Limiting activity coefficients for butyl alcohols in water, n-octane, and carbon tetrachloride

Sagert, Norman H.; Lau, Danny W. P.

doi:10.1021/je00046a026

Cited by 22 publications

(8 citation statements)

References 5 publications

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“…There is a paucity of experimental osmotic coefficient data for alcohols in the literature, but one way to obtain a second estimate is using the gas chromatography measurements made by Sagert and Lau at 20 °C, 77 who reported the activity coefficients on the mole fraction scale (γ x ) for a variety of alcohols in water. We first converted these into activity coefficients on the molal scale, and then converted them into osmotic coefficients.…”

Section: Methodsmentioning

confidence: 99%

“…75 Given that the osmotic coefficient at 25 °C obtained from freezing point depression studies relies on measurements made at a quite different temperature, we felt it was important to validate the resulting values by comparisons with alternative sources of data. There is a paucity of experimental osmotic coefficient data for alcohols in the literature, but one way to obtain a second estimate is using the gas chromatography measurements made by Sagert and Lau at 20 °C, 77 who reported the activity coefficients on the mole fraction scale (γ x ) for a variety of alcohols in water. We first converted these into activity coefficients on the molal scale and then converted them into osmotic coefficients.…”

Section: Conversion and Validation Of Experimental Osmoticmentioning

confidence: 99%

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Reparametrization of Protein Force Field Nonbonded Interactions Guided by Osmotic Coefficient Measurements from Molecular Dynamics Simulations

Miller

Lay

et al. 2017

J. Chem. Theory Comput.

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There is a small, but growing, body of literature describing the use of osmotic coefficient measurements to validate and reparameterize simulation force fields. Here we have investigated the ability of five very commonly used force field and water model combinations to reproduce the osmotic coefficients of seven neutral amino acids and five small molecules. The force fields tested include AMBER ff99SB-ILDN, CHARMM36, GROMOS54a7, and OPLS-AA, with the first of these tested in conjunction with the TIP3P and TIP4P-Ew water models. In general, for both the amino acids and the small molecules, the tested force fields produce computed osmotic coefficients that are lower than experiment; this is indicative of excessively favorable solute-solute interactions. The sole exception to this general trend is provided by GROMOS54a7 when applied to amino acids: in this case, the computed osmotic coefficients are consistently too high. Importantly, we show that all of the force fields tested can be made to accurately reproduce the experimental osmotic coefficients of the amino acids when minor modifications – some previously reported by others and some that are new to this study – are made to the van der Waals interactions of the charged terminal groups. Special care is required, however, when simulating Proline with a number of the force fields, and a hydroxyl-group specific modification is required in order to correct Serine and Threonine when simulated with AMBER ff99SB-ILDN. Interestingly, an alternative parameterization of the van der Waals interactions in the latter force field, proposed by the Nerenberg and Head-Gordon groups, is shown to immediately produce osmotic coefficients that are in excellent agreement with experiment. Overall, this study reinforces the idea that osmotic coefficient measurements can be used to identify general shortcomings in commonly used force fields’ descriptions of solute-solute interactions, and further demonstrates that modifications to van der Waals parameters provides a simple route to optimizing agreement with experiment.

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Section: Methodsmentioning

confidence: 99%

Section: Conversion and Validation Of Experimental Osmoticmentioning

confidence: 99%

Reparametrization of Protein Force Field Nonbonded Interactions Guided by Osmotic Coefficient Measurements from Molecular Dynamics Simulations

Miller

Lay

et al. 2017

J. Chem. Theory Comput.

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“… We took data on the rare gases and other VCs from Wilhelm and Battino,33 and from Hesse et al34 and data on a number of alkane solutes from Castells et al35 most of the data on hexadecane for VCs was from Abraham et al18 and on dodecane from Abraham and Acree 36. Sahgal et al37 report that K s for ethene in heptane is 3.35, Thomas et al38, 39 give data on dichloromethane, trichloromethane, and 1,2‐dichloroethane in several solvents, and Sagert and Lau40 report data on 2‐methylpropan‐1‐ol and t‐butanol. del Rio et al41 and Fukuchi et al42 report data on ethers.…”

Section: Methodsmentioning

confidence: 99%

Identification of novel micrornas in Xenopus laevis metaphase ii arrested eggs

Ambady

Dominko

2012

Genesis

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Using a combination of deep sequencing and bioinformatics approach, we for the first time identify miRNAs and their relative abundance in mature, metaphase II arrested eggs in X. laevis. We characterize 115 miRNAs that have been described either in X. tropicalis (85), X. laevis (9) or other vertebrate species (21) that also map to known Xenopus pre-miRNAs and to the X. tropicalis genome. Additionally, 72 new X. laevis putative candidate miRNAs are identified based on mapping to X. tropicalis genome within regions that have the propensity to form hairpin loops. These data expand on the availability of genetic information in X. laevis and identifies target miRNAs for future functional studies.

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“…There is no mention of phase separation for this system, and the experimental vapor pressure data does not show phase separation.h. Sagert and Lau[28] measured the infinite dilution activity coefficient of tert-butanol dissolved in octane at 293.15 K. The published value of c ¼ 3:03 is much too low to suggest phase separation in this binary system. i.…”

mentioning

confidence: 99%

Comments concerning “(liquid+liquid) phase behavior for systems containing (aromatic+TBA+methylcyclohexane)”

Acree

2005

The Journal of Chemical Thermodynamics

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Limiting activity coefficients for butyl alcohols in water, n-octane, and carbon tetrachloride

Cited by 22 publications

References 5 publications

Reparametrization of Protein Force Field Nonbonded Interactions Guided by Osmotic Coefficient Measurements from Molecular Dynamics Simulations

Reparametrization of Protein Force Field Nonbonded Interactions Guided by Osmotic Coefficient Measurements from Molecular Dynamics Simulations

Identification of novel micrornas in Xenopus laevis metaphase ii arrested eggs

Comments concerning “(liquid+liquid) phase behavior for systems containing (aromatic+TBA+methylcyclohexane)”

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