Origin of Asymmetric Solvation Effects for Ions in Water and Organic Solvents Investigated Using Molecular Dynamics Simulations: The Swain Acity–Basity Scale Revisited

2016 ◽  
Vol 120 (33) ◽  
pp. 8485-8517 ◽  
Author(s):  
Maria M. Reif ◽  
Philippe H. Hünenberger
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Organic Solvents ◽  
Solvation Effects ◽  
Dynamics Simulations

Solvation effects on the vibrational modes in hydrated bicarbonate clusters

2018 ◽  
Vol 20 (6) ◽  
pp. 4571-4578 ◽  
Author(s):  
Xiangtao Kong ◽  
Shou-Tian Sun ◽  
Ling Jiang ◽  
Zhi-Feng Liu
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Harmonic Analysis ◽  
Molecular Dynamics Simulations ◽  
Vibrational Modes ◽  
Solvation Effects ◽  
Dynamics Simulations

Harmonic analysis and ab initio molecular dynamics simulations reveal the solvation effects on the vibrational modes of HCO3−(H2O)n.

Solvation effects on the N–O and O–H stretching modes in hydrated NO3−(H2O)n clusters

2018 ◽  
Vol 20 (42) ◽  
pp. 26918-26925 ◽  
Author(s):  
Huiyan Li ◽  
Xiangtao Kong ◽  
Ling Jiang ◽  
Zhi-Feng Liu
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Solvation Effects ◽  
Dynamics Simulations

Ab initio molecular dynamics simulations reveal the solvation effects on the N–O and O–H stretching modes of NO3−(H2O)n.

Exfoliation and stabilization mechanism of graphene in carbon dioxide expanded organic solvents: molecular dynamics simulations

2020 ◽  
Vol 22 (4) ◽  
pp. 2061-2072 ◽  
Author(s):  
Lu Cai ◽  
Sensheng Hou ◽  
Xiangyu Wei ◽  
Guangsu Tan ◽  
Zhengwei Peng ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Organic Solvents ◽  
Stabilization Mechanism ◽  
Dynamics Simulations

The exfoliation mechanism of graphene in CO2 expanded solvents with different organic parts was quantitatively explained using molecular dynamics simulations.

scholarly journals Robust organic cages prepared using hydrazone condensation display sulfate/hydrogenphosphate selectivity in water

2021 ◽  
Author(s):  
Emer Foyle ◽  
Thomas Mason ◽  
Michelle Coote ◽  
Ekaterina Izgorodina ◽  
Nicholas White
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Organic Solvents ◽  
Pure Water ◽  
Quantum Mechanical ◽  
Cooperative Binding ◽  
Stability Testing ◽  
Synthetic Pathway ◽  
Anion Selectivity ◽  
Dynamics Simulations

Two robust hexacationic cages incorporating either urea or isophthalamide motifs were synthesized via a short and high-yielding synthetic pathway using hydrazone condensation reactions in water for the cage forming step. Stability testing revealed that the cages are stable to a range of stimuli in water and in organic solvents. The urea containing cage can bind anions in pure water, and displays strong and selective binding of SO42– over HPO42–. The isophthalamide containing cage binds SO42– only weakly in 1:1 D2O:d6-DMSO but displays strong and cooperative binding of two HPO42– anions. Combined quantum mechanical/annealed molecular dynamics simulations suggest that the remarkable differences in anion selectivity are largely a result of the differing flexibilities of the two cages.

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