2. 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

3. Contents

4. 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
Jan 2016 PAGE 1

5. 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
Jan 2016 PAGE 2

6. 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
Jan 2016 PAGE 3

7. eQUMEC software
QUMEC Company
High technology research base
www.qumec.org