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The aim of this book is to review innovative physical multiscale
modeling methods which numerically simulate the structure and
properties of electrochemical devices for energy storage and
conversion. Written by world-class experts in the field, it
revisits concepts, methodologies and approaches connecting ab
initio with micro-, meso- and macro-scale modeling of components
and cells. It also discusses the major scientific challenges of
this field, such as that of lithium-ion batteries. This book
demonstrates how fuel cells and batteries can be brought together
to take advantage of well-established multi-scale physical modeling
methodologies to advance research in this area. This book also
highlights promising capabilities of such approaches for
inexpensive virtual experimentation. In recent years,
electrochemical systems such as polymer electrolyte membrane fuel
cells, solid oxide fuel cells, water electrolyzers, lithium-ion
batteries and supercapacitors have attracted much attention due to
their potential for clean energy conversion and as storage devices.
This has resulted in tremendous technological progress, such as the
development of new electrolytes and new engineering designs of
electrode structures. However, these technologies do not yet
possess all the necessary characteristics, especially in terms of
cost and durability, to compete within the most attractive markets.
Physical multiscale modeling approaches bridge the gap between
materials' atomistic and structural properties and the macroscopic
behavior of a device. They play a crucial role in optimizing the
materials and operation in real-life conditions, thereby enabling
enhanced cell performance and durability at a reduced cost. This
book provides a valuable resource for researchers, engineers and
students interested in physical modelling, numerical simulation,
electrochemistry and theoretical chemistry.
The aim of this book is to review innovative physical multiscale
modeling methods which numerically simulate the structure and
properties of electrochemical devices for energy storage and
conversion. Written by world-class experts in the field, it
revisits concepts, methodologies and approaches connecting ab
initio with micro-, meso- and macro-scale modeling of components
and cells. It also discusses the major scientific challenges of
this field, such as that of lithium-ion batteries. This book
demonstrates how fuel cells and batteries can be brought together
to take advantage of well-established multi-scale physical modeling
methodologies to advance research in this area. This book also
highlights promising capabilities of such approaches for
inexpensive virtual experimentation. In recent years,
electrochemical systems such as polymer electrolyte membrane fuel
cells, solid oxide fuel cells, water electrolyzers, lithium-ion
batteries and supercapacitors have attracted much attention due to
their potential for clean energy conversion and as storage devices.
This has resulted in tremendous technological progress, such as the
development of new electrolytes and new engineering designs of
electrode structures. However, these technologies do not yet
possess all the necessary characteristics, especially in terms of
cost and durability, to compete within the most attractive markets.
Physical multiscale modeling approaches bridge the gap between
materials' atomistic and structural properties and the macroscopic
behavior of a device. They play a crucial role in optimizing the
materials and operation in real-life conditions, thereby enabling
enhanced cell performance and durability at a reduced cost. This
book provides a valuable resource for researchers, engineers and
students interested in physical modelling, numerical simulation,
electrochemistry and theoretical chemistry.
This book provides an intuitive yet sound understanding of how
structure and properties of solids may be related. The natural link
is provided by the band theory approach to the electronic structure
of solids. The chemically insightful concept of orbital interaction
and the essential machinery of band theory are used throughout the
book to build links between the crystal and electronic structure of
periodic systems. In such a way, it is shown how important tools
for understanding properties of solids like the density of states,
the Fermi surface etc. can be qualitatively sketched and used to
either understand the results of quantitative calculations or to
rationalize experimental observations. Extensive use of the orbital
interaction approach appears to be a very efficient way of building
bridges between physically and chemically based notions to
understand the structure and properties of solids.
This book provides an intuitive yet sound understanding of how
structure and properties of solids may be related. The natural link
is provided by the band theory approach to the electronic structure
of solids. The chemically insightful concept of orbital interaction
and the essential machinery of band theory are used throughout the
book to build links between the crystal and electronic structure of
periodic systems. In such a way, it is shown how important tools
for understanding properties of solids like the density of states,
the Fermi surface etc. can be qualitatively sketched and used to
either understand the results of quantitative calculations or to
rationalize experimental observations. Extensive use of the orbital
interaction approach appears to be a very efficient way of building
bridges between physically and chemically based notions to
understand the structure and properties of solids.
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