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氢键流体中Janus粒子的过量熵

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Janus粒子在结构和性质上的特殊性使其在不同溶剂中呈现出丰富的聚集态结构和相态结构,这与其在溶液中的过量熵密切相关.本文以Janus粒子与氢键流体的稀溶液体系为例,利用经典流体的密度泛函理论研究了氢键流体中Janus粒子的过量熵.首先在极稀条件下给出Janus粒子外氢键流体中的局域密度分布,由此得到Janus粒子与氢键流体的二体分布函数,进而计算了不同情况下的过量熵.在此基础上,阐明了Janus粒子与氢键流体间的相互作用、氢键流体的体相密度、氢键强度和氢键官能度等因素对过量熵的影响.本研究旨在揭示这些因素对过量熵的调控机制,在定量水平上明确Janus粒子在溶液中组装的驱动力,从而为深入研究其聚集态结构提供可借鉴的理论线索.
Excess Entropy of Janus Particles Immersed in Hydrogen Bonding Fluids
Rich aggregation states and phase behavior of Janus particles can be observed in various solvents because of its characterized features,which is closely related to its excess entropy in solution.For the mixture of Janus particles immersed in a hydrogen-bonding(HB)fluid,we presented the excess entropy of a Janus particle in the limit of dilute solution.This investigation was performed by means of the density functional theory for classical fluids.With the aid of local density profiles of HB fluid around the Janus particle under various conditions,the pair correlation functions were given and then were employed to calculate the excess entropy.Furthermore,the effect of interactions between Janus particle and HB fluid,bulk density of HB fluid,HB strength and HB functionality on the excess entropy was elucidated.An attempt was made to find the dependence of the excess entropy on these factors such that the driving force of the assembly of Janus particles can be quantitatively presented.As a result,it is expected that such an effort can provide useful clues to investigate aggregation of Janus particles.

Janus particleHydrogen bonding fluidExcess entropyClassical density functional theory

陈晴晴、李江涛、黄欣蓉、顾芳、王海军

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河北大学化学与材料科学学院,保定 071002

河北大学 河北省化学生物学重点实验室, 保定 071002

河北大学 药物化学与分子诊断教育部重点实验室, 保定 071002

Janus粒子 氢键流体 过量熵 经典密度泛函理论

河北省中央引导地方科技发展资金项目河北省自然科学基金河北大学多学科交叉研究项目

236Z7601GB2022201050DXK202112

2024

高等学校化学学报
中华人民共和国教育部委托 吉林大学和南开大学

高等学校化学学报

CSTPCD北大核心
影响因子:1.067
ISSN:0251-0790
年,卷(期):2024.45(2)
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