Effect of different sodium halides on the self-association of tertiary butanol in water

Jeufack, Hervé Momo; Suter, Dieter

doi:10.1063/1.2714951

Cited by 3 publications

(3 citation statements)

References 36 publications

(38 reference statements)

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“…It is known that the solubility of a nonelectrolyte in an aqueous solution can be reduced by the addition of the electrolyte, called the “salting out” effect. For example, the solubility of hydrophobic solutes like methane , and amphiphilic molecules like t -butanol , can be decreased further by the addition of sodium halides to the solution. The solubility of proteins can also be changed by different salts, which is ordered in the Hofmeister series .…”

Section: Resultsmentioning

confidence: 99%

Structure and Dynamics of Concentrated Hydrochloric Acid Solutions

Izvekov

Voth

2010

J. Phys. Chem. B

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Self-consistent iterative multistate empirical valence bond (SCI-MS-EVB) simulations for four different concentrated hydrochloric acid (HCl) concentrations (0.43, 0.85, 1.68, and 3.26 M) were conducted to study the structure and dynamic properties of the aqueous multiple excess proton systems. The present, more extensive simulations, confirm that the hydrated excess protons have a tendency to form metastable contact ion pairs by positioning the hydronium oxygen lone pair sides toward one another, in agreement with earlier work [ Wang, F. Izvekov, S. Voth, G. A. J. Am. Chem. Soc. 2008 , 130 , 3120 ]. This unusual behavior results from the special "amphiphilic" nature of the hydrated excess proton. Increasing the acid concentration to 3.26 M was found to have minor effects on the solvation structures of the hydrated proton and chloride counterion, while the average lifetime of the hydrated proton contact ion pairs was reduced. The addition of salts (KCl and NaCl) into the acid solution increases the stability of the hydrated proton pairs and reduces the proton diffusion.

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Section: Resultsmentioning

confidence: 99%

Structure and Dynamics of Concentrated Hydrochloric Acid Solutions

Izvekov

Voth

2010

J. Phys. Chem. B

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“…Apart from the high production cost, a stumbling block for achieving the extensive use of alcohols is liquid–liquid phase separation in hydrocarbon–alcohol mixtures that becomes even more exacerbated by the presence of water. While different impurities (water, ions, organic molecules) can either induce or inhibit phase separation in hydrocarbon–alcohol systems, − there is little known about the underlying mechanisms of these phenomena, since molecular level studies of these systems are scarce . In contrast, there is considerable interest in the nature of hydrophobic and hydrophilic hydration, with many recent controversial findings. − For example, until recently, hydration of alcohols has been interpreted in terms of the Frank–Evans classical “iceberg” model .…”

Section: Introductionmentioning

confidence: 99%

Intermolecular Interactions in Complex Liquids: Effective Fragment Potential Investigation of Water–tert-Butanol Mixtures

Hands

Slipchenko

2012

J. Phys. Chem. B

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Structure and bonding patterns in tert-butanol (TBA)-water mixtures are investigated by using molecular dynamics simulations with the effective fragment potential (EFP) method. EFP is a model potential in which all parameters are obtained from a set of ab initio calculations on isolated fragment molecules. Mixed-basis EFP potentials (called "EFPm") for water and TBA molecules were prepared and tested in this work. The accuracy of these EFP potentials is justified by comparison of structures and binding energies in water, TBA, and water-TBA dimers with MP2/6-311++G(d,p) data. It has been found that the discrepancies between EFP and MP2 do not exceed 0.1 Å in intermolecular distances and 1 kcal/mol in binding energies. Structures of TBA-water solutions with 0.0, 0.06, 0.11, 0.16, and 0.50 TBA mole fractions were analyzed by using radial distribution functions (RDFs) and coordination numbers. These results suggest that, at low TBA concentrations, the structure of water is enhanced and water and TBA are not homogeneously mixed at the molecular level. In the equimolar TBA-water solution, the microscopic mixing is more complete. Analysis of the energy components in TBA-water solutions shows that, while the electrostatic and exchange-repulsion terms provide the largest contributions to the total potential energy, the relative importance of the polarization and dispersion terms depends on the concentration of TBA. With an increase of TBA concentration, the fraction of the dispersion energy increases, while the fraction of polarization energy diminishes. However, both polarization and dispersion terms are essential for accurate description of these systems.

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“…Usually, a size variation is observed, which often can be modelled using log‐normal distributions. Apart from the determination of composition and molecular interactions, the droplet size distribution (DSD) is therefore an important aim in the characterisation of emulsions.…”

Section: Introductionmentioning

confidence: 99%

NMR on emulsions: characterisation of liquid dispersed systems

Bernewitz¹,

Guthausen²,

Schuchmann³

2011

Magnetic Reson in Chemistry

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Pulsed field gradient NMR (PFG-NMR) is an important method for the characterisation of emulsions. Apart from its application in quality control and process development, especially high-field NMR methods can be applied to investigate emulsions properties on the molecular level. Meanwhile, complex emulsion structures such as double emulsions have been developed and require analytical tools especially for the determination of droplet size distributions. This contribution provides an overview on the possibilities and methods of PFG-NMR referring to measurement, data processing and interpretation of droplet size distributions. Comparison of techniques and measurements on double emulsions are presented.

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Effect of different sodium halides on the self-association of tertiary butanol in water

Cited by 3 publications

References 36 publications

Structure and Dynamics of Concentrated Hydrochloric Acid Solutions

Structure and Dynamics of Concentrated Hydrochloric Acid Solutions

Intermolecular Interactions in Complex Liquids: Effective Fragment Potential Investigation of Water–tert-Butanol Mixtures

NMR on emulsions: characterisation of liquid dispersed systems

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