Monte-Carlo Simulation Combined with Density Functional Theory to Investigate the Equilibrium Thermodynamics of Electrode Materials: Lithium Titanate As Model Compounds

2020 ◽  
Vol MA2020-02 (58) ◽  
pp. 2864-2864
Author(s):  
Tetsu Kiyobayashi ◽  
Kohei Tada ◽  
Hiroyuki Ozaki
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Density Functional ◽  
Electrode Materials ◽  
Lithium Titanate ◽  
Equilibrium Thermodynamics ◽  
Model Compounds ◽  
Functional Theory

Monte-Carlo simulation combined with density functional theory to investigate the equilibrium thermodynamics of electrode materials: lithium titanates as model compounds

2019 ◽  
Vol 21 (28) ◽  
pp. 15551-15559 ◽  
Author(s):  
Hiroyuki Ozaki ◽  
Kohei Tada ◽  
Tetsu Kiyobayashi
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Electrode Material ◽  
Density Functional ◽  
Electrode Materials ◽  
Equilibrium Thermodynamics ◽  
Model Compounds ◽  
Functional Theory ◽  
The Density Functional Theory

The present study proposes a method to describe the equilibrium thermodynamics of a model electrode material, LTO, based on the Monte-Carlo simulation (MC), for which the energetic parameters are determined by the density functional theory (DFT).

Structure of fully asymmetric mixed electrolytes around a charged nanoparticle: a density functional and simulation investigation

RSC Advances ◽  
2015 ◽  
Vol 5 (32) ◽  
pp. 25006-25013 ◽  
Author(s):  
Chandra N. Patra
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Systematic Study ◽  
Density Functional ◽  
Charge Asymmetry ◽  
Mixed Electrolytes ◽  
Functional Theory ◽  
Arbitrary Size

A systematic study on the structure of mixed electrolytes with arbitrary size and charge asymmetry around a charged nanoparticle is carried out using density functional theory and Monte Carlo simulation.

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