First principles computational materials design for energy storage materials in lithium ion batteries

2009 ◽  
Vol 2 (6) ◽  
pp. 589 ◽  
Author(s):  
Ying Shirley Meng ◽  
M. Elena Arroyo-de Dompablo
Keyword(s):  
Energy Storage ◽  
Lithium Ion Batteries ◽  
First Principles ◽  
Lithium Ion ◽  
Materials Design ◽  
Energy Storage Materials ◽  
Storage Materials ◽  
Computational Materials Design ◽  
Computational Materials

scholarly journals Thermally assisted conversion of biowaste into environment-friendly energy storage materials for lithium-ion batteries

Chemosphere ◽  
2021 ◽  
pp. 131654
Author(s):  
Chang Won Ho ◽  
Nitheesha Shaji ◽  
Hong Ki Kim ◽  
Jae Woo Park ◽  
Murugan Nanthagopal ◽  
...  
Keyword(s):  
Energy Storage ◽  
Lithium Ion Batteries ◽  
Lithium Ion ◽  
Energy Storage Materials ◽  
Environment Friendly ◽  
Storage Materials

scholarly journals The Computational Materials Design Facility (CMDF): A powerful framework for multi-paradigm multi-scale simulations

2005 ◽  
Vol 894 ◽  
Author(s):  
Markus J. Buehler ◽  
Jef Dodson ◽  
Adri C.T. van Duin ◽  
William A. Goddard III
Keyword(s):  
First Principles ◽  
Critical Role ◽  
Materials Design ◽  
Software Environment ◽  
Multi Scale ◽  
Computational Materials Design ◽  
Python Scripting ◽  
Computational Materials ◽  
Complex Chemistry ◽  
And Behavior

AbstractPredicting the properties and behavior of materials by computer simulation from a fundamental, ab initio perspective has long been a vision of computational material scientists. The key to achieving this goal is utilizing hierarchies of paradigms and scales that connect macrosystems to first principles quantum mechanics (QM). Here we describe a new software environment, the “Computational Materials Design Facility” (CMDF), capable of simulations of complex materials studies using a variety of simulation paradigms. The CMDF utilizes a Python scripting layer to integrate different computational tools to develop multi-scale simulation applications. We have integrated DFT QM methods, the first principles ReaxFF reactive force field, empirical all atom force fields (FFs), mesoscale and continuum methods. The central data structure Extended OpenBabel (XOB) plays a critical role as glue between applications. We demonstrate the usefulness of CMDF in examples that couple complex chemistry and mechanical properties during dynamical failure processes, as for example in a study of cracking of Ni under presence of O2.

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