Molecular dynamics simulations of aqueous solutions of ionic liquids

2010 ◽  
Vol 75 (3) ◽  
pp. 333-348
Author(s):  
Karel Matas ◽  
Jiří Kolafa
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Ionic Liquids ◽  
Aqueous Solutions ◽  
Structural Changes ◽  
Positive Charge ◽  
Anomalous Increase ◽  
Alkyl Chains ◽  
Cation Layer ◽  
Dynamics Simulations

We performed a molecular dynamics study of aqueous solutions of ionic liquids 1-butyl-3-methylimidazolium chloride ([BMIM]Cl) and 1-octyl-3-methylimidazolium chloride ([OMIM]Cl) in order to elucidate the anomalous dependence of the surface tension on concentration. We found that cations are placed preferably at the surface with alkyl chains pointing towards vacuum. Anions compensate the surplus of a positive charge on the surface by forming a layer below the cation layer. At lower concentrations the surface tension decreases with concentration. At higher concentrations the surface becomes saturated by cations and the decrease slows down. The decrease of surface tension with concentration is a consequence of the structural changes, although the experimentally observed anomalous increase at even higher concentrations was not reproduced.

scholarly journals Ammonium based stabilizers effectively counteract urea-induced denaturation in a small protein: insights from molecular dynamics simulations

RSC Advances ◽  
2017 ◽  
Vol 7 (83) ◽  
pp. 52888-52906 ◽  
Author(s):  
Soham Sarkar ◽  
Soumadwip Ghosh ◽  
Rajarshi Chakrabarti
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Aqueous Solutions ◽  
Molecular Dynamics Simulations ◽  
Room Temperature ◽  
Conformational Stability ◽  
Deep Eutectic Solvents ◽  
Room Temperature Ionic Liquids ◽  
Small Protein ◽  
Dynamics Simulations

Room temperature ionic liquids (IL) and deep eutectic solvents (DES) are known to aid the conformational stability and activity of proteins and enzymes in aqueous solutions.

scholarly journals Surface Interaction of Ionic Liquids: Stabilization of Polyethylene Terephthalate-Degrading Enzymes in Solution

Molecules ◽  
2021 ◽  
Vol 27 (1) ◽  
pp. 119
Author(s):  
Zeenat Zara ◽  
Deepti Mishra ◽  
Saurabh Kumar Pandey ◽  
Eva Csefalvay ◽  
Fatemeh Fadaei ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Aqueous Solutions ◽  
Molecular Dynamics Simulations ◽  
Polyethylene Terephthalate ◽  
Pure Water ◽  
Structure And Dynamics ◽  
Dynamics Simulations

The effect of aqueous solutions of selected ionic liquids solutions on Ideonella sakaiensis PETase with bis(2-hydroxyethyl) terephthalate (BHET) substrate were studied by means of molecular dynamics simulations in order to identify the possible effect of ionic liquids on the structure and dynamics of enzymatic Polyethylene terephthalate (PET) hydrolysis. The use of specific ionic liquids can potentially enhance the enzymatic hydrolyses of PET where these ionic liquids are known to partially dissolve PET. The aqueous solution of cholinium phosphate were found to have the smallest effect of the structure of PETase, and its interaction with (BHET) as substrate was comparable to that with the pure water. Thus, the cholinium phosphate was identified as possible candidate as ionic liquid co-solvent to study the enzymatic hydrolyses of PET.

Molecular dynamics simulations of the surface tension of ionic liquids

2005 ◽  
Vol 122 (10) ◽  
pp. 104710 ◽  
Author(s):  
Minerva González-Melchor ◽  
Fernando Bresme ◽  
José Alejandre
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

scholarly journals Non-equilibrium molecular dynamics simulations of ionic liquids under extreme shear

2020 ◽  
Author(s):  
Kalil Bernardino ◽  
Mauro Carlos Costa Ribeiro
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Shear Rate ◽  
Structural Changes ◽  
Polymer Chains ◽  
Practical Applications ◽  
Shear Rates ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
Non Equilibrium

Ionic liquids are called designer solvents because their physical properties can be tuned by the selection of different combinations cation and anion. Understanding the relation between the chemical structure and the viscosity and how the shear rate can affect the relative arrangements of the ions are important for practical applications specially as lubricants. Reverse non-equilibrium molecular dynamics (RNEMD) simulations were performed to study the effect of the shear rate over the viscosity and the structure at molecular level of four different imidazolium based ionic liquids. Since it is already well known that the absence of explicit electronic polarizability in usual classical force fields leads to artificially slow dynamics in ionic liquids, a Drude polarizable force field was employed in all simulations. Non-newtonian behavior is observed at shear rates at GHz scale, with a progressive reduction of the viscosity at the same time that the structure of second and further coordination shells are partially disrupted. The liquids that displayed the greater structural changes with increasing shear rate also displayed the strongest variation in the viscosities. At the highest shear rates studied, the imidazolium rings tends to align parallel to the induced flux, an effect similar to the well-known align of polymer chains under shear, despite becoming significant for ionic liquids only at extremely high rates.

Prediction of Ionic Liquids Properties through Molecular Dynamics Simulations

2014 ◽  
Vol 4 (2) ◽  
pp. 151-172 ◽  
Author(s):  
Marta L.S. Batista ◽  
Joao A.P. Coutinho ◽  
Jose R.B. Gomes
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations
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