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1.
郭少云 《高分子科学》2015,33(7):1028-1037
In this work, the effects of annealing conditions on the microstructure of polypropylene(PP) precursor films and further on the porous structure and permeability of stretched membranes were investigated. Combinations of WAXD, FTIR, DSC and DMA results clearly showed the crystalline orientation and crystallinity of the precursor film increased with annealing temperature, while the molecular chain entanglements in the amorphous phase decreased. Changes in the deformation behavior suggested more lamellar separation occurred for the films annealed at higher temperatures. Surface morphologies of the membranes examined by SEM revealed more pore number and uniform porous structure as the annealing temperature increased. In accordance with the SEM results, the permeability of the membranes increased with annealing temperature. On the other hand, it was found that 10 min was almost enough for the annealing process to obtain the microporous membranes with an optimal permeability.  相似文献   
2.
Ni,N‐doped carbon catalysts have shown promising catalytic performance for CO2 electroreduction (CO2R) to CO; this activity has often been attributed to the presence of nitrogen‐coordinated, single Ni atom active sites. However, experimentally confirming Ni?N bonding and correlating CO2 reduction (CO2R) activity to these species has remained a fundamental challenge. We synthesized polyacrylonitrile‐derived Ni,N‐doped carbon electrocatalysts (Ni‐PACN) with a range of pyrolysis temperatures and Ni loadings and correlated their electrochemical activity with extensive physiochemical characterization to rigorously address the origin of activity in these materials. We found that the CO2R to CO partial current density increased with increased Ni content before plateauing at 2 wt % which suggests a dispersed Ni active site. These dispersed active sites were investigated by hard and soft X‐ray spectroscopy, which revealed that pyrrolic nitrogen ligands selectively bind Ni atoms in a distorted square‐planar geometry that strongly resembles the active sites of molecular metal–porphyrin catalysts.  相似文献   
3.
Ni,N-doped carbon catalysts have shown promising catalytic performance for CO2 electroreduction (CO2R) to CO; this activity has often been attributed to the presence of nitrogen-coordinated, single Ni atom active sites. However, experimentally confirming Ni−N bonding and correlating CO2 reduction (CO2R) activity to these species has remained a fundamental challenge. We synthesized polyacrylonitrile-derived Ni,N-doped carbon electrocatalysts (Ni-PACN) with a range of pyrolysis temperatures and Ni loadings and correlated their electrochemical activity with extensive physiochemical characterization to rigorously address the origin of activity in these materials. We found that the CO2R to CO partial current density increased with increased Ni content before plateauing at 2 wt % which suggests a dispersed Ni active site. These dispersed active sites were investigated by hard and soft X-ray spectroscopy, which revealed that pyrrolic nitrogen ligands selectively bind Ni atoms in a distorted square-planar geometry that strongly resembles the active sites of molecular metal–porphyrin catalysts.  相似文献   
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5.
Research on Chemical Intermediates - FTIR spectroscopy and volumetric measurements are used to study the adsorption of CO (mainly 1% CO/He) in the temperature range 300–713 K on a...  相似文献   
6.
Quaternary ammonium cationic surfactants were synthesized from reformate, a liquid mixture of hydrocarbons (aromatics, naphthenes and paraffins), via chloromethylation/quaternization sequences. The petroleum surfactants thus obtained were evaluated as corrosion inhibitors for carbon steel in 1 M HCl, by gravimetry, potentiodynamic polarization and electrochemical impedance spectroscopy. The corrosion inhibiting efficiency was assessed as functions of surfactant concentration. The results showed that the inhibiting efficiency increased with surfactant concentration; its optimal value of 70 % was for a surfactant concentration of 320 mg/L at 25 °C. Potentiodynamic polarization measurements showed that the mixture acts as a mixed type inhibitor. The corrosion inhibiting mechanism is thought to proceed via an adsorption of the surfactant molecules on the steel surface, generating a film and hindering the active sites. Our experimental adsorption data were found to obey the Langmuir adsorption isotherm. SEM images of the treated specimens, revealing the likely formation of a protective film, demonstrated the inhibiting capacity of the petroleum quaternary ammonium surfactants against the carbon steel corrosion.  相似文献   
7.
High-resolution mass spectrometry coupled with pattern recognition techniques is an established tool to perform comprehensive metabolite profiling of biological datasets. This paves the way for new, powerful and innovative diagnostic approaches in the post-genomic era and molecular medicine. However, interpreting untargeted metabolomic data requires robust, reproducible and reliable analytical methods to translate results into biologically relevant and actionable knowledge. The analyses of biological samples were developed based on ultra-high performance liquid chromatography (UHPLC) coupled to ion mobility - mass spectrometry (IM-MS). A strategy for optimizing the analytical conditions for untargeted UHPLC-IM-MS methods is proposed using an experimental design approach. Optimization experiments were conducted through a screening process designed to identify the factors that have significant effects on the selected responses (total number of peaks and number of reliable peaks). For this purpose, full and fractional factorial designs were used while partial least squares regression was used for experimental design modeling and optimization of parameter values. The total number of peaks yielded the best predictive model and is used for optimization of parameters setting.  相似文献   
8.
We consider the problem of Lagrange polynomial interpolation in high or countably infinite dimension, motivated by the fast computation of solutions to partial differential equations (PDEs) depending on a possibly large number of parameters which result from the application of generalised polynomial chaos discretisations to random and stochastic PDEs. In such applications there is a substantial advantage in considering polynomial spaces that are sparse and anisotropic with respect to the different parametric variables. In an adaptive context, the polynomial space is enriched at different stages of the computation. In this paper, we study an interpolation technique in which the sample set is incremented as the polynomial dimension increases, leading therefore to a minimal amount of PDE solving. This construction is based on the standard principle of tensorisation of a one-dimensional interpolation scheme and sparsification. We derive bounds on the Lebesgue constants for this interpolation process in terms of their univariate counterpart. For a class of model elliptic parametric PDE’s, we have shown in Chkifa et al. (Modél. Math. Anal. Numér. 47(1):253–280, 2013) that certain polynomial approximations based on Taylor expansions converge in terms of the polynomial dimension with an algebraic rate that is robust with respect to the parametric dimension. We show that this rate is preserved when using our interpolation algorithm. We also propose a greedy algorithm for the adaptive selection of the polynomial spaces based on our interpolation scheme, and illustrate its performance both on scalar valued functions and on parametric elliptic PDE’s.  相似文献   
9.
Bending of the A = A (A of the group IVA) double bond neighboring is rationalized by the hyperconjugation phenomenon analysis. The bending is also observed for the high sized linear, cyclic or graphene-like compounds that imply the conjugated double bonds. The electronic delocalization takes place between occupied σ(π) and unoccupied π*(σ*) orbitals especially for compound implying Si and Ge atoms. Leading to rippled structure, this phenomenon affects the silicene and germane thickness sheets and probably would have some consequences on the properties of such compounds when they will be involved in the industries in the future. However we introduce a new parameter to assess the thickness of graphenic structures when the hyperconjugation takes place in the bonding framework. The study has been undertaken at high levels of theory like B3LYP/6-311 + G(3df,2p).  相似文献   
10.
Ca2+/calmodulin-dependent protein kinase II (CAMKIIδ) belongs to the serine/threonine kinase family, which is involved in a broad range of cellular events in cell survival and proliferation as well as a number of other signal transduction pathways. Thus, it is regarded a promising target for treatment of cancers. In the present paper, a three-dimensional quantitative structure–activity relationship and molecular docking were applied to investigate a series of new CAMKIIδ inhibitors of pyrazolopyrimidine derivatives. The determination coefficient (R2) and leave-one-out cross-validation coefficient (Q2) of CoMSIA model are 0.676 and 0.956, respectively. The predictive ability of this model was evaluated by the external validation using a test set of eight compounds with a predicted determination coefficient \(R^{ 2}_{\text{test}}\) of 0.80, besides the mean absolute error of the test set was 0.328 log units. Docking results are in concordance with CoMSIA contour maps, gave the information for interactive mode exploration. Based on those satisfactory results, newly designed molecules were predicted with highly potent CAMKIIδ inhibitory activity, additionally, they have showed promising results in the preliminary in silico ADMET evaluations. This study could expand our understanding of pyrazolopyrimidine derivatives as inhibitors of CAMKIIδ and would be of great help in lead optimization for early drug discovery of highly potent CAMKIIδ inhibitors.  相似文献   
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