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EBOOK - Computational Design of Battery Materials - Full Edition (Dorian A. H. Hanaor)
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This book presents an essential survey of the state of the art in the application of diverse computational methods to the interpretation, prediction, and design of high-performance battery materials. Rechargeable batteries have become one of the most important technologies supporting the global transition from fossil fuels to renewable energy sources. Aided by the growth of high-performance computing and machine learning technologies, computational methods are being applied to design the battery materials of the future and pave the way to a more sustainable energy economy.
In this contributed collection, leading battery material researchers from across the globe share their methods, insights, and expert knowledge in the application of computational methods for battery material design and interpretation. With chapters featuring an array of computational techniques applied to model the relevant properties of cathodes, anodes, and electrolytes, this book provides the ideal starting point for any researcher looking to integrate computational tools in the development of next-generation battery materials and processes.
Table of contents (22 chapters)
Front Matter
Pages i-xxiv
Download chapter PDF
Introduction: Battery Materials: Bringing It All Together for Tomorrow’s Energy Storage Needs
Dorian A. H. Hanaor
Pages 1-12
Atomistic Simulations of Battery Materials and Processes
Tridip Das, Moon Young Yang, Boris V. Merinov, William A. Goddard III
Pages 13-76
Ab Initio Interfacial Electrochemistry Applied to Understanding, Tuning and Designing Battery Chemistry
Arthur Hagopian, Anja Kopač Lautar, Jean-Sébastien Filhol
Pages 77-110
Electrolyte-Electrode Interfaces: A Review of Computer Simulations
Trinidad Méndez-Morales, Hadrián Montes-Campos, Diddo Diddens, Christian Schröder, Luis M. Varela
Pages 111-136
Many-Particle Na-Ion Dynamics in NaMPO4 Olivine Phosphates (M = Mn, Fe)
T. Flack, S. A. Jobbins, S. E. Boulfelfel, S. Leoni
Pages 137-167
Modeling Ionic Transport and Disorder in Crystalline Electrodes Using Percolation Theory
Alexander Urban
Pages 169-185
Crystal Structure Prediction for Battery Materials
Ziheng Lu, Bonan Zhu
Pages 187-210
First-Principles Calculations for Lithium-Sulfur Batteries
Qiu He, Wenshan Xiao, Mingwei Wu, Yan Zhao
Pages 211-240
Nanoscale Modelling of Substitutional Disorder in Battery Materials
Alex Aziz, Oier Arcelus, Alfonso Gallo-Bueno, Andrey Golov, Oier Lakuntza, Javier Carrasco
Pages 241-268
Machine Learning Methods for the Design of Battery Manufacturing Processes
Kailong Liu, Mona Faraji Niri, Geanina Apachitei, David Greenwood, James Marco
Pages 269-292
Theoretical Approaches for the Determination of Defect and Transport Properties in Selected Battery Materials
Yohandys A. Zulueta, My Phuong Pham-Ho, Minh Tho Nguyen
Pages 293-328
Applications of Ab Initio Molecular Dynamics for Modeling Batteries
Joshua Young, Manuel Smeu
Pages 329-365
Ab Initio Modeling of Layered Oxide High-Energy Cathodes for Na-Ion Batteries
Arianna Massaro, Francesca Fasulo, Aniello Langella, Ana B. Muñoz-Garcia, Michele Pavone
Pages 367-401
Forming a Chemically-Guided Basis for Cathode Materials with Reduced Biological Impact Using Combined Density Functional Theory and Thermodynamics Modeling
Sara E. Mason
Pages 403-420
Oxygen Redox in Battery Cathodes: A Brief Overview
M. Hussein N. Assadi, Dorian A. H. Hanaor
Pages 421-435
Theoretical Investigations of Layered Anode Materials
Abdelali Elomrani, Mohammed Lamhani, Said Oukahou, Mohammad Maymoun, Ayoub Etrini, Khalid Sbiaai et al.
Pages 437-468
Design of Improved Cathode Materials by Intermixing Transition Metals in Sodium-Iron Sulphate and Sodium Manganate for Sodium-Ion Batteries
Chol-Jun Yu, Un-Gi Jong, Yun-Hyok Kye, Yun-Sim Kim
Pages 469-487
Sodium Intercalation into Graphite and Graphene Complexes Towards Advanced Sodium-Ion Battery Anode Materials
Song-Hyok Choe, Kum-Chol Ri, Song-Nam Hong, Chol Ryu, Chol-Jun Yu
Pages 489-510
Combining Molecular Simulations with Modern Experiments to Design Ionic Liquid-Based Battery Electrolytes
Fangfang Chen, Luke A. O’Dell, Urbi Pal, Maria Forsyth
Pages 511-526
Design of Battery Materials via Defects and Doping
Khang Hoang
Pages 527-545
Role of Adsorption Energy in the Design of Battery Materials: A DFT Perspective
Muhammad Isa Khan, Sheeza Aslam, Muhammad Shakil
Pages 547-556
Rational Design of Battery Materials Through Spectroscopic Characterization and Computational Modeling of Redox Orbitals
Kosuke Suzuki, Hasnain Hafiz, Veenavee Nipunika Kothalawala, Bernardo Barbiellini, Hiroshi Sakurai, Arun Bansil
Pages 557-573
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EBOOK - Computational Design of Battery Materials (Dorian A. H. Hanaor) 2024
This book presents an essential survey of the state of the art in the application of diverse computational methods to the interpretation, prediction, and design of high-performance battery materials. Rechargeable batteries have become one of the most important technologies supporting the global transition from fossil fuels to renewable energy sources. Aided by the growth of high-performance computing and machine learning technologies, computational methods are being applied to design the battery materials of the future and pave the way to a more sustainable energy economy.
In this contributed collection, leading battery material researchers from across the globe share their methods, insights, and expert knowledge in the application of computational methods for battery material design and interpretation. With chapters featuring an array of computational techniques applied to model the relevant properties of cathodes, anodes, and electrolytes, this book provides the ideal starting point for any researcher looking to integrate computational tools in the development of next-generation battery materials and processes.
Table of contents (22 chapters)
Front Matter
Pages i-xxiv
Download chapter PDF
Introduction: Battery Materials: Bringing It All Together for Tomorrow’s Energy Storage Needs
Dorian A. H. Hanaor
Pages 1-12
Atomistic Simulations of Battery Materials and Processes
Tridip Das, Moon Young Yang, Boris V. Merinov, William A. Goddard III
Pages 13-76
Ab Initio Interfacial Electrochemistry Applied to Understanding, Tuning and Designing Battery Chemistry
Arthur Hagopian, Anja Kopač Lautar, Jean-Sébastien Filhol
Pages 77-110
Electrolyte-Electrode Interfaces: A Review of Computer Simulations
Trinidad Méndez-Morales, Hadrián Montes-Campos, Diddo Diddens, Christian Schröder, Luis M. Varela
Pages 111-136
Many-Particle Na-Ion Dynamics in NaMPO4 Olivine Phosphates (M = Mn, Fe)
T. Flack, S. A. Jobbins, S. E. Boulfelfel, S. Leoni
Pages 137-167
Modeling Ionic Transport and Disorder in Crystalline Electrodes Using Percolation Theory
Alexander Urban
Pages 169-185
Crystal Structure Prediction for Battery Materials
Ziheng Lu, Bonan Zhu
Pages 187-210
First-Principles Calculations for Lithium-Sulfur Batteries
Qiu He, Wenshan Xiao, Mingwei Wu, Yan Zhao
Pages 211-240
Nanoscale Modelling of Substitutional Disorder in Battery Materials
Alex Aziz, Oier Arcelus, Alfonso Gallo-Bueno, Andrey Golov, Oier Lakuntza, Javier Carrasco
Pages 241-268
Machine Learning Methods for the Design of Battery Manufacturing Processes
Kailong Liu, Mona Faraji Niri, Geanina Apachitei, David Greenwood, James Marco
Pages 269-292
Theoretical Approaches for the Determination of Defect and Transport Properties in Selected Battery Materials
Yohandys A. Zulueta, My Phuong Pham-Ho, Minh Tho Nguyen
Pages 293-328
Applications of Ab Initio Molecular Dynamics for Modeling Batteries
Joshua Young, Manuel Smeu
Pages 329-365
Ab Initio Modeling of Layered Oxide High-Energy Cathodes for Na-Ion Batteries
Arianna Massaro, Francesca Fasulo, Aniello Langella, Ana B. Muñoz-Garcia, Michele Pavone
Pages 367-401
Forming a Chemically-Guided Basis for Cathode Materials with Reduced Biological Impact Using Combined Density Functional Theory and Thermodynamics Modeling
Sara E. Mason
Pages 403-420
Oxygen Redox in Battery Cathodes: A Brief Overview
M. Hussein N. Assadi, Dorian A. H. Hanaor
Pages 421-435
Theoretical Investigations of Layered Anode Materials
Abdelali Elomrani, Mohammed Lamhani, Said Oukahou, Mohammad Maymoun, Ayoub Etrini, Khalid Sbiaai et al.
Pages 437-468
Design of Improved Cathode Materials by Intermixing Transition Metals in Sodium-Iron Sulphate and Sodium Manganate for Sodium-Ion Batteries
Chol-Jun Yu, Un-Gi Jong, Yun-Hyok Kye, Yun-Sim Kim
Pages 469-487
Sodium Intercalation into Graphite and Graphene Complexes Towards Advanced Sodium-Ion Battery Anode Materials
Song-Hyok Choe, Kum-Chol Ri, Song-Nam Hong, Chol Ryu, Chol-Jun Yu
Pages 489-510
Combining Molecular Simulations with Modern Experiments to Design Ionic Liquid-Based Battery Electrolytes
Fangfang Chen, Luke A. O’Dell, Urbi Pal, Maria Forsyth
Pages 511-526
Design of Battery Materials via Defects and Doping
Khang Hoang
Pages 527-545
Role of Adsorption Energy in the Design of Battery Materials: A DFT Perspective
Muhammad Isa Khan, Sheeza Aslam, Muhammad Shakil
Pages 547-556
Rational Design of Battery Materials Through Spectroscopic Characterization and Computational Modeling of Redox Orbitals
Kosuke Suzuki, Hasnain Hafiz, Veenavee Nipunika Kothalawala, Bernardo Barbiellini, Hiroshi Sakurai, Arun Bansil
Pages 557-573
LINK 3 - TÌM KIẾM SÁCH/TÀI LIỆU ONLINE (GIÁ ƯU ĐÃI NHẤT)
LINK 4 - TÌM KIẾM SÁCH/TÀI LIỆU ONLINE (GIÁ ƯU ĐÃI NHẤT)
EBOOK - Computational Design of Battery Materials (Dorian A. H. Hanaor) 2024
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