A comprehensive kinetic Monte Carlo algorithm has been developed to investigate the formation process of a polyurethane/poly(methyl methacrylate) (PU/PMMA) interpenetrating polymer network (IPN), in which a component independent strategy is proposed to perform the simulation of simultaneous polycondensation and free radical polymerization. An empiric diffusion model based on the mass fraction of polymer is used to quantify the effect of diffusional limitations on MMA polymerization. Results show that the presence of acrylic monomers has little impact on the formation rate of PU, but the presence of the PU network can accelerate the polymerization of MMA. In addition, the effects of component mass ratio, acrylic cross-linker concentration, and [NCO]/[OH] ratio on the IPN formation kinetics are investigated based on the kinetic model. It is believed that the as-developed modeling strategy can be extended to other IPN systems and provide a better understanding of the interactions between chemically independent networks. 相似文献
Manganese oxides are good candidates of strongly correlated electron materials due to the uniqueness of electronic structure of manganese and the mobility of oxygen among lattice sites under external impacts. Here, we used electron beam as the excitation source to explore the structural evolution of YMnO3 and identified a new phase under the radiation of electron beam in the transmission electron microscope. Analyses of the electron energy‐loss spectra reveal that this phase originates from ordered oxygen vacancy. We applied the first principles calculation to pick out the optimized stable structure with a lower polarization, and verified its correctness by electron diffraction and image simulations. Analyses of density of states indicate that weak Y–O covalence is favorable for the existence of ferroelectricity, supporting the electrostatic nature of ferroelectricity in the YMnO3. 相似文献
A new visible light‐initiated 1,5‐hydride radical shift strategy has been developed to enable the one‐step functionalization of both a C(sp3) Br bond and a C(sp3) H bond adjacent to the same carbon atom. This visible light photoredox catalysis offers a mild and straightforward access to diverse five‐membered carbocyclic ring‐fused polycyclic hydrocarbons with high turnover numbers (TONs; up to 4.93×103) and broad substrate scope.
A series of geometry‐constrained iminopyridyl‐palladium chlorides were synthesized and characterized. These phosphine‐free palladium complexes were explored for their catalytic activities in both Suzuki and Heck cross‐coupling reactions, achieving turnover numbers as high as 106 towards various aryl bromides, even those containing various functionalities. In addition, the influence of substituents with steric and electronic factors was reflected by the differences observed in their activities.