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Polyethylenimine (PEI) is a promising candidate for CO2 capture. In this work, the physisorption and chemisorption of CO2 on various low-molecular-weight PEIs are investigated to identify the effect of chain architecture on sorption. The reliability of theoretical calculations are partially supported by our experimental measurements. Physisorption is(More)
The reactions of four hydroxyl-substituted alkylperoxy (RO2) radicals with four stabilized Criegee intermediates (SCIs) were investigated. Due to the existence of various reactive sites in both RO2 and SCI, various reaction modes were obtained. By adjusting the relative orientation of the two components of the reactants, different pathways were predicted.(More)
In this study, the effects of nanoparticle volume fraction, block stiffness, and diblock composition on the microstructure and electrical properties of composites are investigated using molecular dynamics simulation. It is shown that selective localization of conductive nanoparticles in a continuous block of diblock copolymer can dramatically reduce the(More)
Compared to single classifiers, ensemble learning offers significant and stable performance improvement, while ensemble pruning can improve efficiency and performance of the ensembles further, so both of them are hot topics, not only in traditional machine learning but also in recent data stream mining scopes. Aiming to provide a uniform platform and(More)
The microstructures of diblock copolymer/particle composites confined in slitpores have been investigated using a density functional theory approach. It has been shown that, under the condition of confinement, particles display different distributions near the solid surfaces, in the microdomains of two blocks, and at the microphase interfaces. The final(More)
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