EBOOK - Computational Design of Battery Materials - Full Edition (Dorian A. H. Hanaor)



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









EBOOK - Computational Design of Battery Materials (Dorian A. H. Hanaor) 2024


LINK DOWNLOAD (TÀI LIỆU VIP MEMBER)



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









EBOOK - Computational Design of Battery Materials (Dorian A. H. Hanaor) 2024


LINK DOWNLOAD (TÀI LIỆU VIP MEMBER)

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