It is a pleasure to introduce eQUMEC for multiscale and multiphysics simulation/designing of energy storage systems namely Li-ion batteries, Li-air batteries and hybrid-supercapacitors. This software has been developed since 2013. First version of eQUMEC was successfully released in 2015. This version was limited to industrial use and not for public research. First version of eQUMEC could simulate a cell of Li-ion battery. This version was used to design Li-ion cell for high rate application and several other important applications. Second version is considerably mature and is developed for academic purposes and public research. Many options and enhanced algorithms are added to this version. This version is not limited to a cell and module/pack of energy storage systems could be simulated. In addition, Second version of eQUMEC goes beyond Li-ion battery and modules for simulating of Li-air battery and hybrid-supercapacitor are also added. eQUMEC 2nd version is designed for academic purposes. This version would release by public announcement. This bulletin is trying to have an introductory technical information of second version of eQUMEC.

Hamed, PhD

CEO of QUMEC

Welcome

Contents

Nowadays, Li-ion batteries, Li-air batteries and hybrid supercapacitors are the cynosure of researchers in field of energy storage systems and manipulating active materials for them is still a challenging issue on developing the overall performance of these kinds of systems. Scientists and engineers are constantly trying to develop energy storage systems to introduce more reliable one with highest possible power. Meanwhile, several other issues are technically important i.e. rate capability, cyclic life, safety, energy density and etc. Although, use of energy storage systems like Li-ion battery is commonplace in mobile phones and laptops, they have many high tech. applications. In medicine, Li-ion batteries are used in actuating nerve system, drug delivery, cardiovascular system and etc. In case of drug delivery system, needed capacity of 10 to 1000 µAh is claimed. This level of capacity scale is achievable by micro- to milli-scale Li-ion cell. Li-air batteries are underdevelopment due to their very high theoretical capacity. These technologies are commonly going to use in electrical vehicles and hybrid ones. Any development in mentioned energy storage systems would be useful to reduce the price of consumption energy.

Hence many professionals around the globe are working to introduce better energy storage systems. To pursue this goal, understanding mechanisms of involved physical and chemical phenomena in these systems are important and improving battery technology is tightly adhered to the basic science of battery or demystifying mechanisms. To understand mentioned phenomena in battery, computational

methods are widely used. Available standard and advanced computational methods could estimate physical constant and also could predict dynamics in systems. A good computational method is a multiscale and multiphysic one which enables us to consider more

and deep details of a system in a unified algorithm. In general, computational models of any energy storage systems are engaged in is multiscale. Designing energy storage systems are started from an electrochemical cell to final operational systems. Designing an electrochemical cell is first step. Then several cells would make a modules and several module together is final battery pack. Designing a stable cell is keystone of any battery pack. Many engineering and scientific subjects are involved in designing an electrochemical cell which are mainly at micro and meso scales. On the other hand, important

subjects in designing module and pack are mainly macroscale like thermal management systems and electrical charging and discharging regimes.

Energy Storage Systems

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This is a professional software for simulating electrochemical energy storage systems. With this software following systems could be designed:

1. Li-ion batteries

2. Li-air batteries

3. Hybrid-supercapacitors

4. Future battery technologies (available in 3rd version)

Along with these energy storage systems, this software is capable to simulate novel module and pack systems for Bio-applications, electric vehicles, electronic devices and related applications. This package has focused on electrical storage technologies and has been equipped by ab initio method, continuous and stochastic techniques for multiscale/multiphysic simulation.

eQUMEC package would help researchers, scientists and engineers to design novel energy storage systems as it is equipped by well-developed computational techniques (atomics ab initio methods to macroscale Fickian approach).

This software has toolbox for designing Li-ion batteries/Supercapacitors/Li-air batteries from nano to macroscale by considering ionic transport, thermal effect, stress in active materials, condition at surface of active material and even more, a database for choosing

different electrolytes and active materials. This software has graphical user interface (GUI) to visualize each step of simulation. GUI of eQUMEC has several panels to visualize several issues like crystal structure of materials at nanoscale, particle shapes of active materials at microscale, final shape of cell, final shape of battery pack. eQUMEC could process and visualize calculated results or send them to other software for more processing.

eQUMEC has a toolbar for setting or designing active

material, electrolyte, cell shape, charging and discharging, thermal properties, mechanical properties, cyclic life/capacity fade and final analysis.

Following order represents common steps of a simulation with eQUMEC step by step:

eQUMEC Software

eQUMEC 2nd version

eQUMEC 1st version

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1. Designing cell and battery pack

2. Designing or selecting active materials

3. Selecting electrolyte

4. Set charge and discharge conditions

5. Active thermal effects and stress condition

6. Active battery degradation i.e. capacity fade and formation of SEI

7. Active battery thermal management systems

8. Active battery management systems

9. Running simulation

10. Post-processing of calculated results.

eQUMEC has two main computational algorithms. First is an algorithm of total energy spin polarized calculation. Second is macro/mesoscale Fickian approach of ionic diffusion and heat transferring and stress evolution. The second algorithm has been equipped by Butler-Volmer equation, stochastic methods and other related transport equations.

Combination of atomistic total energy spin polarized calculation and macro/mesoscale transport equations could enhanced computational abilities from nanoscale to macroscale via a multiscale simulation.

Spin polarized total energy calculation in eQUMEC is very useful to calculate some thermodynamic and kinetic parameters by ab initio calculation, that is to say, new materials for energy storage technology would be checked. Although wide range of materials have been carefully checked for energy storage technology even with different particle shapes, replacing Li ions with other ions and many other novel ideas are still challenging. These last subject could be studied by eQUMEC. Beside ionic transport calculation, estimation of temperature distribution and stress formation in active materials are other subjects in eQUMEC. In addition, formation of solid electrolyte interface (SEI) and active materials porosity could be simulated by eQUMEC. Porosity is directly defined at mesoscale and an average method has been used for a macroscale simulation. eQUMEC has two modules for designing thermal management system (cooling system) and battery management system to prevent from abusing of battery during charging and discharging.

LiNi0.5Mn1.5O4 active material crystal structure and numerical meshes in eQUMEC 2ndt version for atomistic total energy calculation in real space with powerful toolbox.

eQUMEC Software

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eQUMEC software QUMEC Company High technology research base

www.qumec.rog