Effects of pore structure and molecular size on diffusion in chromatographic adsorbents
Effects of pore structure and molecular size on diffusion in chromatographic adsorbents
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DOI：
10.1016/j.chroma.2006.06.060
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发表时间：
2006-09-08
影响因子：
4.1
通讯作者：
Lenhoff, A. M.
中科院分区：
文献类型：
--
作者：
Langford, J. F.;Schure, M. R.;Lenhoff, A. M.
两种计算方法，即布朗动力学和网络建模，提出了用于预测的有效扩散系数的不同尺寸的探针在三个色谱吸附剂，其结构特性，确定以前使用电子断层扫描。三维重建的吸附剂提供详细的，明确的孔隙网络的特性，因此，没有假设必须作出关于孔隙性质，如连通性，孔隙半径和孔隙长度。从这两种建模方法获得的扩散率预测进行了比较，葡聚糖和蛋白质探针测量的实验扩散率。这两种计算方法捕获相同的定性结果，而它们的预测能力在吸附剂之间变化。(c)2006 Elsevier B.V.保留所有权利。
Two computational approaches, namely Brownian dynamics and network modeling, are presented for predicting effective diffusion coefficients of probes of different sizes in three chromatographic adsorbents, the structural properties of which were determined previously using electron tomography. Three-dimensional reconstructions of the adsorbents provide detailed, explicit characteristics of the pore network, so that no assumptions have to be made regarding pore properties such as connectivity, pore radius and pore length. The diffusivity predictions obtained from the two modeling approaches were compared to experimental diffusivities measured for dextran and protein probes. Both computational methods captured the same qualitative results, while their predictive capabilities varied among adsorbents. (c) 2006 Elsevier B.V. All rights reserved.