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利用密度泛函理论并结合改进的基本度量理论研究了球形微腔中AaDd型氢键流体的相态结构.首先,根据氢键流体在球腔中的吸附-脱附等温线以及相应的巨势等温线获得不同条件下氢键流体的相图.在此基础上,重点讨论了氢键作用、球腔尺寸以及腔壁与流体之间的相互作用等因素对氢键流体相平衡特征的影响.结果表明,流体层化转变和毛细凝聚的临界温度、临界密度和临界相区域等相态特征与这些因素密切相关.研究结果可为进一步揭示几何约束下氢键流体的相平衡及聚集态结构提供可能的理论线索.
The phase structure of AaDd hydrogen-bonding fluid in spherical microcavities was investigated by using density functional theory and improved basic measurement theory.First, according to the adsorption-desorption isotherms of hydrogen-bonding fluid in the spherical cavity and the corresponding potential The phase diagrams of hydrogen-bonding fluid under different conditions were obtained, and the effects of hydrogen bonding, the size of the cavity and the interaction between the cavity wall and the fluid on the phase equilibrium of the hydrogen-bonding fluid were discussed. The results show that the critical temperature, critical density and critical phase region of the fluid stratification and capillary condensation are closely related to these factors.These results are helpful to further reveal the phase equilibrium and the aggregation structure of the hydrogen bonding fluid under geometrical constraints Possible theoretical clues.