Open-source toolbox for electromigrative separations

doi:10.1016/j.cpc.2018.11.015

2019-04-01

PRE

Santiago Márquez Damián

Federico Schaumburg

Pablo A. Kler *

DOI：10.1016/j.cpc.2018.11.015

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摘要

En 中文

We present a novel simulation toolbox for electromigrative problems. The formulation presented includes all the fields, interaction and effects that configure both electrokinetic and electroosmotic phenomena for studying capillary and chip electromigrative separation methods. This simulation toolbox was developed by using the Finite Volume Method (FVM) in the platform OpenFOAM (R). This implementation defines a new scenario for numerical simulations of electromigrative separations in terms of four main novel and outstanding characteristics offered by OpenFOAM (R): (i) native 3D support, (ii) electroosmotic fluid flow solution by using Navier-Stokes equation, (iii) automatic parallel and supercomputing support, and (iv) GNU-GPL license. In this way, we put into consideration of the electromigrative separation community, for the first time, a simulation tool for a wide range of experimental methods such as capillary zone electrophoresis, isotachophoresis, and isoelectric focusing, among others. After presenting the main characteristics of the implementation, different validation and application examples are provided in order to illustrate the capabilities and potentialities of the library, but also trying to motivate a discussion about its future. Program summary Program title: electroMicroTransport Program Files doi: http://dx.doi.org/10.17632/9wpvypzj9y.1 Licensing provisions: GNU General Public License v3 External routines: Open FOAM (R) v17.12, v18.06 Nature of problem: 3D multiphysics problems involving fluid dynamic and electromigrative phenomena in capillaries and microfluidic chips. Solution method: Navier-Stokes, charge conservation and transport equations solved via the Finite Volume Method running in shared and distributed memory parallel platforms. (C) 2018 Elsevier B.V. All rights reserved.

Keyword:

Finite volume method

OpenFOAM (R)

High performance parallel simulations

Electroosmotic flow

Electrophoresis

Isoelectric focusing

Isotachophoresis