A frequency and amplitude dependent model is used to describe the complex behavior of rail pads. It is implemented into the dynamic analysis of three dimensional coupled vehicle-slab track （3D-CVST） systems. The veh...A frequency and amplitude dependent model is used to describe the complex behavior of rail pads. It is implemented into the dynamic analysis of three dimensional coupled vehicle-slab track （3D-CVST） systems. The vehicle is treated as a 35-degree- of-freedom multi-body system, and the slab track is represented by two continuous Bernoulli-Euler beams supported by a se- ries of elastic rectangle plates on a viscoelastic foundation. The rail pad model takes into account the influences of the excita- tion frequency and of the displacement amplitude through a fractional derivative element, and a nonlinear friction element, re- spectively. The Granwald representation of the fractional derivatives is employed to numerically solve the fractional and non- linear equations of motion of the 3D-CVST system by means of an explicit integration algorithm. A dynamic analysis of the 3D-CVST system exposed to excitations of rail harmonic irregularities is primarily carried out, which reveals the dependence of stiffness and damping on excitation frequency and displacement amplitude. Subsequently, sensitive analyses of the model parameters are investigated by conducting the dynamic analysis of the 3D-CVST system subjected to excitations of welded rail joint irregularities. Following this, parameters of the rail pad model are optimized with respect to experimental values. For elu- cidation, the 3D-CVST dynamic model incorporated with the rail pads model is used to calculate the wheel/rail forces induced by excitations of measured random track irregularities. Further, the numerical results are compared with experimental data, demonstrating the reliability of the proposed model.展开更多
High-resolution scanning tunneling microscope images of iron phthalocyanine and zinc phthalocyanine molecules on Au（111） have been obtained using a functionalized tip of a scanning tunneling microscope （STM）, and ...High-resolution scanning tunneling microscope images of iron phthalocyanine and zinc phthalocyanine molecules on Au（111） have been obtained using a functionalized tip of a scanning tunneling microscope （STM）, and show rich intramolecular features that are not observed using clean tips. Ab initio density functional theory calculations and extended Huckel theory calculations revealed that the imaging of detailed electronic states is due specifically to the decoration of the STM tip with O2. The detailed structures are differentiated only when interacting with the highly directional orbitals of the oxygen molecules adsorbed on a truncated, [111]-oriented tungsten tip. Our results indicate a method for increasing the resolution in generic scans and thus, have potential applications in fundamental research based on high-resolution electronic states of molecules on metals, concerning, for example, chemical reactions, and catalysis mechanisms.展开更多
The optimized geometries, frequencies and interaction energy corrected with basis set superposition error (BSSE) of the multi-dihydrogen bond complexes C4H4NH…BH4.-and CH≡CH…BH4.-have been calculated at both the B3...The optimized geometries, frequencies and interaction energy corrected with basis set superposition error (BSSE) of the multi-dihydrogen bond complexes C4H4NH…BH4.-and CH≡CH…BH4.-have been calculated at both the B3LYP/6-311++G** and the MP2/6-311++G** levels. The calculations were per-formed to study the nature of the N―H…H3―B and C―H…H2―B red shift multi dihydrogen bond in complex C4H4NH…BH-4 and CH≡CH…BH-.4 The BSSE-corrected multi-dihydrogen bond interaction en-ergy of complex I (C4H4NH…BH4-.) and complexⅡ(CH≡CH…BH-.4) is -76.62 and -33.79 kJ/mol (MP2/6- 311++G**), respectively. From the natural bond orbital(NBO)analysis, we detailedly discussed the orbital interactions, electron density transfers, rehybridizations and the essential of the correlative bond length changes in the two complexes. In addition, solvent effect on the geometric structures, vibration frequencies and interaction energy of the monomer and complexes was studied in detail. It is relevant to the relatively dielectric constants (ε).展开更多
基金supported by the National Basic Research Program of China("973"Project)(Grant Nos.2013CB036202 and 2013CB036206)the Science and Technology Development Program of China Railway Corporation(Grant No.2014G002-B)+1 种基金the Fundamental Research Funds for the Central Universities(Grant No.2682013CX029)the 2013 Cultivation Program for the Excellent Doctoral Dissertation of Southwest Jiaotong University
文摘A frequency and amplitude dependent model is used to describe the complex behavior of rail pads. It is implemented into the dynamic analysis of three dimensional coupled vehicle-slab track （3D-CVST） systems. The vehicle is treated as a 35-degree- of-freedom multi-body system, and the slab track is represented by two continuous Bernoulli-Euler beams supported by a se- ries of elastic rectangle plates on a viscoelastic foundation. The rail pad model takes into account the influences of the excita- tion frequency and of the displacement amplitude through a fractional derivative element, and a nonlinear friction element, re- spectively. The Granwald representation of the fractional derivatives is employed to numerically solve the fractional and non- linear equations of motion of the 3D-CVST system by means of an explicit integration algorithm. A dynamic analysis of the 3D-CVST system exposed to excitations of rail harmonic irregularities is primarily carried out, which reveals the dependence of stiffness and damping on excitation frequency and displacement amplitude. Subsequently, sensitive analyses of the model parameters are investigated by conducting the dynamic analysis of the 3D-CVST system subjected to excitations of welded rail joint irregularities. Following this, parameters of the rail pad model are optimized with respect to experimental values. For elu- cidation, the 3D-CVST dynamic model incorporated with the rail pads model is used to calculate the wheel/rail forces induced by excitations of measured random track irregularities. Further, the numerical results are compared with experimental data, demonstrating the reliability of the proposed model.
基金This project is supported by the Natural Science Foundation of China （NSFC）, the Chinese National ＂973＂ project of the Ministry of Science and Technology （MOST）, the Chinese Academy of Sciences and the Shanghai Supercomputer Center, H. T. acknowledges the ＂Centre de Calcul en Midi-Pyrenees＂ （CALMIP） for computational resources. H. T. also thanks Sebastien Gauthier for useful discussions.
文摘High-resolution scanning tunneling microscope images of iron phthalocyanine and zinc phthalocyanine molecules on Au（111） have been obtained using a functionalized tip of a scanning tunneling microscope （STM）, and show rich intramolecular features that are not observed using clean tips. Ab initio density functional theory calculations and extended Huckel theory calculations revealed that the imaging of detailed electronic states is due specifically to the decoration of the STM tip with O2. The detailed structures are differentiated only when interacting with the highly directional orbitals of the oxygen molecules adsorbed on a truncated, [111]-oriented tungsten tip. Our results indicate a method for increasing the resolution in generic scans and thus, have potential applications in fundamental research based on high-resolution electronic states of molecules on metals, concerning, for example, chemical reactions, and catalysis mechanisms.
基金Support by the Natural Science Education Foundation of Gansu Province (Grant NO. 07-08-12)"QingLan" Talent Engineering Fund of Tianshui Normal University
文摘The optimized geometries, frequencies and interaction energy corrected with basis set superposition error (BSSE) of the multi-dihydrogen bond complexes C4H4NH…BH4.-and CH≡CH…BH4.-have been calculated at both the B3LYP/6-311++G** and the MP2/6-311++G** levels. The calculations were per-formed to study the nature of the N―H…H3―B and C―H…H2―B red shift multi dihydrogen bond in complex C4H4NH…BH-4 and CH≡CH…BH-.4 The BSSE-corrected multi-dihydrogen bond interaction en-ergy of complex I (C4H4NH…BH4-.) and complexⅡ(CH≡CH…BH-.4) is -76.62 and -33.79 kJ/mol (MP2/6- 311++G**), respectively. From the natural bond orbital(NBO)analysis, we detailedly discussed the orbital interactions, electron density transfers, rehybridizations and the essential of the correlative bond length changes in the two complexes. In addition, solvent effect on the geometric structures, vibration frequencies and interaction energy of the monomer and complexes was studied in detail. It is relevant to the relatively dielectric constants (ε).
