Effects of pore structure and molecular size on diffusion in chromatographic adsorbents

J. F. Langford; M. R. Schure; Y. Yao; S. F. Maloney; A. M. Lenhoff

doi:10.1016/j.chroma.2006.06.060

Effects of pore structure and molecular size on diffusion in chromatographic adsorbents

J. F. Langford, M. R. Schure, Y. Yao, S. F. Maloney, A. M. Lenhoff

Research output: Contribution to journal › Article › peer-review

45 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	95-106
Number of pages	12
Journal	Journal of Chromatography A
Volume	1126
Issue number	1-2
DOIs	https://doi.org/10.1016/j.chroma.2006.06.060
State	Published - Sep 8 2006
Externally published	Yes

Funding

The support of the National Institutes of Health (grant no. R01 GM75047) is gratefully acknowledged. MRS also gratefully acknowledges the National Science Foundation under grant no. CHE-0213387 and the continued support of the Advanced Biosciences division of the Rohm and Haas Company.

Funders	Funder number
National Science Foundation	CHE-0213387
National Institutes of Health
National Institute of General Medical Sciences	R01GM075047
Rohm & Haas Company

Keywords

Brownian dynamics
Hindered transport
Intraparticle diffusion
Network model
Percolation
Protein diffusion

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10.1016/j.chroma.2006.06.060

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abstract = "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.",

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AU - Langford, J. F.

AU - Schure, M. R.

AU - Yao, Y.

AU - Maloney, S. F.

AU - Lenhoff, A. M.

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N2 - 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.

AB - 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.

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KW - Hindered transport

KW - Intraparticle diffusion

KW - Network model

KW - Percolation

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Effects of pore structure and molecular size on diffusion in chromatographic adsorbents

Abstract

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Keywords

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