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Ruddlesden–Popper 2D Component to Stabilize γ‐CsPbI <sub/>3</sub> Perovskite Phase for Stable and Efficient Photovoltaics
摘要： In this work, a predictive nonrandom two-liquid (NRTL) equation analyzed from binary experimental data is proposed to model the solid?liquid equilibrium in the n-alkanes mixture. The predictive NRTL describes the nonideality of the ordered solid phase, whose binary interaction parameters are obtained from a correlation formula. The mathematical form of the correlation formula is summarized from the relationship between the excess Gibbs free energy and the carbon number mismatch parameter in binary mixtures. The coe?cients of the correlation formula are regressed from binary experimental data. With this model, it is possible to provide ordered-rotator solid transition phase diagrams with complete or partial miscibility. The crystallization behaviors of nine mixtures are also used to test the model, indicating adequate accuracy. Furthermore, the predictive NRTL can predict potential multiple solid solutions, whose number is changeable with the n-alkanes range of the feed, and the concentration of each solid solution is a normal distribution.
关键词： binary interaction parameters,predictive NRTL,multiple solid solutions,n-alkanes,solid?liquid equilibrium
更新于2025-09-19 17:13:59
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Temperature Dependence in the NEXAFS Spectra of <i>n</i> -Alkanes
摘要： The Near Edge X-ray Absorption Fine Structure (NEXAFS) spectra of orthorhombic single crystals of n-octacosane (n-C28H58), recorded at room temperature (298 K) and at cryogenic temperatures (93 K), show distinct differences. The characteristic carbon 1s → σ*C-H band in the NEXAFS spectrum of n-C28H58 is broader and has a lower energy onset in its room temperature spectrum than in its NEXAFS spectrum recorded at cryogenic temperatures. Density functional theory simulations show that nuclear motion and molecular disorder contribute to the observed spectral broadness and are the origin of the low-energy onset of the C-H band in the room temperature spectrum.
关键词： Temperature Dependence,Quantum Chemistry,n-Alkanes,NEXAFS,Molecular Structure,Spectroscopy
更新于2025-09-11 14:15:04