Ab Initio Molecular Dynamics Studies of the Electric-Field-Induced Catalytic Effects on Liquids

2021 ◽  
Author(s):  
Giuseppe Cassone ◽  
Jiri Sponer ◽  
Franz Saija
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Catalytic Effects

scholarly journals Possibility of realizing superionic ice VII in external electric fields of planetary bodies

2020 ◽  
Vol 6 (21) ◽  
pp. eaaz2915 ◽  
Author(s):  
Zdenek Futera ◽  
John S. Tse ◽  
Niall J. English
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Ab Initio ◽  
Electric Fields ◽  
State Of The Art ◽  
Ab Initio Molecular Dynamics ◽  
Theoretical Studies ◽  
Potential Candidate ◽  
External Electric Fields ◽  
Ice Phase

In a superionic (SI) ice phase, oxygen atoms remain crystallographically ordered while protons become fully diffusive as a result of intramolecular dissociation. Ice VII’s importance as a potential candidate for a SI ice phase has been conjectured from anomalous proton diffusivity data. Theoretical studies indicate possible SI prevalence in large-planet mantles (e.g., Uranus and Neptune) and exoplanets. Here, we realize sustainable SI behavior in ice VII by means of externally applied electric fields, using state-of-the-art nonequilibrium ab initio molecular dynamics to witness at first hand the protons’ fluid dance through a dipole-ordered ice VII lattice. We point out the possibility of SI ice VII on Venus, in its strong permanent electric field.

Ab initio molecular dynamics study of an aqueous NaCl solution under an electric field

2016 ◽  
Vol 18 (33) ◽  
pp. 23164-23173 ◽  
Author(s):  
Giuseppe Cassone ◽  
Fabrizio Creazzo ◽  
Paolo V. Giaquinta ◽  
Franz Saija ◽  
A. Marco Saitta
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Proton Transfer ◽  
Ab Initio ◽  
Strong Field ◽  
Ab Initio Molecular Dynamics ◽  
Water Dissociation ◽  
Nacl Solution ◽  
Salty Water ◽  
Dynamics Simulations

Ab initio molecular dynamics simulations of salty water under an electric field reveal two regimes of the relative mobilities of chlorine and sodium ions. When water dissociation and proton transfer are actived at strong field intensities, the presence of the ions hinders the efficiency of the proton transfer mechanism.

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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