Simulation, electrochemical packages

Commercial software dedicated to simulating electrochemical systems A few software packages dedicated to simulating electrochemical systems became commercially available in recent years. The common denominator of these software packages is that they have been specifically written for electrochemical applications hence, they incorporate electrochemical boundary conditions and have a user interface dedicated to electrochemical systems. Since these software packages are backed by commercial companies that provide support, documentation, and updates, they can be used by nonexperts. The two most popular packages are briefly reviewed ... 

Although the theoretical basis of the technique is different from other electrochemical-simulation packages, in operation it is just as powerful as DigiSim, allowing parameters to be computed for a variety of mechanisms, electrode geometries and experiment types. More information and representative references to Condecon, can be found at its website ... 

Electrochemical Simulation Package (ESP) is a free program which allows a PC to simulate virtually any mechanism by the following pulse techniques, i.e. cyclic voltammetry, square-wave voltammetry, chronoamperometry and sample DC polarography. The program can also be used in conjunction for fitting experimental data at solid and DME electrodes. It is the only package to explicitly claim to be bug-free . 

With the increased computational power of today s computers, more detailed simulations are possible. Thus, complex equations such as the Navier—Stokes equation can be solved in multiple dimensions, yielding accurate descriptions of such phenomena as heat and mass transfer and fluid and two-phase flow throughout the fuel cell. The type of models that do this analysis are based on a finite-element framework and are termed CFD models. CFD models are widely available through commercial packages, some of which include an electrochemistry module. As mentioned above, almost all of the CFD models are based on the Bernardi and Verbrugge model. That is to say that the incorporated electrochemical effects stem from their equations, such as their kinetic source terms in the catalyst layers and the use of Schlogl s equation for water transport in the membrane. 

Another possible approach, apparently not taken by any electrochemical simulator, is to render the equation set into a DAE set. Instead of substituting for Co as described above, one replaces the first equation of (9.92) by the algebraic equation for the boundary condition, and uses one of the available DAE packages to solve the system. 

Workers have also used a number of commercially available FEM packages to allow the simulation of immiscible liquid-liquid interfacial measurements [125-127] and approach curves for scanning electrochemical microscope applications [128]. Compton and coworkers have also used a commercial FEM package to model coupled heat and mass transport at a wire [129], and dissolution kinetics in flow-through devices [130]. 

A recent extension of this simulation package has been recently reported by Franco [2, 41, 43], called MS LIBER-T (Multiscale Simulator of Lithium Ion Batteries and Electrochemical Reactor Technologies). This model constitutes a breakthrough compared to the previously developed simulation package MEMEPhys penalized by its dependence on commercial software toolboxes and solvers such as Simulink. MS LlBER-T is coded on an independent C/Pyth(Mi language basis, highly flexible and portable (it can eventually be coupled to... 

---