The co-adsorption behaviors of SO2 and H2 O on face-centered cubic Cu（100） ideal surface were studied using the GGA-r PBE method of density functional theory（DFT） with slab models. The optimized structures of sing...The co-adsorption behaviors of SO2 and H2 O on face-centered cubic Cu（100） ideal surface were studied using the GGA-r PBE method of density functional theory（DFT） with slab models. The optimized structures of single H2 O and SO2 on Cu（100） surface were calculated at the coverage of 0.25 ML（molecular layer） and 0.5 ML. The results show that there was no obvious chemical adsorption of them on Cu（100） surface. The adsorbed structures, adsorption energy and electronic properties including difference charge density, valence charge density, Bader charge analysis and partial density of states（PDOS） of co-adsorbed structures of H2 O and SO2 were investigated to illustrate the interaction between adsorbates and surface. H2 O and SO2 can adsorb on surface of Cu atoms chemically via molecule form at the coverage of 0.25 ML, while H2 O dissociated into OH adsorbed on surface and H bonded with SO2 which keeps away from surface at the coverage of 0.5 ML.展开更多
The dynamic responses of a slab track on transversely isotropic saturated soils subjected to moving train loads are investigated by a semi-analytical approach. The track model is described as an upper Euler beam to si...The dynamic responses of a slab track on transversely isotropic saturated soils subjected to moving train loads are investigated by a semi-analytical approach. The track model is described as an upper Euler beam to simulate the rails and a lower Euler beam to model the slab. Rail pads between the rails and slab are represented by a continuous layer of springs and dashpots. A series of point loads are formulated to describe the moving train loads. The governing equations of track-ground systems are solved using the double Fourier transform, and the dynamic responses in the time domain are obtained by the inverse Fourier transform. The results show that a train load with high velocity will generate a larger response in transversely isotropic saturated soil than the lower velocity load, and special attention should be paid on the pore pressure in the vicinity of the ground surface. The anisotropic parameters of a surface soil layer will have greater influence on the displacement and excess pore water pressure than those of the subsoil layer. The traditional design method taking ground soil as homogeneous isotropic soil is unsafe for the case of RE 〈 1 and RG 〈 1, so a transversely isotropic foundation model is of great significance to the design for high train velocities.展开更多
基金Project(51222106)supported by the National Natural Science Foundation of ChinaProject(230201306500002)supported by the Fundamental Research Funds for the Central Universities+1 种基金ChinaProject(2014CB643300)supported by National Basic Research Program of China
文摘The co-adsorption behaviors of SO2 and H2 O on face-centered cubic Cu（100） ideal surface were studied using the GGA-r PBE method of density functional theory（DFT） with slab models. The optimized structures of single H2 O and SO2 on Cu（100） surface were calculated at the coverage of 0.25 ML（molecular layer） and 0.5 ML. The results show that there was no obvious chemical adsorption of them on Cu（100） surface. The adsorbed structures, adsorption energy and electronic properties including difference charge density, valence charge density, Bader charge analysis and partial density of states（PDOS） of co-adsorbed structures of H2 O and SO2 were investigated to illustrate the interaction between adsorbates and surface. H2 O and SO2 can adsorb on surface of Cu atoms chemically via molecule form at the coverage of 0.25 ML, while H2 O dissociated into OH adsorbed on surface and H bonded with SO2 which keeps away from surface at the coverage of 0.5 ML.
基金the National Basic Research Program of China under Grant No.2013CB036405the Key Research Program of the Chinese Academy of Sciences under Grant No.KZZD-EW-05the Natural Science Foundation of China under Grant Nos.41402317,51209201 and 51279198
文摘The dynamic responses of a slab track on transversely isotropic saturated soils subjected to moving train loads are investigated by a semi-analytical approach. The track model is described as an upper Euler beam to simulate the rails and a lower Euler beam to model the slab. Rail pads between the rails and slab are represented by a continuous layer of springs and dashpots. A series of point loads are formulated to describe the moving train loads. The governing equations of track-ground systems are solved using the double Fourier transform, and the dynamic responses in the time domain are obtained by the inverse Fourier transform. The results show that a train load with high velocity will generate a larger response in transversely isotropic saturated soil than the lower velocity load, and special attention should be paid on the pore pressure in the vicinity of the ground surface. The anisotropic parameters of a surface soil layer will have greater influence on the displacement and excess pore water pressure than those of the subsoil layer. The traditional design method taking ground soil as homogeneous isotropic soil is unsafe for the case of RE 〈 1 and RG 〈 1, so a transversely isotropic foundation model is of great significance to the design for high train velocities.
