estimation.However,high degrees of complexity and nonlinearity of the gas flow in the internal combustion engine make air charge estimation a challenging task.This is more obvious in engines with variable valve timing systems in which gas flow is more complex and depends on more functional variables.This results in models that are either quite empirical(such as look-up tables),not having interpretability and extrapolation capability,or physically based models which are not appropriate for onboard applications.Solving these problems,a novel semi-empirical model was proposed in this work which only needed engine speed,load,and valves timings for volumetric efficiency prediction.The accuracy and generalizability of the model is shown by its test on numerical and experimental data from three distinct engines.Normalized test errors are 0.0316,0.0152 and 0.24 for the three engines,respectively.Also the performance and complexity of the model were compared with neural networks as typical black box models.While the complexity of the model is less than half of the complexity of neural networks,and its computational cost is approximately 0.12 of that of neural networks and its prediction capability in the considered case studies is usually more.These results show the superiority of the proposed model over conventional black box models such as neural networks in terms of accuracy,generalizability and computational cost.展开更多
文摘Two new transition-metal coordination polymers,{[Cd(oba)(L)_(2)]·H_(2)O}_n(1)and[Cd(4-nph)(L)_(2)]_n(2)(H_(2)oba=4,4'-oxydibenzoic acid,4-H_(2)nph=4-nitrophthalic acid,L=2,2'-biimidazole),were successfully synthesized under hydrothermal conditions and characterized structurally by IR spectroscopy,elemental analyses,single-crystal X-ray diffraction,powder X-ray diffraction,and thermogravimetric analysis.The results of single-crystal X-ray diffraction show that complex 1 presents a 1D zigzag chain structure and further extends to a 2D network through N—H…O hydrogen bonds andπ-πstacking interactions.Meanwhile,complex 2 has a zero-dimensional structure and also extends to form a 2D network through N—H…O hydrogen bonds andπ-πstacking interactions.In addition,both 1and 2 exhibited luminescent properties in the solid state.Furthermore,quantum chemical calculations were carried out on the"molecular fragments"extracted from the crystal structures of 1 and 2 using the PBE0/LANL2DZ method constructed by the Gaussian 16 program.The calculated values signify a significant covalent interaction between the coordination atoms and the Cd(Ⅱ)ions.CCDC:2332173,1;2332176,2.
文摘Two new coordination polymers,[Ni(Hpdc)(bib)(H_(2)O)]_(n)(1)and{[Ni(bib)_(3)](ClO_(4))_(2)}_(n)(2),were prepared by mixing Ni^(2+),3,5⁃pyrazoledicarboxylic acid(H3pdc)/p⁃nitrobenzoic acid and 1,4⁃bis(imidazol⁃1⁃ylmethyl)butane(bib)by a hydrothermal method,respectively.X⁃ray crystallography reveals a 2D network constructed by six⁃coordinated Ni(Ⅱ)centers,bib,and Hpdc2-ligands in complex 1,while a 2D network is built by Ni(Ⅱ)and bib ligands in 2.Furthermore,the quantum⁃chemical calculations have been performed on‘molecular fragments’extracted from the crystal structure of 1 using the PBE0/LANL2DZ method in Gaussian 16 and the VASP program.CCDC:2343794,1;2343798,2.
文摘Volumetric efficiency and air charge estimation is one of the most demanding tasks in control of today's internal combustion engines.Specifically,using three-way catalytic converter involves strict control of the air/fuel ratio around the stoichiometric point and hence requires an accurate model for air charge estimation.However,high degrees of complexity and nonlinearity of the gas flow in the internal combustion engine make air charge estimation a challenging task.This is more obvious in engines with variable valve timing systems in which gas flow is more complex and depends on more functional variables.This results in models that are either quite empirical(such as look-up tables),not having interpretability and extrapolation capability,or physically based models which are not appropriate for onboard applications.Solving these problems,a novel semi-empirical model was proposed in this work which only needed engine speed,load,and valves timings for volumetric efficiency prediction.The accuracy and generalizability of the model is shown by its test on numerical and experimental data from three distinct engines.Normalized test errors are 0.0316,0.0152 and 0.24 for the three engines,respectively.Also the performance and complexity of the model were compared with neural networks as typical black box models.While the complexity of the model is less than half of the complexity of neural networks,and its computational cost is approximately 0.12 of that of neural networks and its prediction capability in the considered case studies is usually more.These results show the superiority of the proposed model over conventional black box models such as neural networks in terms of accuracy,generalizability and computational cost.
