Molecular simulation of osmometry in aqueous solutions of the BMIMCl ionic liquid: a potential route to force field parameterization of liquid mixtures

2020 ◽  
Vol 22 (48) ◽  
pp. 28325-28338
Author(s):  
Debdas Dhabal ◽  
Tanmoy Patra
Keyword(s):  
Experimental Data ◽  
Aqueous Solution ◽  
Ionic Liquid ◽  
Aqueous Solutions ◽  
Force Field ◽  
Molecular Simulation ◽  
Osmotic Coefficient ◽  
Force Fields ◽  
Liquid Mixtures ◽  
Force Field Parameterization

By means of molecular simulation, the osmotic coefficient of aqueous solution of BMIMCl ionic liquid is calculated to compare with the experimental data and use that to optimize two popular force fields available in the literature for bulk ILs.

Neat ionic liquids versus ionic liquid mixtures: a combination of experimental data and molecular simulation

2019 ◽  
Vol 21 (42) ◽  
pp. 23305-23309 ◽  
Author(s):  
Andreia S. L. Gouveia ◽  
Carlos E. S. Bernardes ◽  
Elena I. Lozinskaya ◽  
Alexander S. Shaplov ◽  
José N. Canongia Lopes ◽  
...  
Keyword(s):  
Experimental Data ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Molecular Simulation ◽  
Liquid Mixtures

Simple mixtures of ionic liquids (IL–IL mixtures) can become a promising approach for the substitution of task-specific ILs.

Protein packaging in ionic liquid mixtures: an ecofriendly approach towards the improved stability of β-lactoglobulin in cholinium-based mixed ionic liquids

2020 ◽  
Vol 22 (26) ◽  
pp. 14811-14821 ◽  
Author(s):  
Anamika Sindhu ◽  
Sumit Kumar ◽  
Dibyendu Mondal ◽  
Indra Bahadur ◽  
Pannuru Venkatesu
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Aqueous Solutions ◽  
Liquid Mixtures ◽  
Improved Stability ◽  
Β Lactoglobulin

The present work demonstrates a pioneering approach for the packaging of β-LG with improved stability in the presence of aqueous solutions containing cholinium-based ionic liquid mixtures.

scholarly journals Diffusion in Binary Aqueous Solutions of Alcohols by Molecular Simulation

Processes ◽  
2019 ◽  
Vol 7 (12) ◽  
pp. 947 ◽  
Author(s):  
Alexander Klinov ◽  
Ivan Anashkin
Keyword(s):  
Experimental Data ◽  
Aqueous Solutions ◽  
Diffusion Coefficients ◽  
Force Fields ◽  
Fickian Diffusion ◽  
Intermolecular Potential ◽  
Thermodynamic Factor ◽  
Self Diffusion ◽  
Temperature Dependences ◽  
Transport Diffusion

Based on the molecular dynamics method, the calculations for diffusion coefficients were carried out in binary aqueous solutions of three alcohols: ethanol, isopropanol, and tert-butanol. The intermolecular potential TIP4P/2005 was used for water; and five force fields were analyzed for the alcohols. The force fields providing the best accuracy of calculation were identified based on a comparison of the calculated self-diffusion coefficients of pure alcohols with the experimental data for internal (Einstein) diffusion coefficients of alcohols in solutions. The temperature and concentration dependences of the interdiffusion coefficients were determined using Darken’s Equation. Transport (Fickian) diffusion coefficients were calculated using a thermodynamic factor determined by the non-random two-liquid (NRTL) and Willson models. It was demonstrated that for adequate reproduction of the experimental data when calculating the transport diffusion coefficients, the thermodynamic factor has to be 0.64. Simple approximations were obtained, providing satisfactory accuracy in calculating the concentration and temperature dependences of the transport diffusion coefficients in the studied mixtures.

The Removal of Strontium(II) and Neodymium(III) from their Aqueous Solutions on Chrysotile Nanotubes

2014 ◽  
Vol 881-883 ◽  
pp. 519-524 ◽  
Author(s):  
Lei Lei Cheng ◽  
Xiao Dong Wei ◽  
Xiao Lei Hao ◽  
Di Ruan ◽  
Shao Ming Yu
Keyword(s):  
Experimental Data ◽  
Aqueous Solution ◽  
Aqueous Solutions ◽  
Hydrothermal Method ◽  
Adsorption Mechanism ◽  
Langmuir Model ◽  
Isotherm Models ◽  
Equilibrium Isotherm ◽  
Adsorption Capacities ◽  
Adsorption Desorption

In this research, chrysotile nanotubes (ChNTs) were synthesized by the hydrothermal method. Synthetic ChNTs were characterized using XRD, SEM, TEM and N2adsorption-desorption. Adsorption technique was applied for removal of Sr (II) and Nd (III) from aqueous solution by using ChNTs. The process had been investigated as a function of pH and temperature. The experimental data were analyzed using equilibrium isotherm models. The adsorption isotherms are fitted well by Langmuir model, having a maximum adsorption capacities of 102.56 mg·g-1for Sr (II) and 47.44 mg·g-1for Nd (III) at 298 ± 1 K. FTIR and XPS techniques were employed to investigate possible adsorption mechanism.

Adsorption Characteristics of Pb(II) from Aqueous Solution onto Na-Bentonite/Poly AMPS Composite

2012 ◽  
Vol 503-504 ◽  
pp. 658-661
Author(s):  
Hai Yan Xiao ◽  
Kai Sha Gao ◽  
Qiu Rong Li
Keyword(s):  
Experimental Data ◽  
Aqueous Solution ◽  
Aqueous Solutions ◽  
Correlation Coefficient ◽  
Adsorption Model ◽  
Adsorption Characteristics ◽  
Optimum Ph

Na-bentonite/poly AMPS composite were prepared as an adsorbent for the removal of Pb (Ⅱ) from aqueous solutions. Pb (Ⅱ) adsorption experiments show the optimum pH and the bentonite content are pH 4.0 and 5g Na-bentonite /10g AMPS, respectively. Experimental data were described by Langmuir and Freundlih isotherms, and the correlation coefficient (R2) shows that the adsorption follows the Freundlich adsorption model.

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.

scholarly journals Differentiable molecular simulation can learn all the parameters in a coarse-grained force field for proteins

2021 ◽  
Author(s):  
Joe G Greener ◽  
David T Jones
Keyword(s):  
Force Field ◽  
Molecular Simulation ◽  
Protein Design ◽  
Automatic Differentiation ◽  
Force Fields ◽  
Coarse Grained ◽  
Multiple Parameters ◽  
Small Proteins ◽  
Chemical Knowledge ◽  
And Training

AbstractFinding optimal parameters for force fields used in molecular simulation is a challenging and time-consuming task, partly due to the difficulty of tuning multiple parameters at once. Automatic differentiation presents a general solution: run a simulation, obtain gradients of a loss function with respect to all the parameters, and use these to improve the force field. This approach takes advantage of the deep learning revolution whilst retaining the interpretability and efficiency of existing force fields. We demonstrate that this is possible by parameterising a simple coarse-grained force field for proteins, based on training simulations of up to 2,000 steps learning to keep the native structure stable. The learned potential matches chemical knowledge and PDB data, can fold and reproduce the dynamics of small proteins, and shows ability in protein design and model scoring applications. Problems in applying differentiable molecular simulation to all-atom models of proteins are discussed along with possible solutions. The learned potential, simulation scripts and training code are made available at https://github.com/psipred/cgdms.

scholarly journals Ion speciation: a key for the understanding of the solution properties of ionic liquid mixtures

2019 ◽  
Vol 21 (38) ◽  
pp. 21626-21632 ◽  
Author(s):  
Kiki Adi Kurnia ◽  
Ana M. Fernandes ◽  
Simão P. Pinho ◽  
João A. P. Coutinho
Keyword(s):  
Aqueous Solution ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Liquid Mixtures ◽  
Solution Properties

Unexpected ion speciation of ionic liquid mixtures in aqueous solution is the key to ionic liquids’ solution properties.

Sign in / Sign up

Export Citation Format

Share Document