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1.
In this article a coupled version of the improved divergence‐free‐condition compensated method will be proposed to simulate time‐varying geometries by direct forcing immersed boundary method. The proposed method can be seen as a quasi‐multi‐moment framework due to the fact that the momentum equations are discretized by both cell‐centered and cell‐face velocity. For simulating time‐varying geometries, a semi‐implicit iterative method is proposed for calculating the direct forcing terms. Treatments for suppressing spurious force oscillations, calculating drag/lift forces, and evaluating velocity and pressure for freshly cells will also be addressed. In order to show the applicability and accuracy, analytical as well as benchmark problems will be investigated by the present framework and compared with other numerical and experimental results. 相似文献
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ABSTRACTWe study the structural, energetic and electronic properties of the structured water chain clusters within the density functional theory. We refer the structured water chains to those water clusters that have specific geometric patterns stretched along one direction. External electric field required to keep the structures open chain, thereby preventing them to form closed structures, is applied along the length of the chain. The structures are essentially periodic with basic repeating unit consisting of the corner- or edge-sharing 4-, 5- or 6-membered ring water clusters. Our calculations underscore the possible existence of such structured water clusters in the electrostatic environments, which we simulate in its simplicity employing a dipolar, uniform and static electric field. Analysis reveals that the 5-membered ring water chain clusters, i.e. the pentamer chain clusters have the lowest average dipole moment per water molecule while the threshold field, that marks the onset of the field-induced closure of the HOMO (highest occupied molecular orbital)-LUMO (lowest unoccupied molecular orbital) energy gap, is highest, followed by that for the tetramer and hexamer chains. The results suggest that the pentamer chains are the most stable clusters over a wide range of electric fields. 相似文献
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The structures, spectra and electronic and magnetic properties of Ag4M and Ag4MCO (M?=?Sc–Zn) clusters have been studied using density functional theory and CALYPSO structure searching method. Structural searches show that M atoms except Zn tend to occupy the highest coordination position in the ground state Ag4M and Ag4MCO clusters. Carbon monoxide is most easily adsorbed on Ag atom of Ag4Zn and M atom of other Ag4M. Infrared and Raman spectra, photoabsorption spectra and photoelectron spectra of Ag4M and Ag4MCO clusters are forecasted and can be used to identify these clusters from experiment. Analysis of electronic properties indicates that the adsorption of CO on Ag4M clusters changes the zero vibrational energy (ZPVE) and increases stability of the host clusters. Dopant atoms except for Zn improve the stability of silver cluster. The Ag4Ni cluster shows high chemical activity and maximum adsorption energy for carbon monoxide. Magnetism calculations reveal that the magnetic moment of Ag4M (M?=?Mn–Ni) cluster adsorbed by carbon monoxide is decreased by 2 μB. The change of magnetic moment makes it possible to be used as a nanomaterial for carbon monoxide detection. Simultaneously, it is found that the adsorption of CO on Ag4Cu cluster is a physical adsorption. 相似文献
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Xi Bai 《Molecular physics》2020,118(7)
ABSTRACTThe average magnetic moment per atom of Mn13 cluster is expected to be enhanced by doping or coating with a shell. Several ternary core–shell icosahedral clusters TM@Mn12@Au20 were constructed by combining substituting the central Mn with VIII elements (Fe, Co, Ni, Ru, Rh, Pd and Pt) and coating with a icosahedral Au20 shell, and systematically studied by using the first-principles density functional method. Compared to Mn13, Fe@Mn12@Au20 cluster shows a giant enhancement on total magnetic moment (52?µB) which can be greatly attributed to the ferromagnetic coupling between spin moments of atoms. Coating with Au20 shell enlarged the average distances of TM-Mn and Mn-Mn and is a useful way to change the magnetic coupling style. By analysis of density of states and electron localisation functional, we can conclude that the weak hybridisation between Fe and Mn in Fe@Mn12@Au20 is propitious to maintain their original direction of spin moments of atoms and then form ferromagnetic coupling. 相似文献
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Gas-phase 21Ne nuclear magnetic resonance spectra were measured at the natural abundance of 21Ne isotope for samples consisting of pressurized neon up to 60 bar at room temperature and applying the magnetic field of the strength B0 = 11.7574 T. It showed that the nuclear magnetic resonance frequency is linearly dependent on the density of gaseous neon. The resonance frequency was extrapolated to the zero-density point, and it permitted the determination of the 21Ne nuclear magnetic moment, μ(21Ne) = 0.6617774(10) μN. The present value of μ(21Ne) is not influenced by the bulk magnetic susceptibility of neon and interactions between neon atoms; therefore, it is more precise and reliable than the previous result obtained for μ(21Ne). 相似文献
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Ciprian A. Tudor Nakahiro Yoshida 《Stochastic Processes and their Applications》2019,129(9):3499-3526
We develop the asymptotic expansion theory for vector-valued sequences of random variables in terms of the convergence of the Stein–Malliavin matrix associated with the sequence . Our approach combines the classical Fourier approach and the recent Stein–Malliavin theory. We find the second order term of the asymptotic expansion of the density of and we illustrate our results by several examples. 相似文献
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In this paper, we investigate the complete moment convergence for dependent linear processes with random coefficients to form 相似文献
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