An all-atom dimethyl sulfoxide （DMSO） and water model have been used for molecular dynamics simulation. The NMR and IR spectra are also performed to study the structures and interactions in the DMSO-water system. An...An all-atom dimethyl sulfoxide （DMSO） and water model have been used for molecular dynamics simulation. The NMR and IR spectra are also performed to study the structures and interactions in the DMSO-water system. And there are traditional strong hydrogen bonds and weak C-H- ~ ~ O contacts existing in the mixtures according to the analysis of the radial distribution functions. The insight structures in the DMSO-water mixtures can be classified into different regions by the analysis of the hydrogen-bonding network. Interestingly, the molar fraction of DMSO 0.35 is found to be a special concentration by the network. It is the transitional region which is from the water rich region to the DMSO rich region. The stable aggregates of （DMSO）m＇S=O…… HW-OW-（H20）n might play a key role in this region. Moreover, the simulation is compared with the chemical shifts in NMR and wavenumbers in IR with concentration dependence. And the statistical results of the average number hydrogen bonds in the MD simulations are in agreement with the experiment data in NMR and IR spectra.展开更多
Arch is a typical complex structure comparing with beam and plate in bridge system. This paper investigates the damage characteristic combining the crack location with the crack intensity in arch. Initially, the first...Arch is a typical complex structure comparing with beam and plate in bridge system. This paper investigates the damage characteristic combining the crack location with the crack intensity in arch. Initially, the first four displacement modes of intact and different damaged arch are simulated and the displacement mode changes are obtained. Next, the wavelet transformation is applied to the displacement mode changes in arch and wavelet coefficients at damage loci are picked. Finally, the damage index including damage location and damage intensity in arch is provided and plotted. The results show that wavelet coefficient module maximum of mode changes can be the damage indicator and is influenced by damage location and damage intensity. The damage indicator is proportional to the damage intensity and present monotonic trend according to damage location which depend on the mode order. At the same time, the large modulus maximum corresponds to small damage combination of location and intensity in the first four modes.展开更多
文摘An all-atom dimethyl sulfoxide （DMSO） and water model have been used for molecular dynamics simulation. The NMR and IR spectra are also performed to study the structures and interactions in the DMSO-water system. And there are traditional strong hydrogen bonds and weak C-H- ~ ~ O contacts existing in the mixtures according to the analysis of the radial distribution functions. The insight structures in the DMSO-water mixtures can be classified into different regions by the analysis of the hydrogen-bonding network. Interestingly, the molar fraction of DMSO 0.35 is found to be a special concentration by the network. It is the transitional region which is from the water rich region to the DMSO rich region. The stable aggregates of （DMSO）m＇S=O…… HW-OW-（H20）n might play a key role in this region. Moreover, the simulation is compared with the chemical shifts in NMR and wavenumbers in IR with concentration dependence. And the statistical results of the average number hydrogen bonds in the MD simulations are in agreement with the experiment data in NMR and IR spectra.
文摘Arch is a typical complex structure comparing with beam and plate in bridge system. This paper investigates the damage characteristic combining the crack location with the crack intensity in arch. Initially, the first four displacement modes of intact and different damaged arch are simulated and the displacement mode changes are obtained. Next, the wavelet transformation is applied to the displacement mode changes in arch and wavelet coefficients at damage loci are picked. Finally, the damage index including damage location and damage intensity in arch is provided and plotted. The results show that wavelet coefficient module maximum of mode changes can be the damage indicator and is influenced by damage location and damage intensity. The damage indicator is proportional to the damage intensity and present monotonic trend according to damage location which depend on the mode order. At the same time, the large modulus maximum corresponds to small damage combination of location and intensity in the first four modes.
