Elucidating the Role of Aqueous Solvent in an Iron‐Based Water Oxidation System by DFT‐based Molecular Dynamics Simulations

ChemCatChem ◽  
2021 ◽  
Author(s):  
Rong-Zhen Liao ◽  
Ying-Ying Li ◽  
Evert Jan Meijer
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Water Oxidation ◽  
Aqueous Solvent ◽  
Iron Based ◽  
Dynamics Simulations ◽  
Oxidation System

Exploring secondary interactions and the role of temperature in moisture-contaminated polymer networks through molecular simulations

Soft Matter ◽  
2021 ◽  
Vol 17 (10) ◽  
pp. 2942-2956
Author(s):  
Rishabh D. Guha ◽  
Ogheneovo Idolor ◽  
Katherine Berkowitz ◽  
Melissa Pasquinelli ◽  
Landon R. Grace
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Temperature Variation ◽  
Polymer Networks ◽  
Molecular Simulations ◽  
Effect Of Temperature ◽  
Secondary Interactions ◽  
Dynamics Simulations ◽  
Secondary Bonding

We investigated the effect of temperature variation on the secondary bonding interactions between absorbed moisture and epoxies with different morphologies using molecular dynamics simulations.

scholarly journals Molecular insights on poly(N-isopropylacrylamide) coil-to-globule transition induced by pressure

2021 ◽  
Vol 23 (10) ◽  
pp. 5984-5991
Author(s):  
Letizia Tavagnacco ◽  
Ester Chiessi ◽  
Emanuela Zaccarelli
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polymer Chain ◽  
Linear Polymer ◽  
Dynamics Simulations ◽  
Linear Polymer Chain

By using extensive all-atom molecular dynamics simulations of an atactic linear polymer chain, we unveil the role of pressure in the coil-to-globule transition of poly(N-isopropylacrylamide) (PNIPAM).

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

Kinetic Insights into the Role of the Solvent in the Polymorphism of 5-Fluorouracil from Molecular Dynamics Simulations

2006 ◽  
Vol 110 (7) ◽  
pp. 3323-3329 ◽  
Author(s):  
Said Hamad ◽  
Changman Moon ◽  
C. Richard A. Catlow ◽  
Ashley T. Hulme ◽  
Sarah L. Price
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

Investigating the Role of Phosphorylation in the Binding of Silaffin Peptide R5 to Silica with Molecular Dynamics Simulations

Langmuir ◽  
2017 ◽  
Vol 34 (3) ◽  
pp. 1199-1207 ◽  
Author(s):  
K. G. Sprenger ◽  
Arushi Prakash ◽  
Gary Drobny ◽  
Jim Pfaendtner
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

scholarly journals Insight into the Role of Water on the Methylation of Hexamethylbenzene in H‐SAPO‐34 from First Principle Molecular Dynamics Simulations

ChemCatChem ◽  
2019 ◽  
Vol 11 (16) ◽  
pp. 3993-4010 ◽  
Author(s):  
Simon Bailleul ◽  
Sven M. J. Rogge ◽  
Louis Vanduyfhuys ◽  
Veronique Van Speybroeck
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
First Principle ◽  
Dynamics Simulations ◽  
Insight Into

scholarly journals Molecular Dynamics Simulations Indicate a Possible Role of Parallel β-Helices in Seeded Aggregation of Poly-Gln

2005 ◽  
Vol 88 (4) ◽  
pp. 2442-2451 ◽  
Author(s):  
Martina Stork ◽  
Armin Giese ◽  
Hans A. Kretzschmar ◽  
Paul Tavan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations
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