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密度泛函理论与重整化群理论在纳米受限流体临界点研究中的应用。

Density functional theory integrated with renormalization group theory for criticality of nanoconfined fluids.

机构信息

Laboratory of Computational Chemistry, Department of Chemical Engineering Beijing University of Chemical Technology, Beijing 100029, China.

出版信息

J Phys Chem B. 2010 Mar 25;114(11):3894-901. doi: 10.1021/jp911070a.

Abstract

Nanoconfined fluids exhibit complicated behavior such as phase transitions, prewetting, wetting transitions, universal critical properties, and critical point shifts, attributed to the cooperative interactions of short- and long-range density fluctuations. In this work, a theoretical approach, an integrated density functional (DF) and renormalization group (RG) theory, is developed to investigate the critical properties of fluids confined in slit pores or bounded by single wall surfaces. The approach can take into account both the local and the long-range density fluctuations of confined fluids self-consistently. The predicted critical order parameter exponent beta is about 1/8, and the wetting exponent beta(s) is 1.056 +/- 0.011. These values are quite close to the two-dimensional Ising values, demonstrating that the new theoretical approach is reliable as a description of criticality in nanoconfined fluids. Correspondingly, the global phase transitions and surface wetting transitions are analyzed.

摘要

纳米受限流体表现出复杂的行为,如相变、预润湿、润湿转变、普遍的临界性质和临界点移动,这归因于短程和长程密度涨落的协同相互作用。在这项工作中,开发了一种理论方法,即集成密度泛函(DF)和重整化群(RG)理论,用于研究受限在狭缝孔或由单壁表面限制的流体的临界性质。该方法可以自洽地考虑受限流体的局部和长程密度涨落。预测的临界序参量指数β约为 1/8,润湿指数β(s)为 1.056±0.011。这些值与二维伊辛值非常接近,表明新的理论方法可靠地描述了纳米受限流体的临界性。相应地,分析了全局相转变和表面润湿转变。

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