Diffusive transport through nanopores: What the size of a molecule is?

IF 3.1 2区 化学 Q3 CHEMISTRY, PHYSICAL
Gian Marco Tuveri, Stefan Milenkovic, Matteo Ceccarelli, Igor Bodrenko
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引用次数: 0

Abstract

A flexible molecule can adjust its shape to diffuse through a pore having a diameter smaller than its average dimension. The fluctuations of molecular dimensions as well as the rotations of the molecule inside the pores require special attention to the definition of the molecular size descriptors for diffusive transport in the pores. Within the framework of the previously proposed theory of the steric free energy barrier, we suggest an effective spherical model of a molecule of an arbitrary shape and define two size descriptors-the effective average radius of the molecule and its variance. The two geometric parameters effectively encode both the fluctuations of the molecule and its rotation in the pore. Once determined for a molecule, they can be used to estimate the steric free energy in a pore of arbitrary radius. The results can be applied to diffusive transport through biological nanopores as well as to size-exclusion molecular filtering.

通过纳米孔的扩散传输:分子的大小是多少?
灵活的分子可以调整其形状,通过直径小于其平均尺寸的孔扩散。分子尺寸的波动以及孔内分子的旋转需要特别注意孔内扩散运输的分子尺寸描述符的定义。在先前提出的空间自由能势垒理论的框架内,我们提出了任意形状分子的有效球形模型,并定义了两个大小描述符——分子的有效平均半径及其方差。这两个几何参数有效地编码了分子的波动及其在孔隙中的旋转。一旦确定了分子的位阻自由能,它们就可以用来估计任意半径孔隙中的位阻自由能。该结果可应用于生物纳米孔的扩散传输以及尺寸排除分子过滤。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Journal of Chemical Physics
Journal of Chemical Physics 物理-物理:原子、分子和化学物理
CiteScore
7.40
自引率
15.90%
发文量
1615
审稿时长
2 months
期刊介绍: The Journal of Chemical Physics publishes quantitative and rigorous science of long-lasting value in methods and applications of chemical physics. The Journal also publishes brief Communications of significant new findings, Perspectives on the latest advances in the field, and Special Topic issues. The Journal focuses on innovative research in experimental and theoretical areas of chemical physics, including spectroscopy, dynamics, kinetics, statistical mechanics, and quantum mechanics. In addition, topical areas such as polymers, soft matter, materials, surfaces/interfaces, and systems of biological relevance are of increasing importance. Topical coverage includes: Theoretical Methods and Algorithms Advanced Experimental Techniques Atoms, Molecules, and Clusters Liquids, Glasses, and Crystals Surfaces, Interfaces, and Materials Polymers and Soft Matter Biological Molecules and Networks.
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