The European Physical Journal B - Molecular dynamics and Monte Carlo methods are common measurements to study the diffusion coefficients of the fluid particles under restricted conditions. Here,... 相似文献
Journal of Thermal Analysis and Calorimetry - Polyethylene glycol (PEG) is widely used as phase change materials (PCMs). However, the leakage and low thermal conductivity issues restrict its... 相似文献
Tanshinol borneol ester (DBZ) is a potential drug candidate composed of danshensu and borneol. It shows anti‐ischemic and anti‐atherosclerosis activity. However, little is known about its metabolism in vivo. This research aimed to elucidate the metabolic profile of DBZ through analyzing its metabolites using high‐performance liquid chromatography combined with electrospray ionization quadrupole time‐of‐flight mass spectrometry. Chromatographic separation was performed on an Agilent TC‐C18 column (150 × 4.6 mm, 5.0 μm) with gradient elution using methanol and water containing 0.2% (v/v) formic acid as the mobile phase. Metabolite identification involved analyzing the retention behaviors, changes in molecular weights and MS/MS fragment patterns of DBZ and its metabolites. As a result, 20 potential metabolites were detected and tentatively identified in rat plasma, urine and feces after administration of DBZ. DBZ could be metabolized to O‐methylated DBZ, DBZ‐O‐glucuronide, O‐methylated DBZ‐O‐glucuronide, hydroxylated DBZ and danshensu. Danshensu, a hydrolysis product of DBZ, could further be transformed into 12 metabolites. The proposed method was confirmed to be a reliable and sensitive alternative for characterizing metabolic pathways of DBZ and providing valuable information on its druggability. 相似文献
In this paper, the existence and multiplicity of positive solutions is established for Schrödinger‐Poisson system of the form where 0 ∈ Ω is a smooth bounded domain in , , and λ > 0 is a real parameter. Combining with the variational method and Nehari manifold method, two positive solutions of the system are obtained. 相似文献
Dimethyldichlorosilane, one of the most consumed organosilicon monomers in the industry, can be prepared in a highly efficient and environmentally friendly synthesis method of disproportionating methylchlorosilanes. However, the internal mechanism of the reaction remains unclear. In this paper, the mechanism catalyzed by AlCl3/MIL‐53(Al) and AlCl3/MIL‐53(Al)@γ‐Al2O3 catalysts was calculated at B3LYP/6‐311++G(3df, 2pd) level by using the density functional theory (DFT). The results showed that although the two catalysts had similar active structures, the catalytic effects were significantly different. The Lewis acid center on the surface of γ‐Al2O3 in the core‐shell catalyst is complementary to the classic Lewis acid AlCl3 through the spatial superposition effect, which greatly improves the Lewis acid catalytic activity of AlCl3/MIL‐53(Al)@γ‐Al2O3. 相似文献
Nonlinear Dynamics - The continuation and stability analysis methods for quasi-periodic solutions of nonlinear systems are proposed. The proposed continuation method advances the... 相似文献
This paper presents the theory development and numerical implementation of a new gradient-deficient-based ANCF (Absolute Nodal Coordinate Formulation) model applied to perform the nonlinear dynamic analysis of elastic line structures subject to large stretching and deformation. The derivations of model equations, introduced numerical approaches, and result validations are the focuses of this study. Different from the traditional rod theory for small stretching consideration, the present model implements the line structures’ large elongation concepts into both the control mechanisms of constitutive formulations and equations of motion. The effect of external hydrodynamic forces on structures is also included in the model formulations. Based on the conservation of energy, the line model developed in this study covers the variation in strain and takes a full account of the bending effect with large stretching. A finite-element-based implicit scheme according to a modified Newmark-beta method is employed to solve the assembled system equations with unknown variables of nodal position vectors, their tangential derivatives, and strains. Selected cases with dynamic motions, such as nonlinear oscillation of a compound pendulum, free falling of a horizontal elastic beam in air with two different settings of gravity, free falling of a submerged horizontal tether with and without an attached concentrated mass, and a submerged vertical tether with a prescribed translational motion, are simulated to verify the developed model by comparing the results with analytical solutions and published experimental data and numerical results. It is found the present ANCF model, as noticed with good matched results with analytical solutions, measurements and other published solutions, is demonstrated to be able to provide converged and reasonably accurate predictions on the responses of line structures subject to large dynamic motions.