High‐resolution computer simulations of EKC

Breadmore, Michael C.; Quirino, Joselito P.; Thormann, Wolfgang

doi:10.1002/elps.200800671

Cited by 21 publications

(32 citation statements)

References 66 publications

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“…The analytes are then separated by normal MEKC principles; however, they experience a micelle gradient and thus the resolution is To investigate the mechanism of transient trapping MEKC in more detail, we have undertaken computer simulations using a modified version of GENTRANS that includes secondary equilibria that can be used to account for the micelle interactions that occur in MEKC. We have recently demonstrated the ability of this software to simulate simple MEKC separations as well as sweeping [13]. Here, we present the results of our simulations to highlight the detailed mechanism of transient trapping MEKC with regard to its ability for sensitivity enhancement and also for enhanced resolution.…”

Section: Introductionmentioning

confidence: 93%

Insight into the mechanism of transient trapping in micellar electrokinetic chromatography

2011

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Transient trapping is a new mechanism of on-line sample concentration and separation that has recently been presented. It involves the injection of a short length of micellar solution in front of the sample, making it similar to sweeping in partial-filling MEKC. Here, we examine the mechanism of transient trapping by the use of computer simulations and compare it to sweeping in MEKC for the two analytes, sulforhodamine B and 101. The simulation results confirm the mechanism for concentration and separation originally proposed. The mechanism for concentration is similar to sweeping since the analytes are picked and accumulated by the micelles that penetrate the sample zone. The mechanism for separation is however quite unique since the concentrated analytes are trapped for a few seconds on the sample/micelle boundary before they are released as the concentration of micelle is reduced as it undergoes electromigration dispersion and the analytes separate down a micelle gradient. Simulation results suggested that a significant contribution of band broadening arises from the micelle gradient, with shallower gradients resulting in broader peaks. However, this is offset by an increase in selectivity, such that resolution was enhanced even though the peaks are broader. Transient trapping analysis with similar resolution to those obtained by sweeping MEKC could be achieved in 1/10 of the time and 1/4 of the capillary length, which results in a 2-3 times increase in sensitivity.

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Section: Introductionmentioning

confidence: 93%

Insight into the mechanism of transient trapping in micellar electrokinetic chromatography

2011

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“…Because dissociationÀassociation reactions are fast compared with the mass transport [39,40], ion concentrations are constrained by a coupled set of mass action relations, namely the dissociation of water and the dissociationÀassociation equilibria of the components. Special versions of SIMUL [72][73][74] and GENTRANS [75] also feature secondary equilibria between analytes and buffer additives, which allow the performance of EKC simulations. Other codes included equilibria of solutes with paper surface [30,31] or channel walls [76][77][78], and one code dealt with the modeling of electrophoretic solute transport between two liquid phases [79].…”

Section: Model Features and Considerations For Running A Simulationmentioning

confidence: 99%

“…This is illustrated here with ZE, ITP, IEF and EKC separation examples. The data shown were produced with GENTRANS, the simulator based on the work of Bier, Mosher, Thormann, Breadmore and coworkers [1,37,38,44,[49][50][51][52][53][54]75].…”

Section: Simulation Examplesmentioning

confidence: 99%

“…Furthermore, a simplified version of SimulChir was used to study the interconversion of lorazepam enantiomers in the presence of highly sulfated b-cyclodextrin, which comprises multiple charged chiral selectors [211]. GENTRANS has recently been modified to include the interaction of analytes with an electrolyte additive to allow the simulation of liquid phase EKC separations [75]. The modifications account for interaction of weak and strong acid and base analytes with a single weak or strong acid or base background electrolyte additive and can be used to simulate EKC separations with charged or neutral additives.…”

Section: Aspects Of Ekc and Sweepingmentioning

confidence: 99%

“…Simulations of separations of alkylphenyl ketones under real experimental conditions were performed using mobility and interaction constant data obtained from the literature and agreed well with experimental separations. All simulations were performed under real experimental conditions using a 47 cm capillary and a voltage of 20 kV and represent the first quantitative attempt at simulating EKC separations with and without sweeping [75].…”

Section: Aspects Of Ekc and Sweepingmentioning

confidence: 99%

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Dynamic computer simulations of electrophoresis: A versatile research and teaching tool

et al. 2010

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Software is available, which simulates all basic electrophoretic systems, including moving boundary electrophoresis, zone electrophoresis, ITP, IEF and EKC, and their combinations under almost exactly the same conditions used in the laboratory. These dynamic models are based upon equations derived from the transport concepts such as electromigration, diffusion, electroosmosis and imposed hydrodynamic buffer flow that are applied to user-specified initial distributions of analytes and electrolytes. They are able to predict the evolution of electrolyte systems together with associated properties such as pH and conductivity profiles and are as such the most versatile tool to explore the fundamentals of electrokinetic separations and analyses. In addition to revealing the detailed mechanisms of fundamental phenomena that occur in electrophoretic separations, dynamic simulations are useful for educational purposes. This review includes a list of current high-resolution simulators, information on how a simulation is performed, simulation examples for zone electrophoresis, ITP, IEF and EKC and a comprehensive discussion of the applications and achievements.

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Dynamic computer simulations of electrophoresis: Three decades of active research

et al. 2009

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Dynamic models for electrophoresis are based upon model equations derived from the transport concepts in solution together with user-inputted conditions. They are able to predict theoretically the movement of ions and are as such the most versatile tool to explore the fundamentals of electrokinetic separations. Since its inception three decades ago, the state of dynamic computer simulation software and its use has progressed significantly and Electrophoresis played a pivotal role in that endeavor as a large proportion of the fundamental and application papers were published in this periodical. Software is available that simulates all basic electrophoretic systems, including moving boundary electrophoresis, zone electrophoresis, ITP, IEF and EKC, and their combinations under almost exactly the same conditions used in the laboratory. This has been employed to show the detailed mechanisms of many of the fundamental phenomena that occur in electrophoretic separations. Dynamic electrophoretic simulations are relevant for separations on any scale and instrumental format, including free-fluid preparative, gel, capillary and chip electrophoresis. This review includes a historical overview, a survey of current simulators, simulation examples and a discussion of the applications and achievements of dynamic simulation.

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High‐resolution computer simulations of EKC

Cited by 21 publications

References 66 publications

Insight into the mechanism of transient trapping in micellar electrokinetic chromatography

Insight into the mechanism of transient trapping in micellar electrokinetic chromatography

Dynamic computer simulations of electrophoresis: A versatile research and teaching tool

Dynamic computer simulations of electrophoresis: Three decades of active research

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