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Vol 485, No 1 (2019)
- Year: 2019
- Articles: 4
- URL: https://journals.rcsi.science/0012-5016/issue/view/9260
Physical Chemistry
Controlling Morphology of the Polymer Photoactive Layer in Photovoltaic Elements: Mesoscopic Simulation
Abstract
A concept of fabrication of well-organized conductive pathways in CP/NP blends in photovoltaic devices. It is assumed that to succeed in this task, one can use the property of AB diblock copolymers that, depending on the chemical structure of A and B blocks and the ratio between their lengths, these copolymers undergo microphase separation in bulk to form thermodynamically stable domains of cubic symmetry with 3D periodicity. Using a mesoscale simulation technique, we demonstrated that the morphology of the photoactive layer of photovoltaic devices can be controlled by selecting the surface NP modifier (responsible for the compatibility of NPs with the polymeric matrix), the chemical structure of the blocks of a conjugated copolymer, and their length.
39-42
Computer Simulation of the Structure of Multicomponent Oxide–Fluoride Melts
Abstract
Based on experimental data on density, molecular dynamics simulation of multicomponent oxide–fluoride melts SiO2–CaO–Al2O3–MgO–CaF2–Na2O–K2O–FeO in the approximation of the ionic bond model has been performed for the first time. The simulation results were discussed and compared with published experimental and calculated data. The obtained model suggested that the temperature dependence of the structure of the studied melt is weak. The diffusion mobility of fluoride ions and alkali metal ions was found to exceed that of the other ions. It was shown that the computer model provides adequate information on the structure of a melt of a certain chemical composition and also gives quite a realistic pattern of the atomic structure of a molten slag, which, in main parameters, agrees well with diffraction experiment data.
43-46
Self-Propagating High-Temperature Synthesis of ZrB2–B4C Composites with the Hollow-Shell Dispersed Phase
Abstract
The formation of the microstructure of ZrB2–B4C ceramic composites produced by SHS pressing has been studied. It has been shown that the exothermic interaction in a mixture of Zr, B, and C powders gives an equilibrium SHS product containing ZrB2 as a dispersed phase and B4C as a ceramic binder. The effect of the ceramic binder (B4C) content on the formation of the microstructure of SHS composites has been investigated.
47-49
Necking Instability Caused by Strain Softening of Poly(butylene succinate)
Abstract
Plastic strain of amorphous poly(butylene succinate) films in stretching was studied. Self-oscillating necking was detected at very low stretching rates, at which, according to the existing concepts, oscillations are impossible. It was concluded that the self-oscillations are a consequence of a previously unknown mechanism of instability of plastic flow.
50-52