Characterising the throat diameter of through-pores in network structures using a percolation criterion. (17th December 2019)

• Record Type: Journal Article
• Authors: Wang, Kye Won; Hall, Carol K.
• Is Part Of: Molecular physics. Volume 117:Number 23/24(2019)
• Page Start: 3614
• Page End: 3622
• Publication Date: 2019-12-17
• Subjects: Pore throat -- percolation -- computation -- porous materials; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2019.1654140
• Languages: English
• ISSNs: 0026-8976

Abstract

Abstract : We present a method for measuring the pore throat diameter of a simulated porous material. The pore throat diameter is the size of the narrowest pore that has both an entrance and an exit in a network structure. Knowledge of the pore throat diameter allows estimation of the size of the largest molecules that can travel through a network structure without interruption. In this method, a chain of virtual circles (in 2-dimensions) or spheres (in 3-dimensions) is constructed along a percolated path through the pores in a network. The diameter of the largest circle or sphere for which this is possible is the pore throat diameter. The method is applied to two 2-dimensional models (one where we know the pore throat diameter and one where we do not), and well predicts the pore throat diameters in each case. The pore throat diameter of a 3-dimensional DNA-mediated hydrogel model is also determined. This method is applicable to any porous structure for which molecular coordinate information is available. The ability to predict pore throat diameters in simulation could be useful for determining the size of molecules that can safely be administered by hydrogel drug delivery systems. GRAPHICAL ABSTRACT: