scholarly journals Molecular Dynamics Simulations of Heterogeneous Hydrogen Bond Environment in Hydrophobic Deep Eutectic Solvents

AIChE Journal ◽  
2021 ◽  
Author(s):  
Usman L. Abbas ◽  
Qi Qiao ◽  
Manh Tien Nguyen ◽  
Jian Shi ◽  
Qing Shao
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Molecular Dynamics Simulations ◽  
Deep Eutectic Solvents ◽  
Dynamics Simulations

scholarly journals Molecular Dynamics Simulations of Heterogeneous Hydrogen Bond Environment in Hydrophobic Deep Eutectic Solvents

2021 ◽  
Author(s):  
Usman Abbas ◽  
Manh Tien Nguyen ◽  
Qi Qiao ◽  
Jian Shi ◽  
Qing Shao
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Molecular Dynamics Simulations ◽  
High Performance ◽  
Deep Eutectic Solvents ◽  
Decanoic Acid ◽  
Hydrogen Bond Strength ◽  
Multiple Hydrogen Bond ◽  
Dynamics Simulations

Hydrophobic deep eutectic solvents (DESs) have emerged as excellent extractants. Their performance depends on the heterogeneous hydrogen bond environment formed by multiple hydrogen bond donors and acceptors. An understanding of this heterogeneous hydrogen bond environment can be used to develop principles for designing high-performance DESs for extraction and other separation applications. We investigate the structure and dynamics of hydrogen bonds in eight hydrophobic DESs formed by decanoic acid, menthol, thymol, and Lidocaine using molecular dynamics simulations. The results show the diversity of hydrogen bonds in the eight DESs and their impact on diffusivity and molecular association. Each DES possesses four-six types of hydrogen bonds and one or two of them overwhelm the others in quantity and lifetime. The dominating hydrogen bonds determine whether the DESs are governed by intra- or inter-component associations. The component diffusivity presents an inverse relationship with the hydrogen bond strength.

Molecular Dynamics Simulations for Loading-Dependent Diffusion of CO2, SO2, CH4, and Their Binary Mixtures in ZIF-10: The Role of Hydrogen Bond

Langmuir ◽  
2017 ◽  
Vol 33 (42) ◽  
pp. 11543-11553 ◽  
Author(s):  
Li Li ◽  
Deshuai Yang ◽  
Trevor R. Fisher ◽  
Qi Qiao ◽  
Zhen Yang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Molecular Dynamics Simulations ◽  
Binary Mixtures ◽  
Dynamics Simulations

scholarly journals The rupture mechanism of rubredoxin is more complex than previously thought

2020 ◽  
Vol 11 (23) ◽  
pp. 6036-6044
Author(s):  
Maximilian Scheurer ◽  
Andreas Dreuw ◽  
Martin Head-Gordon ◽  
Tim Stauch
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Molecular Dynamics Simulations ◽  
Strain Analysis ◽  
Rupture Force ◽  
Iron Sulfur ◽  
Hydrogen Bond Networks ◽  
Dynamics Simulations ◽  
Rupture Mechanism ◽  
Sulfur Bond

Using steered molecular dynamics simulations and strain analysis it is shown that, in contrast to previous assumptions, the experimentally found low rupture force of the iron–sulfur-bond in rubredoxin cannot be explained by hydrogen bond networks.

Reversible Hydrogen Bond Network Dynamics: Molecular Dynamics Simulations of Calix[4]arene-Catenanes

2011 ◽  
Vol 115 (20) ◽  
pp. 6445-6454 ◽  
Author(s):  
Thomas Schlesier ◽  
Thorsten Metzroth ◽  
Andreas Janshoff ◽  
Jürgen Gauss ◽  
Gregor Diezemann
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Molecular Dynamics Simulations ◽  
Network Dynamics ◽  
Hydrogen Bond Network ◽  
Bond Network ◽  
Dynamics Simulations

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...

Sign in / Sign up

Export Citation Format

Share Document