First-order liquid-liquid phase transition in nitrogen-oxygen mixtures
| Autor: | Yang-Shun Lan, Zhi-Guo Li, Qi-Feng Chen, Guo-Jun Li, Hua-Yang Sun, Lei Liu, Xiang-Rong Chen, Yun-Jun Gu, Zhijian Fu, Zhao-Qi Wang, Lu-Ning Li, Guang Yang |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
chemistry.chemical_classification
Phase transition Materials science chemistry.chemical_element 02 engineering and technology Classification of discontinuities 021001 nanoscience & nanotechnology 01 natural sciences Nitrogen Oxygen Chemical reaction symbols.namesake chemistry Chemical physics Phase (matter) 0103 physical sciences symbols Non-covalent interactions van der Waals force 010306 general physics 0210 nano-technology |
| Zdroj: | Physical Review B. 103 |
| ISSN: | 2469-9969 2469-9950 |
| DOI: | 10.1103/physrevb.103.144105 |
| Popis: | The first-order liquid-liquid phase transition (LLPT) describes the counterintuitive nature between two distinct liquids in a single system. However, the physical understanding of LLPT in simple liquid mixtures has remained elusive. Here, a first-order LLPT for nitrogen-oxygen (N-O) mixtures is investigated via extensive ab initio molecular dynamics simulations. The first-order LLPT is characterized by discontinuities of a short-range order and transport properties, occurring at the transition pressures identified by looking at isotherms. The LLPT in N-O mixtures is dominated primarily by the molecular-to-polymeric transformation. The resulting phase boundaries and further structural analysis show the crucial influence of oxygen on weakening the LLPT of N-O mixtures by promoting chemical reactions with nitrogen and crippling polymerizations. Furthermore, noncovalent interactions of short- to long-range van der Waals have evident impacts on the LLPT boundary. The introduction of the strongly constrained and appropriately normed functional with revised Vydrov--van Voorhis nonlocal correlation (SCAN-$r\mathrm{VV}10$) functional to describe the phase-transition behaviors improves the agreement with experimental data. The results highlight the characteristic features of the complex interplay in binary mixtures and revisit the first-order phase transition of dense nitrogen. |
| Databáze: | OpenAIRE |
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