05051nam a22006375i 4500 978-3-031-47303-6 DE-He213 20251030112613.0 cr nn 008mamaa 240704s2024 sz | s |||| 0|eng d 9783031473036 978-3-031-47303-6 10.1007/978-3-031-47303-6 doi TA401-492 TGM bicssc TEC021000 bisacsh TGMM thema Computational Design of Battery Materials [electronic resource] / edited by Dorian A. H. Hanaor. 1st ed. 2024. Cham : Springer International Publishing : Imprint: Springer, 2024. XXIV, 573 p. 241 illus., 233 illus. in color. online resource. text txt rdacontent computer c rdamedia online resource cr rdacarrier text file PDF rda Topics in Applied Physics, 1437-0859 ; 150 Battery materials: Bringing it all together for tomorrow’s energy storage needs -- Atomistic Simulations of Battery Materials and Processes -- Ab Initio Interfacial Electrochemistry Applied to Understanding, Tuning and Designing Battery Chemistry -- Electrolyte-Electrode Interfaces: A Review of Computer Simulations -- Many-particle Na-ion dynamics in NaMPO4 olivine phosphates (M=Mn, Fe) -- Crystal Structure Prediction for Battery Materials -- Nanoscale Modelling of Substitutional Disorder in Battery Materials -- Machine learning methods for the design of battery manufacturing processes -- Machine learning methods for the design of battery manufacturing processes -- Applications of Ab Initio Molecular Dynamics for Modeling Batteries -- Forming a Chemically-Guided Basis for Cathode Materials with Reduced Biological Impact using Combined Density Functional Theory and Thermodynamics Modeling -- Oxygen Redox in Battery Cathodes: A Brief Overview -- Theoretical Investigation of Layered Anode Materials -- Design of Improved Cathode Materials by Intermixing Transition Metals in Sodium-Iron Sulphate and Sodium Manganate for Sodium-Ion Batteries -- Sodium Intercalation into Graphite and Graphene Complexes towards Advanced Sodium-Ion Battery Anode Materials -- Combining molecular simulations with modern experiments to design ionic liquid-based battery electrolytes -- Design of battery materials via defects and doping -- Role of Adsorption Energy in the Design of Battery Materials: A DFT Perspective. 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. Materials. Catalysis. 66843 Force and energy. 66844 Materials science Data processing. 67985 Electric batteries. 66956 Machine learning. 55059 Condensed matter. 66773 Chemistry, Physical and theoretical. 65282 Materials for Energy and Catalysis. 66847 Computational Materials Science. 67987 Batteries. 66957 Machine Learning. 55059 Two-dimensional Materials. 71610 Theoretical Chemistry. 66619 Hanaor, Dorian A. H. editor. (orcid)0000-0003-4455-7006 https://orcid.org/0000-0003-4455-7006 edt http://id.loc.gov/vocabulary/relators/edt 80024 SpringerLink (Online service) Springer Nature eBook Printed edition: 9783031473029 Printed edition: 9783031473043 Printed edition: 9783031473050 Topics in Applied Physics, 1437-0859 ; 150 18087 https://doi.org/10.1007/978-3-031-47303-6 ZDB-2-PHA ZDB-2-SXP 61336 61336