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

Abstract

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.

High‐resolution electrophoretic simulations: Performance characteristics of one‐dimensional simulators

“…A historical overview together with information on the availability of dynamic simulators is in given in [27] and simulation examples together with a comprehensive list of applications can be found in [28]. The development of new electrophoretic computer models and the use of computer simulation of electrophoretic processes increased significantly during the last few years [17][18][19][20][21][22][23][24][25][26].…”

“…The development of new electrophoretic computer models and the use of computer simulation of electrophoretic processes increased significantly during the last few years [17][18][19][20][21][22][23][24][25][26]. Our interest is focused on one-dimensional transient electrophoresis models, which allow high-resolution, real-power simulations for any electrolyte arrangements, including those associated with zone electrophoresis, isotachophoresis (ITP) and isoelectric focusing [27,28]. These models are based on the principles of electroneutrality and conservation of mass and charge and solve equations that are derived from the transport concepts in solution under the influence of a d.c. electric field together with user-supplied conditions, including initial concentration distributions, pKa values, mobilities, column length, column segmentation and current density or voltage applied.…”

“…GENTRANS is based on the generalized model of Bier and co-workers [1,5,29,30], which was later extended and adapted for PC use [16,17,[26][27][28], and is available from the authors. SIMUL5 emerged from previous versions of SIMUL, which were less sophisticated [7,8].…”

“…In this work, two comprehensive simulators with a uniform grid, GENTRANS [16,17,[26][27][28] and SIMUL5 [18], and one simulator with an adaptive grid, SPRESSO [23][24], were used to simulate the dynamics of different configurations, including migrating hybrid boundaries, an isotachophoretic boundary and the zone electrophoretic separation of ten monovalent anions. GENTRANS is based on the generalized model of Bier and co-workers [1,5,29,30], which was later extended and adapted for PC use [16,17,[26][27][28], and is available from the authors.…”

Approximation of weak solution for the problem of a pH-gradient creation in isoelectrofocusing

“…The distribution of substances in solution is close to a Gaussian distribution. However, in 2000-2006 (see [11][12][13][14][15][16][17][18]) with the help of numerical simulation of the non-stationary problem, it was revealed that the natural pH-gradients at large intensity of the external electric field in the stationary mode have a step function profile and the distribution of concentration close to rectangular profiles. These results were partially confirmed by experiments.…”