Are There Magic Compositions in Deep Eutectic Solvents? Effects of Composition and Water Content in Choline Chloride/Ethylene Glycol from Ab Initio Molecular Dynamics

2020 ◽  
Vol 124 (34) ◽  
pp. 7433-7443 ◽  
Author(s):  
Vahideh Alizadeh ◽  
Friedrich Malberg ◽  
Agílio A. H. Pádua ◽  
Barbara Kirchner
Keyword(s):  
Molecular Dynamics ◽  
Ethylene Glycol ◽  
Ab Initio ◽  
Water Content ◽  
Choline Chloride ◽  
Deep Eutectic Solvents ◽  
Ab Initio Molecular Dynamics

scholarly journals Ab Initio Molecular Dynamics Investigations of the Speciation and Reactivity of Deep Eutectic Electrolytes in Aluminum Batteries

2021 ◽  
Author(s):  
David Carrasco-Busturia ◽  
Steen Lysgaard ◽  
Piotr Jankowski ◽  
Tejs Vegge ◽  
Arghya Bhowmik ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Deep Eutectic Solvents ◽  
Ionic Species ◽  
Electrochemical Activity ◽  
Molecular Composition ◽  
Ab Initio Molecular Dynamics ◽  
The Stability ◽  
Shed Light ◽  
Battery Anode

Deep eutectic solvents (DES) have emerged as an alternative for conventional ionic<br>liquids in aluminum batteries. Elucidating DES composition is fundamental to<br>understand aluminum electrodeposition in the battery anode. Despite numerous<br>experiemental efforts, the speciation of these DES remains elusive. This work shows<br>how \textit{Ab initio} molecular dynamics (AIMD) simulations can shed light on the<br>molecular composition of DES. For the particular example of AlCl$_{3}$:urea, one of<br>the most popular DES, we carried out a systematic AIMD study, showing how an<br>excess of AlCl$_{3}$ in the AlCl$_{3}$:urea mixture promotes the stability of ionic<br>species vs neutral ones and also favors the reactivity in the system. These two facts<br>explain the experimentally observed enhanced electrochemical activity in salt-rich<br>DES. We also observe the transfer of simple $[$AlCl$_{x}$(urea)$_{y}]$ clusters<br>between different species in the liquid, giving rise to free $[$AlCl$_{4}]^{-}$ units. The<br>small size of these $[$AlCl$_{4}]^{-}$ units favors the transport of ionic species towards<br>the anode, facilitating the electrodeposition of aluminum.

scholarly journals Ab Initio Molecular Dynamics Investigations of the Speciation and Reactivity of Deep Eutectic Electrolytes in Aluminum Batteries

2021 ◽  
Author(s):  
David Carrasco-Busturia ◽  
Steen Lysgaard ◽  
Piotr Jankowski ◽  
Tejs Vegge ◽  
Arghya Bhowmik ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Deep Eutectic Solvents ◽  
Ionic Species ◽  
Electrochemical Activity ◽  
Molecular Composition ◽  
Ab Initio Molecular Dynamics ◽  
The Stability ◽  
Shed Light ◽  
Battery Anode

Deep eutectic solvents (DES) have emerged as an alternative for conventional ionic<br>liquids in aluminum batteries. Elucidating DES composition is fundamental to<br>understand aluminum electrodeposition in the battery anode. Despite numerous<br>experiemental efforts, the speciation of these DES remains elusive. This work shows<br>how \textit{Ab initio} molecular dynamics (AIMD) simulations can shed light on the<br>molecular composition of DES. For the particular example of AlCl$_{3}$:urea, one of<br>the most popular DES, we carried out a systematic AIMD study, showing how an<br>excess of AlCl$_{3}$ in the AlCl$_{3}$:urea mixture promotes the stability of ionic<br>species vs neutral ones and also favors the reactivity in the system. These two facts<br>explain the experimentally observed enhanced electrochemical activity in salt-rich<br>DES. We also observe the transfer of simple $[$AlCl$_{x}$(urea)$_{y}]$ clusters<br>between different species in the liquid, giving rise to free $[$AlCl$_{4}]^{-}$ units. The<br>small size of these $[$AlCl$_{4}]^{-}$ units favors the transport of ionic species towards<br>the anode, facilitating the electrodeposition of aluminum.

scholarly journals Ab Initio Molecular Dynamics Investigations of the Speciation and Reactivity of Deep Eutectic Electrolytes in Aluminum Batteries

2021 ◽  
Author(s):  
David Carrasco-Busturia ◽  
Steen Lysgaard ◽  
Piotr Jankowski ◽  
Tejs Vegge ◽  
Arghya Bhowmik ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Deep Eutectic Solvents ◽  
Ionic Species ◽  
Electrochemical Activity ◽  
Molecular Composition ◽  
Ab Initio Molecular Dynamics ◽  
The Stability ◽  
Shed Light ◽  
Battery Anode

Deep eutectic solvents (DES) have emerged as an alternative for conventional ionic<br>liquids in aluminum batteries. Elucidating DES composition is fundamental to<br>understand aluminum electrodeposition in the battery anode. Despite numerous<br>experiemental efforts, the speciation of these DES remains elusive. This work shows<br>how \textit{Ab initio} molecular dynamics (AIMD) simulations can shed light on the<br>molecular composition of DES. For the particular example of AlCl$_{3}$:urea, one of<br>the most popular DES, we carried out a systematic AIMD study, showing how an<br>excess of AlCl$_{3}$ in the AlCl$_{3}$:urea mixture promotes the stability of ionic<br>species vs neutral ones and also favors the reactivity in the system. These two facts<br>explain the experimentally observed enhanced electrochemical activity in salt-rich<br>DES. We also observe the transfer of simple $[$AlCl$_{x}$(urea)$_{y}]$ clusters<br>between different species in the liquid, giving rise to free $[$AlCl$_{4}]^{-}$ units. The<br>small size of these $[$AlCl$_{4}]^{-}$ units favors the transport of ionic species towards<br>the anode, facilitating the electrodeposition of aluminum.

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.

scholarly journals A Review on Combination of Ab Initio Molecular Dynamics and NMR Parameters Calculations

2021 ◽  
Vol 22 (9) ◽  
pp. 4378
Author(s):  
Anna Helena Mazurek ◽  
Łukasz Szeleszczuk ◽  
Dariusz Maciej Pisklak
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Small Amplitude ◽  
Ab Initio Molecular Dynamics ◽  
Quantum Mechanical ◽  
Time Step ◽  
Noticeable Effect ◽  
Nmr Parameters ◽  
Mechanical Methods ◽  
Simulation Time

This review focuses on a combination of ab initio molecular dynamics (aiMD) and NMR parameters calculations using quantum mechanical methods. The advantages of such an approach in comparison to the commonly applied computations for the structures optimized at 0 K are presented. This article was designed as a convenient overview of the applied parameters such as the aiMD type, DFT functional, time step, or total simulation time, as well as examples of previously studied systems. From the analysis of the published works describing the applications of such combinations, it was concluded that including fast, small-amplitude motions through aiMD has a noticeable effect on the accuracy of NMR parameters calculations.

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