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81.
82.
A procedure is proposed in which the determination of hydroquinone using a flow injection system with electrochemical detection is described. Size and coefficient of variation of the signal are optimised by a desirability function and a central composite design. The robustness of the optimum reached in the optimisation step is evaluated by means a Plackett-Burman design. The optimised FIA system is able to determine hydroquinone with a minimum detectable net concentration of 10 μg l−1 with a false positive probability of 0.05 and a false negative probability less than 0.05. In samples of bleaching cream, the proposed procedure has a recovery of 102.2% with standard deviation of 4.4% and a relative error of 6.2%. 相似文献
83.
We present new generalized-ensemble molecular dynamics simulation algorithms, which we refer to as the multibaric-multithermal molecular dynamics. We describe three algorithms based on (1) the Nosé thermostat and the Andersen barostat, (2) the Nosé-Poincaré thermostat and the Andersen barostat, and (3) the Gaussian thermostat and the Andersen barostat. The multibaric-multithermal simulations perform random walks widely both in the potential-energy space and in the volume space. Therefore, one can calculate isobaric-isothermal ensemble averages in wide ranges of temperature and pressure from only one simulation run. We test the effectiveness of the multibaric-multithermal algorithm by applying it to a Lennard-Jones 12-6 potential system. 相似文献
84.
Tse-Chiang Chang 《中国化学会会志》1996,43(4):371-374
The homonuclear diatomic molecules are the simplest systems having both the σ framework and the lone pair orbitals na and b for investigating their through space and through bond interaction. The striking orbital energy order ng~ na+ nb > nn ~ na - nb has been accounted for by the through bond interaction. However, when the p-content in the lone pair orbitals na and nb decreases, one may have the reverse orbital energy order: ng < ng. A reverse orbital energy order has been found in F2 and Cl2, whose na and nb are almost pure s-type atomic orbitals. The reverse order also occurs in molecule N2 when the internuclear distance is larger man 1.5 Å. It is also found that the detail through space and through bond interaction and the eventual orbital energy order for ng and nu can be accounted for by the Fock operator within the localized molecular orbital space. 相似文献
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Adsorption behavior of carbon dioxide confined in pillared clays is analyzed by using constant pressure Gibbs ensemble Monte Carlo (GEMC) method. In our simulation, 1-site and 3-site models are used to represent carbon dioxide. At the 1-site model, carbon dioxide is described as a Lennard-Jones (LJ) sphere, while at the 3-site model, carbon dioxide is modeled as a three-sites linear chain represented by EPM2 potential considering the quadrapolar effect. The potential model from Yi et al. for pillared clays is used to emphasize its quasi two-dimensional structure. Comparing the calculated results from the 1-site and the 3-site models at T=228.15 and 258.15 K, we observe that the adsorption amount from the two models is the same basically. However, the local density presents a significant difference, because the shoulder in the main peak near the wall from 3-site model can reflect the orientation of carbon dioxide. Accordingly, in the systematical investigation to explore the effect of porosity and pore width on the adsorption of carbon dioxide in pillared clays, the 3-site model was only used. We observe that for a narrow pore of H=1.02 nm, each isotherm shape displays type I curve, suggesting that it is not inflected by the porosity. However, for the larger pores of H=1.70 and H=2.38 nm, the increase of the porosity alters the shape of adsorption isotherms from a simple linear relation to the first order jump, indicating that the porosity is of very important factor to affect adsorption and phase behavior of fluids confined in pillared clays. The excess adsorptions of carbon dioxide at supercritical temperatures of T=323.15 and 348.15 K are also investigated. We find that the maximum exists for each excess isotherm, and the optimal pressure corresponding to the maximum increases with the pore width. However, the porosity has no significant effect on the optimal pressure. 相似文献
87.
By extending the Levy wavefunction constrained search to Fock Space,one can define a wavefunction constrained search for electron densities in systems having noninteger number of electrons.For pure-state v-representable densities,the results are equivalent to what one would obtain with the zero-temperature grand canonical ensemble.In other cases,the wavefunction constrained search in Fock space presents an upper bound to the grand canonical ensemble functional.One advantage of the Fock-space wavefunction constrained search functional over the zero-temperature grand-canonical ensemble constrained search functional is that certain specific excited states(i.e.,those that are not ground-statev-representable) are the stationary points of the Fock-space functional.However,a potential disadvantage of the Fock-space constrained search functional is that it is not convex. 相似文献
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90.
Canonical Connections and Algebraic Ricci Solitons of Three-dimensional Lorentzian Lie Groups 下载免费PDF全文
Yong WANG 《数学年刊B辑(英文版)》2022,43(3):443-458
In this paper, the author computes canonical connections and KobayashiNomizu connections and their curvature on three-dimensional Lorentzian Lie groups with some product structure. He defines algebraic Ricci solitons associated to canonical connections and Kobayashi-Nomizu connections. He classifies algebraic Ricci solitons associated to canonical connections and Kobayashi-Nomizu connections on three-dimensional Lorentzian Lie groups with some product structure. 相似文献