scholarly journals Selectivity of nitrate and chloride ions in microporous carbons: the role of anisotropic hydration and applied potentials

Nanoscale ◽  
2020 ◽  
Vol 12 (39) ◽  
pp. 20292-20299
Author(s):  
Fikret Aydin ◽  
Maira R. Cerón ◽  
Steven A. Hawks ◽  
Diego I. Oyarzun ◽  
Cheng Zhan ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chloride Ions ◽  
Complex Interplay ◽  
Microporous Carbons ◽  
Specific Ion Effects ◽  
Hydration Structure ◽  
Ion Effects ◽  
Dynamics Simulations

Molecular dynamics simulations show that the selectivity of nitrate over chloride in microporous carbons is determined by a complex interplay between voltage, confinement, and specific ion effects-including ion shape and local hydration structure.

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

Effects of temperature, concentration, and isomer on the hydration structure in monosaccharide solutions

2017 ◽  
Vol 19 (23) ◽  
pp. 15239-15246 ◽  
Author(s):  
Katsufumi Tomobe ◽  
Eiji Yamamoto ◽  
Masato Yasui ◽  
Kenji Yasuoka
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Hydration Structure ◽  
Effects Of Temperature ◽  
Dynamics Simulations

In this study, we elucidated the effects of temperature, concentration, and isomer on the hydration structure in monosaccharide solutions using molecular 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
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