Are Choline Chloride-Based Deep Eutectic Solvents Better than Methyl Diethanolamine Solvents for Natural Gas Sweetening? Theoretical Insights from Molecular Dynamics Simulations

2021 ◽  
pp. 116716
Author(s):  
Parisa Jahanbakhsh-Bonab ◽  
Mehdi D. Esrafili ◽  
Alireza Rastkar Ebrahimzadeh ◽  
Jaber Jahanbin Sardroodi
Keyword(s):  
Molecular Dynamics ◽  
Natural Gas ◽  
Molecular Dynamics Simulations ◽  
Choline Chloride ◽  
Deep Eutectic Solvents ◽  
Gas Sweetening ◽  
Dynamics Simulations ◽  
Better Than ◽  
Natural Gas Sweetening

Equation of state of water based on the SCAN meta-GGA density functional

2020 ◽  
Vol 22 (8) ◽  
pp. 4626-4631 ◽  
Author(s):  
Gang Zhao ◽  
Shuyi Shi ◽  
Huijuan Xie ◽  
Qiushuang Xu ◽  
Mingcui Ding ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Equation Of State ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
State Of Water ◽  
Water Based ◽  
Dynamics Simulations ◽  
Better Than

By ab initio molecular dynamics simulations, the newly developed SCAN meta-GGA functional is proved better than the widely used PBE-GGA functional in describing the equation of state of water.

Potential applications of deep eutectic solvents in natural gas sweetening for CO2 capture

2017 ◽  
Vol 33 (6) ◽  
Author(s):  
Tayeb Aissaoui ◽  
Inas M. AlNashef ◽  
Umair A. Qureshi ◽  
Yacine Benguerba
Keyword(s):  
Carbon Dioxide ◽  
Natural Gas ◽  
Co2 Capture ◽  
Low Cost ◽  
Deep Eutectic Solvents ◽  
Industrial Processes ◽  
Green Solvents ◽  
Gas Sweetening ◽  
Potential Applications ◽  
Natural Gas Sweetening

AbstractNovel solvents named deep eutectic solvents (DESs) have been intensively investigated in recent years. Their non-toxicity, biodegradability, low volatility, easy preparation and low cost make them promising green solvents for several industrial processes. This article provides a status review of the possible applications of DESs in natural gas (NG) sweetening by carbon dioxide (CO

scholarly journals Impact of deep eutectic solvents (DESs) and individual DES components on alcohol dehydrogenase catalysis: Connecting experimental data and molecular dynamics simulations

2021 ◽  
Author(s):  
Jan Philipp Bittner ◽  
Ningning Zhang ◽  
Lei Huang ◽  
Pablo Dominguez de Maria ◽  
Sven Jakobtorweihen ◽  
...  
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Alcohol Dehydrogenase ◽  
Molecular Dynamics Simulations ◽  
Enzyme Catalysis ◽  
Deep Eutectic Solvents ◽  
Knowledge Based ◽  
Dynamics Simulations ◽  
The Impact ◽  
Knowledge Based Design

For a knowledge-based design of enzyme catalysis in deep eutectic solvents (DESs), the influence of the DESs properties (e.g., water activity, viscosity), and the impact of DESs and their individual...

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