Isopropyl Alcohol–Water System: Density-Composition Data and Pycnometric Technique

Langdon, W. M.; Keyes, D. B.

doi:10.1021/ie50400a016

Cited by 15 publications

(8 citation statements)

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“… 28 For small boxes without protein, we compared our simulations of IPA OPLS +H 2 O to experiments by Langdon and Keyes that determined the density for IPA+H 2 O systems at different temperatures. 36 We found that our mixed box of IPA OPLS +H 2 O reproduced the experimental density at 308 K (0.830g/mL) to within 0.06%. Our ability to replicate this fundamental data confirmed the use of good parameters for our IPA+H 2 O systems.…”

Section: Results and Discussionsupporting

confidence: 59%

Parameter Choice Matters: Validating Probe Parameters for Use in Mixed-Solvent Simulations

Lexa

Goh

Carlson

2014

J. Chem. Inf. Model.

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Probe mapping is a common approach for identifying potential binding sites in structure-based drug design; however, it typically relies on energy minimizations of probes in the gas phase and a static protein structure. The mixed-solvent molecular dynamics (MixMD) approach was recently developed to account for full protein flexibility and solvation effects in hot-spot mapping. Our first study used only acetonitrile as a probe, and here, we have augmented the set of functional group probes through careful testing and parameter validation. A diverse range of probes are needed in order to map complex binding interactions. A small variation in probe parameters can adversely effect mixed-solvent behavior, which we highlight with isopropanol. We tested 11 solvents to identify six with appropriate behavior in TIP3P water to use as organic probes in the MixMD method. In addition to acetonitrile and isopropanol, we have identified acetone, N-methylacetamide, imidazole, and pyrimidine. These probe solvents will enable MixMD studies to recover hydrogen-bonding sites, hydrophobic pockets, protein–protein interactions, and aromatic hotspots. Also, we show that ternary-solvent systems can be incorporated within a single simulation. Importantly, these binary and ternary solvents do not require artificial repulsion terms like other methods. Within merely 5 ns, layered solvent boxes become evenly mixed for soluble probes. We used radial distribution functions to evaluate solvent behavior, determine adequate mixing, and confirm the absence of phase separation. We recommend that radial distribution functions should be used to assess adequate sampling in all mixed-solvent techniques rather than the current practice of examining the solvent ratios at the edges of the solvent box.

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Section: Results and Discussionsupporting

confidence: 59%

Parameter Choice Matters: Validating Probe Parameters for Use in Mixed-Solvent Simulations

Lexa

Goh

Carlson

2014

J. Chem. Inf. Model.

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“…На эффективность тарелки может оказывать влияние множество факторов, включая конструктивные факторы ( тип и размеры тарелки, размер отверстий, высота переливной стенки), рабочие условия ( скорости жидкости и пара) и характеристики смеси на тарелке. Факторы, которые получили внимание у исследователей [19][20][21], включали в себя: высоту переливной перегородки, размер отверстий на тарелке, смешивание жидкости, унос жидкости, режимы течения потоков, флегмовое число, состав и поверхностное натяжение компонентов смеси.…”

Section: факторы влияющие на эффективностьunclassified

“…Лэнгдона и Д.Б. Кииса [19], изучали влияние концентрации на эффективность тарелок различных типов и конфигураций колонны. Исследование У.М.…”

Section: размер отверстий на тарелке и высота переливной перегородкиunclassified

“…Лэнгдона и Д.Б. Кииса [19] показало сильные колебания в эффективности по Мерфи при использовании смеси изопропиловый спирт/вода. Дж.…”

Section: размер отверстий на тарелке и высота переливной перегородкиunclassified

“…Лэнгдон и Д.Б. Киис [19], используя смесь изопропанол/вода в колонне с четырьмя колпачковыми тарелками, также наблюдали это изменение эффективности по Мерфи в зависимости от состава. Также наблюдалось сильное снижение эффективности в зависимости концентрации, поскольку азеотроп образовывался с обеих сторон.…”

Section: размер отверстий на тарелке и высота переливной перегородкиunclassified

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Criteria of Efficiency Estimation of Rectification Columns

Polyanskiy¹,

Blinichev²,

Chagin³

2018

IVUZKKT

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This article deals with the efficiency of rectification columns which is often measured by the value of tray efficiency or single height of packing. The analysis of the factors influencing the efficiency of the rectification process was provided. This article shows that the commonly used Murphree efficiency factor in most cases estimates the efficiency trays and packing of the rectification process with a large error.

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Perforated plate efficiency‐effect of design and operating variables

et al. 1958

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Experimental plate efficiency and pressure drop data were obtained on the n-octanetoluene system in a 5 plate, 6 in. diam. column at atmospheric pressure. Hole sizes of 1/16, 1/8, and 3/16 in.; 5.68 and 12.5% free areas; xeir heights of 1, 2, and 3 in.; and plate spacings of 6, 12, 18, and 24 in. were studied. Reflux ratios of one, two, four, five, ten, and total were utilized to determine the effect on efficiency.It was found that hole diameter, free area, plate spacing, and a wide range of reflux ratio had relatively small effect on efficiency and pressure drop; however weir height and lower reflux showed relatively larger effects on both variables.Efficiencies and pressure drops were lower than those predicted from published correlations particularly at low flow rates.Mechanical design features of the plates and column and vapor and liquid rates are important variables in establishing distillation column performance. Efficiency correlations in the literature (9, 12) include the effects of some physical properties but in general do not include the effects of design features and vapor and liquid rates. Gerster and co-workers (4, ii, 6, 7 ) have related gas film and liquid film efficiencies in terms of liquid retention in the froth on both bubble cap and perforated fractionating plates. The systems studied involved water, water vapor, air, and water, oxygen, and air. The plate diameters were 13 in. and 13 ft. Experimental data on the effects of design and operating variables by using single systems of constant physical properties are needed before techniques of general applicability for estimating plate efficiency can be developed. The effect of design and operating variables on efficiency undoubtedly depends to some extent on system physical properties. Extensive data on a single system can serve to establish the relative importance of the variables and can serve as a basis from which to evaluate the results of less extensive work on other systems.This investigation covers wide ranges of most of the important design and operating variables on the system n-octane-toluene. Results of an earlier part of this program where column diameters of 1.02, 1.83, and 3 in. were used have been reported (17, 18). This investigation was carried out in a 6 in. diam. column and encompassed the variables, reflux ratio, and plate spacing which were not studied previously. Data of the effect of weir height were obtained in the range of usual commercial practice, and additional tests on the effects of hole size and free area were carried out.As a matter of interest the effect of composition on efficiency data previously reported (17) was recalculated after carefully resmoothing the relative volatility data of Berg and Popovac (1). The trend showing increasing efficiency with increasing toluene concentration as previously reported was substantiated at low toluene concentrations. However the change in efficiency seems to be less than previously reported, and efficiency seems to be essentially independent of composition in the midrange ...

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Isopropyl Alcohol–Water System: Density-Composition Data and Pycnometric Technique

Cited by 15 publications

References 0 publications

Parameter Choice Matters: Validating Probe Parameters for Use in Mixed-Solvent Simulations

Parameter Choice Matters: Validating Probe Parameters for Use in Mixed-Solvent Simulations

Criteria of Efficiency Estimation of Rectification Columns

Perforated plate efficiency‐effect of design and operating variables

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