AI 中文总结
研究人员基于经典密度泛函理论，提出新的微扰论贡献项，计算出溶剂液-气界面对溶解纳米颗粒的有效一体相互作用势，两种计算方法结果高度一致。
AI 中文摘要
本研究在经典密度泛函理论框架下探究可加二元方阱混合物的行为。利用方阱相互作用的几何结构，受基本测度理论启发，我们针对密度泛函提出了一种新形式的微扰论贡献项，该贡献项基于加权密度构建。我们将此泛函用于研究溶剂的液-气界面对溶解纳米颗粒的稀组分产生的有效一体相互作用，该有效一体相互作用会将纳米颗粒强烈吸引至界面。我们表明，这种有效相互作用势可通过两种方式计算：一是在纳米颗粒浓度较低但非零的情况下从全混合物的密度分布获取，二是在纳米颗粒密度趋近于零的稀极限下采用Widom插入定理计算，两种方法结果高度一致。
英文摘要
In this study we investigate the behavior of additive binary square-well mixtures within the framework of classical density functional theory. By leveraging on the geometrical structure of the square-well interaction, we propose a novel form of the perturbation theory contribution to the density functional in terms of weighted densities, inspired by fundamental measure theory. We apply this functional in order to study the effective one-body interaction due to the liquid-vapor interface of the solvent acting on a dilute component of dissolved nano particles. The effective one-body interaction attracts the nano particles strongly to the interface. We show that this effective interaction potential can be calculated either from the density profiles of the full mixture, at low but non-vanishing concentrations of the nano particles, or by employing the Widom insertion theorem in the dilute limit of vanishing density of nano particles. Both routes display excellent agreement.
Journal refMelih Gül, Roland Roth, Physica A Applications of Statistical Mechanics, Volume 674, 09.15.2026,130686
DOI：10.1016/j.physa.2025.130686
