Multiscale Modelling and Simulation of Advanced Battery Materials

被引：2

作者：

Bonilla, Mauricio R. ^{[1
]}

Garcia Daza, Fabian A. ^{[2
]}

Fernandez-Pendas, Mario ^{[1
,3
,4
]}

Carrasco, Javier ^{[5
]}

Akhmatskaya, Elena ^{[1
,6
]}

机构：

[1] Basque Ctr Appl Math, Bilbao, Spain

[2] Univ Manchester, Dept Chem Engn & Analyt Sci, Manchester, Lancs, England

[3] Euskal Herriko Unibertsitatea UPV EHU, Kimika Fak, Donostia San Sebastian, Spain

[4] Donostia Int Phys Ctr DIPC, Donostia San Sebastian, Spain

[5] Basque Res & Technol Alliance BRTA, Ctr Cooperat Res Alternat Energies CIC EnergiGUNE, Alava Technol Pk, Vitoria, Spain

[6] Basque Fdn Sci, Ikerbasque, Bilbao, Spain

来源：

PROGRESS IN INDUSTRIAL MATHEMATICS: SUCCESS STORIES: THE INDUSTRY AND THE ACADEMIA POINTS OF VIEW | 2021年 / 5卷

关键词：

HYBRID MONTE-CARLO; MOLECULAR-DYNAMICS; FORCE-FIELD; SPLITTING INTEGRATORS; OLIVINE NAFEPO4; ENERGY-STORAGE; LI7LA3ZR2O12; AL; CONDUCTIVITY; DIFFUSION;

D O I：

10.1007/978-3-030-61844-5_6

中图分类号：

O29 [应用数学];

学科分类号：

070104 ;

摘要：

Development of efficient strategies for the rational design of materials involved in the production and storage of renewable energy is essential for accelerating the transition to a low-carbon economy. To contribute to this goal, we propose a novel workflow for the assessment and optimization of battery materials. The approach effectively combines quantum and atomistic modelling/simulations, enhanced by efficient sampling, Bayesian parameterization, and experimental information. It is implemented to study prospective materials for lithium and sodium batteries.

引用

页码：69 / 113

页数：45

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