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基于分子模拟的电场作用下的纳米尺度润湿性

Nanoscale wetting under electric field from molecular simulations.

作者信息

Daub Christopher D, Bratko Dusan, Luzar Alenka

机构信息

Department of Chemistry, Virginia Commonwealth University, Richmond, VA 23284-2006, USA.

出版信息

Top Curr Chem. 2012;307:155-79. doi: 10.1007/128_2011_188.

Abstract

Applying an electric field is a well-established experimental method to tune surface wettability. As accessible experimental length scales become shorter, the modification of interfacial properties of water using electric field must come to grips with novel effects existing at the nanoscale. We survey recent progress in understanding these effects on water interfacial tension and on water-mediated interactions using molecular simulations. We highlight the key role of external conditions in determining the system's response to applied electric field. We further discuss the role of appropriate boundary conditions in modeling polar fluids subject to collective polarization. The work reviewed here broadens the basic understanding of applied and internal field effects that can operate in condensed phase systems, from modulating local hydrophilicity/hydrophobicity of engineered and biological surfaces, to surface manipulation in nanofluidic devices.

摘要

施加电场是一种成熟的用于调节表面润湿性的实验方法。随着可及的实验长度尺度变得更短,利用电场对水的界面性质进行改性必须应对纳米尺度下存在的新效应。我们综述了利用分子模拟在理解这些效应如何影响水的界面张力以及水介导的相互作用方面的最新进展。我们强调了外部条件在决定系统对施加电场的响应中的关键作用。我们还进一步讨论了合适的边界条件在模拟受集体极化作用的极性流体中的作用。这里所综述的工作拓宽了对凝聚相系统中施加场和内场效应的基本理解,这些效应可用于调节工程表面和生物表面的局部亲水性/疏水性,以及纳米流体装置中的表面操控。

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