Dynamic computer simulations of electrophoresis: Three decades of active research

Abstract

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.

Insight into the mechanism of transient trapping in micellar electrokinetic chromatography

“…The computer program used is based upon the model of Bier et al [14] with mathematical model and the construction of the numerical simulation scheme presented in Saville and Palusinski [15] and Palusinski et al [16], respectively, and is most recently described within Breadmore, Thormann and co-workers [13,[17][18][19]. The program was implemented on Itanium2 1.6 GHz processors housed in the Tasmanian Partnership for Advanced Computing (TPAC).…”

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

“…The column is thereby divided into an array of compartments with identical or different cross sections in which the solutions are mixed as they flow through the compartments. GENTRANS and SPRESSO consider the electrophoretic mobilities of small molecular [29]. Boundary conditions on the component concentrations at the column ends, i.e.…”

“…For that purpose, the inclusion of polyvalent components, including ampholytes, into the earlier versions of SIMUL and GENTRANS, was a crucial step. The early simulation work is summarized in [2,3], a survey of key publications published thereafter together with practical aspects for CE are given in [4], and a historical overview is provided in [29]. Key areas include the study of (i) electrophoretic boundaries and regulating principles, (ii) aspects of ITP and MBE, (iii) the fundamentals of IEF, (iv) features of ZE and sample stacking and (v) aspects of EKC and sweeping.…”

“…Many dynamic models of various degrees of complexity have been described in the literature [1][2][3][4]. A historical overview together with information on the availability of dynamic simulators is given elsewhere [29]. Most of the dynamic simulators are 1-D. Roberts developed a model with two spatial dimensions [41,42] and Shim et al [70,71] reported the use of a 2-D simulator to provide insight into the behavior of electrophoretic zones migrating through tapered and curved channels.…”

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.…”