scholarly journals Interfacial and Micellization Behavior of Cetyltrimethylammonium Bromide (CTAB) in Water and Methanol-Water Mixture at 298.15 to 323.15 K

2020 ◽  
Vol 2020 ◽  
pp. 1-13
Author(s):  
Sujit Kumar Shah ◽  
Ajaya Bhattarai
Keyword(s):  
Surface Tension ◽  
Free Energy ◽  
Cetyltrimethylammonium Bromide ◽  
Volume Fraction ◽  
Surfactant Molecule ◽  
Water Mixture ◽  
Free Energies ◽  
Surface Excess Concentration ◽  
Packing Parameter ◽  
Micellization Behavior

The micellization behavior of cetyltrimethylammonium bromide (CTAB) in water , 0.1, 0.2, 0.3, and 0.4 volume fractions of methanol at 298.15, 308.15, 318.15, and 323.15 K were investigated by surface tension measurements. The effect of methanol on values of critical micelle concentration (cmc), free energies of micellization ΔGmo, and surface properties viz. maximum surface excess concentration Γmax, area occupied by per surfactant molecule Amin, surface pressure πcmc, solution surface tension γcmc, solvent surface tension (γo), free energies of adsorption ΔGadso, the efficiency of adsorption (pC20), effective Gibbs free energy ΔGeffo, and free energy of surface at equilibrium (Gmin) were investigated using surface tension values. Other parameters such as the packing parameter (P), aggregation number (N), concentration of surfactant in the bulk phase (C20), relation between Amin and πcmc, and correlation of slopes dγ/d log C, γo/γcmc, Γ/Γmax, cmc/C20, ΔGadso/ΔGmo, and cmc/pC20 with the volume fraction of methanol are calculated and discussed in the light of the experiment done.

scholarly journals Conductivity Study of DTAB in Water and Ethanol-Water Mixture in the Presence and Absence of ZnSO4

2020 ◽  
Vol 17 (4) ◽  
pp. 1207
Author(s):  
Sangita Acharya ◽  
Tulasi Niraula ◽  
Ajaya Bhattarai
Keyword(s):  
Free Energy ◽  
Critical Micelle Concentration ◽  
Volume Fraction ◽  
Standard Free Energy ◽  
Water Mixture ◽  
Dodecyltrimethylammonium Bromide ◽  
Degree Of Dissociation ◽  
Ethanol Content ◽  
Presence And Absence ◽  
Free Energy Of Micellization

The physicochemical behaviour of dodecyltrimethylammonium bromide (DTAB) in water and ethanol-water mixture in the presence and absence of ZnSO4 were studied by measuring the conductivity at 298.15 K. The pre-micellar (S1) and post-micellar slopes (S2) were obtained and calculated the degree of dissociation (α) and the critical micelle concentration (cmc). With an increase in ethanol content, the cmc and α of DTAB increased whereas, in the presence of ZnSO4, the cmc and α decreased. By using cmc and α, thermodynamic properties as the standard free energy of micellization ( ) were evaluated. With an increase in ethanol content, the negative values of  are decreased indicating less spontaneous in the micellization which makes micellization less favourable. The correlation of the pre-micellar and post-micellar slopes with the volume fraction of ethanol were discussed. DTAB micellization was tested in contexts of specific solvent parameters and solvophobic parameter.

scholarly journals Micellization Behavior of Cetyltrimethylammonium bromide in Presence and Absence of Na2SO4 and MgSO4 in Aqueous media

BIBECHANA ◽  
2016 ◽  
Vol 14 ◽  
pp. 77-85 ◽  
Author(s):  
Chom Nath Adhikari ◽  
G S Shrivastav ◽  
Ajaya Bhattarai
Keyword(s):  
Surface Tension ◽  
Critical Micelle Concentration ◽  
Cetyltrimethylammonium Bromide ◽  
Pure Water ◽  
Aqueous Media ◽  
Presence And Absence ◽  
Micellization Behavior

Viscosity and surface tension measurements of cetyltrimethylammonium bromide (CTAB) in presence and absence of Na2SO4 and MgSO4 in aqueous media are reported. The results showed an increase in viscosity with increase in concentration of cetyltrimethylammonium bromide in presence and absence of salts where as the decrease in surface tension with increase in concentration of cetyltrimethylammonium bromide in presence and absence of salts. The viscosity of CTAB was observed lowest in pure water and increases in presence of MgSO4 and then more increases in presence of Na2SO4 where as the surface tension of CTAB was observed highest in pure water and decreases in presence of Na2SO4 and then more decreases in presence of MgSO4.The critical micelle concentration (cmc) of CTAB decreases in presence of salts in both viscosity and surface tension measurements. The decreasing cmc of CTAB are found to be more in the presence of Na2SO4 in comparison with the presence of MgSO4 for both measurements. The graphs of viscosity versus log[C] and the surface tension versus log[C] are used in determining the critical micelle concentration (cmc).        BIBECHANA 14 (2017) 77-85

Investigation of some phenomena occurring during continuous ink-jet printing of ceramics

2001 ◽  
Vol 16 (2) ◽  
pp. 373-384 ◽  
Author(s):  
B. Y. Tay ◽  
M. J. Edirisinghe
Keyword(s):  
Surface Tension ◽  
Free Energy ◽  
Surface Free Energy ◽  
Modulation Frequency ◽  
Free Energies ◽  
Ink Jet Printing ◽  
Ink Jet ◽  
Jet Printing ◽  
Vertical Walls ◽  
Total Surface Free Energy

A ceramic ink was prepared, characterised, and subjected to continuous ink-jet printing. The optimum modulation frequency for printing was estimated. The surface free energies of several substrates were determined and different patterns of the ink droplets were printed on these. Phenomena occurring during the process were investigated. The drop-by-drop resolution and ink spreading were found to be dependent on the dispersive/total surface free energy ratio of the substrates. Ink drying was accompanied by powder migration in the droplets deposited on substrates with a surface free energy lower than the surface tension of the ink. Printing of multiple layers was accompanied by the appearance of ridges, splattering, and non-vertical walls. The causes of these phenomena are discussed in this paper.

scholarly journals Surface Tension Studies on the Micellization of Cetyltrimethylammonium Bromide in Presence and Absence of KCL and NaCl in Aqueous Media at Room Temperature

BIBECHANA ◽  
2013 ◽  
Vol 10 ◽  
pp. 52-57 ◽  
Author(s):  
Kabita Jha ◽  
Ajaya Bhattarai ◽  
Sujeet Kumar Chatterjee
Keyword(s):  
Surface Tension ◽  
Free Energy ◽  
Critical Micelle Concentration ◽  
Cetyltrimethylammonium Bromide ◽  
Room Temperature ◽  
Aqueous Media ◽  
Sharp Decrease ◽  
Presence And Absence ◽  
Versus Concentration

NOTE: on 27th May 2014 in the abstract, the sentence"The surface tension of cetyltrimethylammonium bromide is found less in presence of KCl than NaCl in aqueous media" was changed to read "The surface tension of cetyltrimethylammonium bromide is found more in presence of KCl than NaCl in aqueous media."In the Conclusion (p.56) the sentence"The surface tension of cetyltrimethylammonium bromide is found less in presence of KCl than NaCl in aqueous media." was changed to read"The surface tension of cetyltrimethylammonium bromide is found more in presence of KCl than NaCl in aqueous media." Precise measurements on Surface tension of cetyltrimethylammonium bromide in presence and in absence of KCl and NaCl in aqueous media are reported. The results showed a sharp decrease in surface tension with increase in concentration of cetyltrimethylammonium bromide and then almost constant value of surface tension was observed. Also, the surface tension decreases with addition of salts. The surface tension of cetyltrimethylammonium bromide is found less in presence of KCl than NaCl in aqueous media. In presence of monovalent salts, the critical micelle concentration (cmc) value decreases which is explained on the basis of the orientation of the surfactant and reduction of the free energy of the surface, thus decreasing surface tension. The graphs of surface tension versus concentration are used in determining the critical micelle concentration (cmc). BIBECHANA 10 (2014) 52-57 DOI: http://dx.doi.org/10.3126/bibechana.v10i0.9311

SAMPL6 Octanol-Water Partition Coefficients from Alchemical Free Energy Calculations with MBIS Atomic Charges

2019 ◽  
Author(s):  
Maximiliano Riquelme ◽  
Esteban Vöhringer-Martinez
Keyword(s):  
Free Energy ◽  
Electron Density ◽  
Free Energy Calculations ◽  
Basis Set ◽  
Energetic Cost ◽  
Atomic Charges ◽  
Free Energies ◽  
Energy Calculations ◽  
Alchemical Free Energy ◽  
Alchemical Free Energy Calculations

In molecular modeling the description of the interactions between molecules forms the basis for a correct prediction of macroscopic observables. Here, we derive atomic charges from the implicitly polarized electron density of eleven molecules in the SAMPL6 challenge using the Hirshfeld-I and Minimal Basis Set Iterative Stockholder(MBIS) partitioning method. These atomic charges combined with other parameters in the GAFF force field and different water/octanol models were then used in alchemical free energy calculations to obtain hydration and solvation free energies, which after correction for the polarization cost, result in the blind prediction of the partition coefficient. From the tested partitioning methods and water models the S-MBIS atomic charges with the TIP3P water model presented the smallest deviation from the experiment. Conformational dependence of the free energies and the energetic cost associated with the polarization of the electron density are discussed.

Molecular orientation of liquid aliphatic hydrocarbons on the surface and at the interface with water

1989 ◽  
Vol 54 (12) ◽  
pp. 3171-3186 ◽  
Author(s):  
Jan Kloubek
Keyword(s):  
Free Energy ◽  
Surface Free Energy ◽  
Molecular Orientation ◽  
Phase Changes ◽  
Aliphatic Hydrocarbons ◽  
Water Molecules ◽  
Free Energies ◽  
Dispersion Component ◽  
System Water ◽  
Orientation Of Molecules

The validity of the Fowkes theory for the interaction of dispersion forces at interfaces was inspected for the system water-aliphatic hydrocarbons with 5 to 16 C atoms. The obtained results lead to the conclusion that the hydrocarbon molecules cannot lie in a parallel position or be randomly arranged on the surface but that orientation of molecules increases there the ration of CH3 to CH2 groups with respect to that in the bulk. This ratio is changed at the interface with water so that the surface free energy of the hydrocarbon, γH, rises to a higher value, γ’H, which is effective in the interaction with water molecules. Not only the orientation of molecules depends on the adjoining phase and on the temperature but also the density of hydrocarbons on the surface of the liquid phase changes. It is lower than in the bulk and at the interface with water. Moreover, the volume occupied by the CH3 group increases on the surface more than that of the CH2 group. The dispersion component of the surface free energy of water, γdW = 19.09 mJ/m2, the non-dispersion component, γnW = 53.66 mJ/m2, and the surface free energies of the CH2 and CH3 groups, γ(CH2) = 32.94 mJ/m2 and γ(CH3) = 15.87 mJ/m2, were determined at 20 °C. The dependence of these values on the temperature in the range 15-40 °C was also evaluated.

Chemical equilibrium and chemical kinetics

2018 ◽  
Author(s):  
Dennis Sherwood ◽  
Paul Dalby
Keyword(s):  
Free Energy ◽  
Equilibrium Constant ◽  
Gibbs Free Energy ◽  
Chemical Kinetics ◽  
Chemical Equilibrium ◽  
First Principles ◽  
Effect Of Temperature ◽  
Total System ◽  
Free Energies

Building on the previous chapter, this chapter examines gas phase chemical equilibrium, and the equilibrium constant. This chapter takes a rigorous, yet very clear, ‘first principles’ approach, expressing the total Gibbs free energy of a reaction mixture at any time as the sum of the instantaneous Gibbs free energies of each component, as expressed in terms of the extent-of-reaction. The equilibrium reaction mixture is then defined as the point at which the total system Gibbs free energy is a minimum, from which concepts such as the equilibrium constant emerge. The chapter also explores the temperature dependence of equilibrium, this being one example of Le Chatelier’s principle. Finally, the chapter links thermodynamics to chemical kinetics by showing how the equilibrium constant is the ratio of the forward and backward rate constants. We also introduce the Arrhenius equation, closing with a discussion of the overall effect of temperature on chemical equilibrium.

scholarly journals Automation of absolute protein-ligand binding free energy calculations for docking refinement and compound evaluation

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Germano Heinzelmann ◽  
Michael K. Gilson
Keyword(s):  
Free Energy ◽  
Early Stage ◽  
Binding Free Energy ◽  
Low Cost ◽  
Free Energy Calculations ◽  
Free Energies ◽  
Energy Calculations ◽  
Drug Candidates ◽  
Binding Free Energy Calculations ◽  
Binding Free Energies

AbstractAbsolute binding free energy calculations with explicit solvent molecular simulations can provide estimates of protein-ligand affinities, and thus reduce the time and costs needed to find new drug candidates. However, these calculations can be complex to implement and perform. Here, we introduce the software BAT.py, a Python tool that invokes the AMBER simulation package to automate the calculation of binding free energies for a protein with a series of ligands. The software supports the attach-pull-release (APR) and double decoupling (DD) binding free energy methods, as well as the simultaneous decoupling-recoupling (SDR) method, a variant of double decoupling that avoids numerical artifacts associated with charged ligands. We report encouraging initial test applications of this software both to re-rank docked poses and to estimate overall binding free energies. We also show that it is practical to carry out these calculations cheaply by using graphical processing units in common machines that can be built for this purpose. The combination of automation and low cost positions this procedure to be applied in a relatively high-throughput mode and thus stands to enable new applications in early-stage drug discovery.

scholarly journals Adsorption Properties of Hydrocarbon and Fluorocarbon Surfactants Ternary Mixture at the Water-Air Interface

Molecules ◽  
2021 ◽  
Vol 26 (14) ◽  
pp. 4313
Author(s):  
Bronisław Jańczuk ◽  
Katarzyna Szymczyk ◽  
Anna Zdziennicka
Keyword(s):  
Surface Tension ◽  
Water Surface ◽  
Standard Free Energy ◽  
Ternary Mixtures ◽  
Free Energy Of Adsorption ◽  
Interface Tension ◽  
Air Interface ◽  
Surface Excess Concentration ◽  
Tail Water ◽  
Triton X

Measurements were made of the surface tension of the aqueous solutions of p-(1,1,3,3-tetramethylbutyl) phenoxypoly(ethylene glycols) having 10 oxyethylene groups in the molecule (Triton X-100, TX100) and cetyltrimethylammonium bromide (CTAB) with Zonyl FSN-100 (FC6EO14, FC1) as well as with Zonyl FSO-100 (FC5EO10, FC2) ternary mixtures. The obtained results were compared to those provided by the Fainerman and Miller equation and to the values of the solution surface tension calculated, based on the contribution of a particular surfactant in the mixture to the reduction of water surface tension. The changes of the aqueous solution ternary surfactants mixture surface tension at the constant concentration of TX100 and CTAB mixture at which the water surface tension was reduced to 60 and 50 mN/m as a function of fluorocarbon surfactant concentration, were considered with regard to the composition of the mixed monolayer at the water-air interface. Next, this composition was applied for the calculation of the concentration of the particular surfactants in the monolayer using the Frumkin equation. On the other hand, the Gibbs surface excess concentration was determined only for the fluorocarbon surfactants. The tendency of the particular surfactants to adsorb at the water-air interface was discussed, based on the Gibbs standard free energy of adsorption which was determined using different methods. This energy was also deduced, based on the surfactant tail surface tension and tail-water interface tension.

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