Variation and decomposition of the partial molar volume of small gas molecules in different organic solvents derived from molecular dynamics simulations

2013 ◽  
Vol 139 (24) ◽  
pp. 244506 ◽  
Author(s):  
Marco Klähn ◽  
Alistair Martin ◽  
Daniel W. Cheong ◽  
Marc V. Garland
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molar Volume ◽  
Organic Solvents ◽  
Partial Molar Volume ◽  
Gas Molecules ◽  
Dynamics Simulations

The Maximum of the Conductivity of an Ionic Melt from MD Simulations at Various Temperatures

1981 ◽  
Vol 36 (4) ◽  
pp. 378-380 ◽  
Author(s):  
Isao Okada ◽  
Ryuzo Takagi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molar Volume ◽  
Specific Conductivity ◽  
Md Simulations ◽  
The Self ◽  
Ionic Melt ◽  
Dynamics Simulations

Molecular dynamics simulations of molten TlCl are performed at 7 temperatures between 800 and 2600 K. The self-exchange velocity of neighbouring unlike ions divided by the molar volume, a quantity corresponding to the specific conductivity, is found to have a maximum as a function of temperature. The reason for the existence of the maximum is discussed

scholarly journals Permeabilities of CO2, H2S and CH4 through Choline-Based Ionic Liquids: Atomistic-Scale Simulations

Molecules ◽  
2019 ◽  
Vol 24 (10) ◽  
pp. 2014 ◽  
Author(s):  
Abdukarem Amhamed ◽  
Mert Atilhan ◽  
Golibjon Berdiyorov
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Diffusion Rate ◽  
The Other ◽  
Permeability Coefficients ◽  
Gas Molecules ◽  
Dynamics Simulations ◽  
And Diffusion

Molecular dynamics simulations are used to study the transport of CO 2 , H 2 S and CH 4 molecules across environmentally friendly choline-benzoate and choline-lactate ionic liquids (ILs). The permeability coefficients of the considered molecules are calculated using the free energy and diffusion rate profiles. Both systems show the largest resistance to CH 4 , whereas more than 5 orders of magnitude larger permeability coefficients are obtained for the other two gas molecules. The CO 2 /CH 4 and H 2 S/CH 4 selectivity was estimated to be more than 10 4 and 10 5 , respectively. These results indicate the great potential of the considered ILs for greenhouse gas control.

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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