Literature DB >> 30859816

Boosting Rechargeable Batteries R&D by Multiscale Modeling: Myth or Reality?

Alejandro A Franco1,2,3,4, Alexis Rucci1,2, Daniel Brandell3,5, Christine Frayret1,2,3, Miran Gaberscek3,6, Piotr Jankowski3,7,8, Patrik Johansson3,7.   

Abstract

This review addresses concepts, approaches, tools, and outcomes of multiscale modeling used to design and optimize the current and next generation rechargeable battery cells. Different kinds of multiscale models are discussed and demystified with a particular emphasis on methodological aspects. The outcome is compared both to results of other modeling strategies as well as to the vast pool of experimental data available. Finally, the main challenges remaining and future developments are discussed.

Entities:  

Year:  2019        PMID： 30859816      PMCID： PMC6460402          DOI： 10.1021/acs.chemrev.8b00239

Source DB:  PubMed          Journal:  Chem Rev        ISSN： 0009-2665            Impact factor:   60.622


  123 in total

1.  Generalized Yvon-Born-Green theory for molecular systems.

Authors:  J W Mullinax; W G Noid
Journal:  Phys Rev Lett       Date:  2009-11-06       Impact factor: 9.161

2.  eReaxFF: A Pseudoclassical Treatment of Explicit Electrons within Reactive Force Field Simulations.

Authors:  Md Mahbubul Islam; Grigory Kolesov; Toon Verstraelen; Efthimios Kaxiras; Adri C T van Duin
Journal:  J Chem Theory Comput       Date:  2016-07-25       Impact factor: 6.006

3.  Comparison of force fields on the basis of various model approaches--how to design the best model for the [CnMIM][NTf2] family of ionic liquids.

Authors:  Thorsten Köddermann; Dirk Reith; Ralf Ludwig
Journal:  Chemphyschem       Date:  2013-08-13       Impact factor: 3.102

4.  Classically exact overlayer dynamics: Diffusion of rhodium clusters on Rh(100).

Authors: 
Journal:  Phys Rev B Condens Matter       Date:  1986-11-15

5.  How evolutionary crystal structure prediction works--and why.

Authors:  Artem R Oganov; Andriy O Lyakhov; Mario Valle
Journal:  Acc Chem Res       Date:  2011-03-01       Impact factor: 22.384

6.  Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: computing infrastructure and collective properties.

Authors:  Tamara Husch; Nusret Duygu Yilmazer; Andrea Balducci; Martin Korth
Journal:  Phys Chem Chem Phys       Date:  2014-12-22       Impact factor: 3.676

7.  Numerical and experimental study of suspensions containing carbon blacks used as conductive additives in composite electrodes for lithium batteries.

Authors:  Manuella Cerbelaud; Bernard Lestriez; Riccardo Ferrando; Arnaud Videcoq; Mireille Richard-Plouet; Maria Teresa Caldes; Dominique Guyomard
Journal:  Langmuir       Date:  2014-03-06       Impact factor: 3.882

8.  Li+ transport in lithium sulfonylimide-oligo(ethylene oxide) ionic liquids and oligo(ethylene oxide) doped with LiTFSI.

Authors:  Oleg Borodin; G D Smith; Olt Geiculescu; Stephen E Creager; Boutros Hallac; Darryl DesMarteau
Journal:  J Phys Chem B       Date:  2006-11-30       Impact factor: 2.991

9.  Electronic structure and energy decomposition analyses as a tool to interpret the redox potential ranking of naphtho-, biphenyl- and biphenylene-quinone isomers.

Authors:  D Tomerini; O Politano; C Gatti; C Frayret
Journal:  Phys Chem Chem Phys       Date:  2016-09-29       Impact factor: 3.676

Review 10.  Investigating the Complex Chemistry of Functional Energy Storage Systems: The Need for an Integrative, Multiscale (Molecular to Mesoscale) Perspective.

Authors:  Alyson Abraham; Lisa M Housel; Christianna N Lininger; David C Bock; Jeffrey Jou; Feng Wang; Alan C West; Amy C Marschilok; Kenneth J Takeuchi; Esther S Takeuchi
Journal:  ACS Cent Sci       Date:  2016-05-31       Impact factor: 14.553
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  9 in total

Review 1.  Artificial Intelligence Applied to Battery Research: Hype or Reality?

Authors:  Teo Lombardo; Marc Duquesnoy; Hassna El-Bouysidy; Fabian Årén; Alfonso Gallo-Bueno; Peter Bjørn Jørgensen; Arghya Bhowmik; Arnaud Demortière; Elixabete Ayerbe; Francisco Alcaide; Marine Reynaud; Javier Carrasco; Alexis Grimaud; Chao Zhang; Tejs Vegge; Patrik Johansson; Alejandro A Franco
Journal:  Chem Rev       Date:  2021-09-16       Impact factor: 72.087

Review 2.  Theory-guided experimental design in battery materials research.

Authors:  Alex Yong Sheng Eng; Chhail Bihari Soni; Yanwei Lum; Edwin Khoo; Zhenpeng Yao; S K Vineeth; Vipin Kumar; Jun Lu; Christopher S Johnson; Christopher Wolverton; Zhi Wei Seh
Journal:  Sci Adv       Date:  2022-05-11       Impact factor: 14.957

Review 3.  Molecular Modeling in Anion Exchange Membrane Research: A Brief Review of Recent Applications.

Authors:  Mirat Karibayev; Sandugash Kalybekkyzy; Yanwei Wang; Almagul Mentbayeva
Journal:  Molecules       Date:  2022-06-02       Impact factor: 4.927

4.  Unravelling the alkali transport properties in nanocrystalline A3OX (A = Li, Na, X = Cl, Br) solid state electrolytes. A theoretical prediction.

Authors:  Long Van Duong; Minh Tho Nguyen; Yohandys A Zulueta
Journal:  RSC Adv       Date:  2022-07-11       Impact factor: 4.036

Review 5.  How Machine Learning Will Revolutionize Electrochemical Sciences.

Authors:  Aashutosh Mistry; Alejandro A Franco; Samuel J Cooper; Scott A Roberts; Venkatasubramanian Viswanathan
Journal:  ACS Energy Lett       Date:  2021-03-23       Impact factor: 23.101

6.  Boosting Li/Na storage performance of graphite by defect engineering.

Authors:  Mingyang Ou; Shixiong Sun; Yi Liu; Yue Xu; Chang Chen; Pei Hu; Chun Fang; Qing Li; Jiantao Han
Journal:  RSC Adv       Date:  2021-06-24       Impact factor: 4.036

7.  An efficient computational approach for three-dimensional modeling and simulation of fibrous battery electrodes.

Authors:  Mohsen Goudarzi; Davide Grazioli; Angelo Simone
Journal:  Int J Numer Methods Eng       Date:  2022-02-15       Impact factor: 3.021

8.  First-Principles Study on the Effect of Lithiation in Spinel LixMn2O4 (0 ≤ x ≤ 1) Structure: Calibration of CASTEP and ONETEP Simulation Codes.

Authors:  Donald Hlungwani; Raesibe Sylvia Ledwaba; Phuti Esrom Ngoepe
Journal:  Materials (Basel)       Date:  2022-08-18       Impact factor: 3.748

9.  Restricted Ion Transport by Plasticizing Side Chains in Polycarbonate-Based Solid Electrolytes.

Authors:  Mahsa Ebadi; Therese Eriksson; Prithwiraj Mandal; Luciano T Costa; C Moyses Araujo; Jonas Mindemark; Daniel Brandell
Journal:  Macromolecules       Date:  2020-01-31       Impact factor: 5.985
  9 in total

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