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Dissipative particle dynamics simulation of on-chip hydrodynamic chromatography
Yongmei Wang1, Wenhua Jiang, Sarah Miller
1Department of Chemistry, The University of Memphis, Memphis, TN 38152-3550, USA. ywang@memphis.edu
Journal of Chromatography. A
|June 11, 2008
Summary
Dissipative particle dynamic simulations revealed that hydrodynamic chromatography (HDC) accurately predicts polymer elution times, except when significant chain stretching occurs, leading to elution order reversal.
Area of Science:
- Computational fluid dynamics
- Polymer physics
- Chromatography
Background:
- On-chip hydrodynamic chromatography (HDC) is used for flexible polymer separations.
- Accurate theoretical models are needed for predicting polymer behavior in HDC.
Purpose of the Study:
- Compare simulation results with theoretical models for HDC.
- Investigate deviations from theory due to polymer chain stretching.
Main Methods:
- Dissipative particle dynamic (DPD) simulations were employed.
- DPD fully accounts for hydrodynamic interactions.
Main Results:
- Simulation elution times align with theory when chain stretching is minimal.
- Significant chain stretching causes deviations and elution order reversal around Deborah number 8.
- Aris-Taylor equation is applicable for small solutes and polymer chains with a modified Peclet number.
Conclusions:
- DPD simulations provide a reliable method for studying HDC separations.
- Chain stretching significantly impacts polymer elution order in HDC.
- Theoretical models require adjustments for significant chain stretching in HDC.
