Solid-State Polymerization of CO2 from Catalytic Photoexcitation: An Ab Initio Molecular Dynamics Study

2016 ◽  
Vol 121 (1) ◽  
pp. 115-122 ◽  
Author(s):  
Xue Yong ◽  
John S. Tse ◽  
Choong Shik Yoo
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Solid State Polymerization

A new universal force-field for the Li2S-P2S5 system

2022 ◽  
Author(s):  
Shunsuke Ariga ◽  
Takahiro Ohkubo ◽  
Shingo Urata ◽  
Yutaka Imamura ◽  
Taketoshi Taniguchi
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Force Field ◽  
Ab Initio ◽  
Promising Material ◽  
Ab Initio Molecular Dynamics ◽  
Conduction Mechanisms ◽  
Universal Force Field ◽  
Solid State Batteries ◽  
All Solid State Batteries

Lithium thiophosphate electrolyte is a promising material for application in all-solid-state batteries. Ab initio molecular dynamics (AIMD) simulations have been used to investigate the ion conduction mechanisms in single-crystalline and...

scholarly journals Solid electrolyte interphase formation between the Li0.29La0.57TiO3 solid-state electrolyte and a Li-metal anode: an ab initio molecular dynamics study

RSC Advances ◽  
2020 ◽  
Vol 10 (15) ◽  
pp. 9000-9015 ◽  
Author(s):  
Diego E. Galvez-Aranda ◽  
Jorge M. Seminario
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Ab Initio ◽  
Electric Fields ◽  
Solid Electrolyte Interphase ◽  
Ab Initio Molecular Dynamics ◽  
Solid State Electrolyte ◽  
Metal Anode ◽  
Electrochemical Interface ◽  
Formation And Evolution

An ab initio molecular dynamics study of an electrochemical interface between a solid-state-electrolyte Li0.29La0.57TiO3 and Li-metal to analyze interphase formation and evolution when external electric fields are applied.

Maleimide: a potential building block for the design of proton exchange membranes studied by ab initio molecular dynamics simulations

RSC Advances ◽  
2015 ◽  
Vol 5 (98) ◽  
pp. 80220-80227 ◽  
Author(s):  
Xuejiao Li ◽  
Liuming Yan ◽  
Baohua Yue
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Building Block ◽  
Proton Transport ◽  
Proton Exchange Membranes ◽  
Proton Exchange ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

Ab initio molecular dynamics (AIMD) simulations are applied to the study of proton transport in solid state maleimide.

scholarly journals Diffusion of lithium ions in Lithium-argyrodite solid-state electrolytes

2020 ◽  
Vol 6 (1) ◽  
Author(s):  
Ardeshir Baktash ◽  
James C. Reid ◽  
Tanglaw Roman ◽  
Debra J. Searles
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Diffusion Coefficients ◽  
Ab Initio Molecular Dynamics ◽  
Nonequilibrium Molecular Dynamics ◽  
Lithium Ions ◽  
Solid State Electrolytes ◽  
Dynamics Simulations

Abstract The use of solid-state electrolytes to provide safer, next-generation rechargeable batteries is becoming more feasible as materials with greater stability and higher ionic diffusion coefficients are designed. However, accurate determination of diffusion coefficients in solids is problematic and reliable calculations are highly sought-after to understand how their structure can be modified to improve their performance. In this paper we compare diffusion coefficients calculated using nonequilibrium and equilibrium ab initio molecular dynamics simulations for highly diffusive solid-state electrolytes, to demonstrate the accuracy that can be obtained. Moreover, we show that ab initio nonequilibrium molecular dynamics can be used to determine diffusion coefficients when the diffusion is too slow for it to be feasible to obtain them using ab initio equilibrium simulations. Thereby, using ab initio nonequilibrium molecular dynamics simulations we are able to obtain accurate estimates of the diffusion coefficients of Li ions in Li6PS5Cl and Li5PS4Cl2, two promising electrolytes for all-solid-state batteries. Furthermore, these calculations show that the diffusion coefficient of lithium ions in Li5PS4Cl2 is higher than many other potential all-solid-state electrolytes, making it promising for future technologies. The reasons for variation in conductivities determined using computational and experimental methods are discussed. It is demonstrated that small degrees of disorder and vacancies can result in orders of magnitude differences in diffusivities of Li ions in Li6PS5Cl, and these factors are likely to contribute to inconsistencies observed in experimentally reported values. Notably, the introduction of Li-vacancies and disorder can enhance the ionic conductivity of Li6PS5Cl.

Combustion Driven by Fragment-based Ab Initio Molecular Dynamics Simulation

2019 ◽  
Author(s):  
Liqun Cao ◽  
Jinzhe Zeng ◽  
Mingyuan Xu ◽  
Chih-Hao Chin ◽  
Tong Zhu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Large Scale ◽  
Methane Combustion ◽  
Combustion Method ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Computational Time ◽  
Combustion Mechanism ◽  
Daily Lives

Combustion is a kind of important reaction that affects people's daily lives and the development of aerospace. Exploring the reaction mechanism contributes to the understanding of combustion and the more efficient use of fuels. Ab initio quantum mechanical (QM) calculation is precise but limited by its computational time for large-scale systems. In order to carry out reactive molecular dynamics (MD) simulation for combustion accurately and quickly, we develop the MFCC-combustion method in this study, which calculates the interaction between atoms using QM method at the level of MN15/6-31G(d). Each molecule in systems is treated as a fragment, and when the distance between any two atoms in different molecules is greater than 3.5 Å, a new fragment involved two molecules is produced in order to consider the two-body interaction. The deviations of MFCC-combustion from full system calculations are within a few kcal/mol, and the result clearly shows that the calculated energies of the different systems using MFCC-combustion are close to converging after the distance thresholds are larger than 3.5 Å for the two-body QM interactions. The methane combustion was studied with the MFCC-combustion method to explore the combustion mechanism of the methane-oxygen system.

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