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020 _a9783031473036
_9978-3-031-47303-6
024 7 _a10.1007/978-3-031-47303-6
_2doi
050 4 _aTA401-492
072 7 _aTGM
_2bicssc
072 7 _aTEC021000
_2bisacsh
072 7 _aTGMM
_2thema
245 1 0 _aComputational Design of Battery Materials
_h[electronic resource] /
_cedited by Dorian A. H. Hanaor.
250 _a1st ed. 2024.
264 1 _aCham :
_bSpringer International Publishing :
_bImprint: Springer,
_c2024.
300 _aXXIV, 573 p. 241 illus., 233 illus. in color.
_bonline resource.
336 _atext
_btxt
_2rdacontent
337 _acomputer
_bc
_2rdamedia
338 _aonline resource
_bcr
_2rdacarrier
347 _atext file
_bPDF
_2rda
490 1 _aTopics in Applied Physics,
_x1437-0859 ;
_v150
505 0 _aBattery 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.
520 _aThis 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.
650 0 _aMaterials.
650 0 _aCatalysis.
_966843
650 0 _aForce and energy.
_966844
650 0 _aMaterials science
_xData processing.
_967985
650 0 _aElectric batteries.
_966956
650 0 _aMachine learning.
_955059
650 0 _aCondensed matter.
_966773
650 0 _aChemistry, Physical and theoretical.
_965282
650 1 4 _aMaterials for Energy and Catalysis.
_966847
650 2 4 _aComputational Materials Science.
_967987
650 2 4 _aBatteries.
_966957
650 2 4 _aMachine Learning.
_955059
650 2 4 _aTwo-dimensional Materials.
_971610
650 2 4 _aTheoretical Chemistry.
_966619
700 1 _aHanaor, Dorian A. H.
_eeditor.
_0(orcid)0000-0003-4455-7006
_1https://orcid.org/0000-0003-4455-7006
_4edt
_4http://id.loc.gov/vocabulary/relators/edt
_980024
710 2 _aSpringerLink (Online service)
773 0 _tSpringer Nature eBook
776 0 8 _iPrinted edition:
_z9783031473029
776 0 8 _iPrinted edition:
_z9783031473043
776 0 8 _iPrinted edition:
_z9783031473050
830 0 _aTopics in Applied Physics,
_x1437-0859 ;
_v150
_918087
856 4 0 _uhttps://doi.org/10.1007/978-3-031-47303-6
912 _aZDB-2-PHA
912 _aZDB-2-SXP
999 _c61336
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