Open-source toolbox for electromigrative separations

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®. This implementation defines a new scenario for numerical simulations of electromigrative separations in terms of four main novel and outstanding characteristics offered by OpenFOAM® : (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.

本研究提出一款面向电迁移问题的新型仿真工具箱。所提出的建模框架涵盖了构成动电与电渗现象的全部场域、相互作用与效应，可用于研究毛细管及芯片电迁移分离方法。该仿真工具箱基于OpenFOAM®平台，采用有限体积法（Finite Volume Method, FVM）开发而成。此实现依托OpenFOAM®提供的四项核心新颖且卓越的特性，为电迁移分离的数值仿真开辟了全新范式：(1) 原生支持三维建模；(2) 借助纳维-斯托克斯方程求解电渗流场；(3) 内置自动并行与超级计算支持；(4) 采用GNU通用公共许可协议（GNU-GPL）。借此，本研究首次面向电迁移分离领域科研群体，推出一款可适配毛细管区带电泳、等速电泳、等电聚焦等多种实验方法的仿真工具。在阐述该实现的核心特性之后，本文提供了多组验证与应用示例，用以阐明该工具箱的性能与应用潜力，同时旨在引发学界对其未来发展方向的探讨。