Characterising the throat diameter of through-pores in network structures using a percolation criterion
Characterising the throat diameter of through-pores in network structures using a percolation criterion
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DOI：
10.1080/00268976.2019.1654140
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发表时间：
2019-08
影响因子：
1.7
通讯作者：
K. Wang;C. Hall
中科院分区：
文献类型：
--
作者：
K. Wang;C. Hall
提出了一种模拟多孔材料孔喉直径的测量方法。孔喉直径是在网络结构中具有入口和出口的最窄孔的尺寸。孔喉直径的知识允许估计的最大分子的大小，可以通过网络结构不中断。在该方法中，沿着沿着穿过网络中的孔的简化路径构建虚拟圆（二维）或球体（三维）的链。可能的最大圆或球的直径是孔喉直径。该方法适用于两个2维模型（一个我们知道孔喉直径，一个我们不知道），以及预测在每种情况下的孔喉直径。还测定了三维DNA介导的水凝胶模型的孔喉直径。这种方法适用于任何多孔结构的分子坐标信息是可用的。在模拟中预测孔喉直径的能力对于确定可以通过水凝胶药物递送系统安全施用的分子的大小可能是有用的。图形摘要
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