Ab initio molecular dynamics assessment of thermodynamic and transport properties in (K,Li)Cl and (K, Na)Cl molten salt mixtures

2021 ◽  
pp. 115262
Author(s):  
Manh-Thuong Nguyen ◽  
Vassiliki-Alexandra Glezakou ◽  
Jason Lonergan ◽  
Bruce McNamara ◽  
Patricia D. Paviet ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molten Salt ◽  
Transport Properties ◽  
Ab Initio Molecular Dynamics ◽  
Salt Mixtures ◽  
Thermodynamic And Transport Properties

scholarly journals Interplay between structure and transport properties of molten salt mixtures of ZnCl2–NaCl–KCl: A molecular dynamics study

2016 ◽  
Vol 144 (9) ◽  
pp. 094501 ◽  
Author(s):  
Venkateswara Rao Manga ◽  
Nichlas Swinteck ◽  
Stefan Bringuier ◽  
Pierre Lucas ◽  
Pierre Deymier ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molten Salt ◽  
Transport Properties ◽  
Salt Mixtures

Complexation of Mo in FLiNaK Molten Salt: Insight from Ab Initio Molecular Dynamics

2020 ◽  
Author(s):  
Austin David Clark ◽  
Wan Luan Lee ◽  
Andrew Russell Solano ◽  
Tyler Bruce Williams ◽  
Gabriel Scott Meyer ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molten Salt ◽  
Ab Initio Molecular Dynamics

Characterization of the molten salt FMgNaK through ab initio molecular dynamics and experimental density measurements

2021 ◽  
Vol 557 ◽  
pp. 153248
Author(s):  
Andrew R. Solano ◽  
Austin Clark ◽  
Kent P. Detrick ◽  
Matthew J. Memmott ◽  
Stella D. Nickerson
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molten Salt ◽  
Ab Initio Molecular Dynamics ◽  
Density Measurements ◽  
Experimental Density

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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