Dielectric properties of binary mixtures of ethylene glycol monophenyl ether and methanol

NASA Astrophysics Data System (ADS)

Vaghela, K. C.; Vankar, H. P.; Trivedi, C. M.; Rana, V. A.

2017-05-01

Static permittivity (ɛ0) and permittivity at optical frequency (ɛ∞) of ethylene glycol monophenyl ether (EGMPE), methanol (MeOH) and their binary mixtures of varying concentrations have been measured at room temperature (T=299.15 K). The investigation showed a systematic change in permittivity with change in concentration of MeOH in binary mixture system. Measured data have been used to calculate the various dielectric parameters such as E E excess static permittivity (ɛ0E), excess permittivity at optical frequency (ɛ∞E) and Bruggeman factor (fB). Determined parameters provided some information about the molecular interaction among the molecular species of the binary mixtures.

Effect of CMC addition on steady and dynamic shear rheological properties of binary systems of xanthan gum and guar gum.

PubMed

Bak, J H; Yoo, B

2018-04-12

The effect of CMC on the steady and dynamic shear rheological properties of binary mixtures of XG and GG was examined at different mixing ratios. All XG-GG-CMC ternary mixtures had high shear-thinning behavior and the n value of the sample with 5% CMC was the smallest compared with those of other samples. A marked increase in K and η a,50 values was observed for ternary mixtures at a lower content (5%) of CMC, indicating that the synergistic interactions of the XG-GG binary mixture were affected by the content of CMC. The effect of temperature on the η a,50 was well described by the Arrhenius equation for all samples. The activation energy values of all ternary gum mixtures are higher than that of binary gum mixture, and these values also decreased with an increase in CMC content from 5 to 15%. The dynamic moduli of ternary gum mixtures decreased with an increase in CMC content. The tan δ value of the ternary gum mixture with 5% CMC was much lower than those of other ternary mixtures. In general, these results suggest that the flow and dynamic shear rheological properties of XG-GG binary mixtures are strongly influenced by a small addition of CMC. Copyright © 2018. Published by Elsevier B.V.

Study of intermolecular interactions in binary mixtures of ethanol in methanol

NASA Astrophysics Data System (ADS)

Maharolkar, Aruna P.; Khirade, P. W.; Murugkar, A. G.

2016-05-01

Present paper deals with study of physicochemical properties like viscosity, density and refractive index for the binary mixtures of ethanol and methanol over the entire concentration range were measured at 298.15 K. The experimental data further used to determine the excess properties viz. excess molar volume, excess viscosity, excess molar refraction. The values of excess properties further fitted with Redlich-Kister (R-K Fit) equation to calculate the binary coefficients and standard deviation. The resulting excess parameters are used to indicate the presence of intermolecular interactions and strength of intermolecular interactions between the molecules in the binary mixtures. Excess parameters indicate structure making factor in the mixture predominates in the system.

Densities, Excess Molar Volumes, Viscosities, and Refractive Indices of Binary Mixtures of n-Butyl Acetate with 1-Chloroalkanes (C4-C8) at 298.15 K

NASA Astrophysics Data System (ADS)

Iloukhani, H.; Khanlarzadeh, K.; Rakhshi, M.

2011-03-01

Densities, viscosities, and refractive indices of binary mixtures of n-butyl acetate (1) +1-chlorobutane (2), +1-chloropentane (2), +1-chlorohexane (2), +1-chloroheptane (2), and +1-chlorooctane (2) were measured at 298.15 K for the liquid region and at ambient pressure for the whole composition range. The excess molar volumes V E were calculated from experimental densities. McAllister's three-body interaction, and Hind and Grunberg-Nissan models are used for correlating the viscosity of binary mixtures. The experimental data of binaries are analyzed to discuss the nature and strength of intermolecular interactions in these mixtures.

Individual and binary toxicity of anatase and rutile nanoparticles towards Ceriodaphnia dubia.

PubMed

Iswarya, V; Bhuvaneshwari, M; Chandrasekaran, N; Mukherjee, Amitava

2016-09-01

Increasing usage of engineered nanoparticles, especially Titanium dioxide (TiO2) in various commercial products has necessitated their toxicity evaluation and risk assessment, especially in the aquatic ecosystem. In the present study, a comprehensive toxicity assessment of anatase and rutile NPs (individual as well as a binary mixture) has been carried out in a freshwater matrix on Ceriodaphnia dubia under different irradiation conditions viz., visible and UV-A. Anatase and rutile NPs produced an LC50 of about 37.04 and 48mg/L, respectively, under visible irradiation. However, lesser LC50 values of about 22.56 (anatase) and 23.76 (rutile) mg/L were noted under UV-A irradiation. A toxic unit (TU) approach was followed to determine the concentrations of binary mixtures of anatase and rutile. The binary mixture resulted in an antagonistic and additive effect under visible and UV-A irradiation, respectively. Among the two different modeling approaches used in the study, Marking-Dawson model was noted to be a more appropriate model than Abbott model for the toxicity evaluation of binary mixtures. The agglomeration of NPs played a significant role in the induction of antagonistic and additive effects by the mixture based on the irradiation applied. TEM and zeta potential analysis confirmed the surface interactions between anatase and rutile NPs in the mixture. Maximum uptake was noticed at 0.25 total TU of the binary mixture under visible irradiation and 1 TU of anatase NPs for UV-A irradiation. Individual NPs showed highest uptake under UV-A than visible irradiation. In contrast, binary mixture showed a difference in the uptake pattern based on the type of irradiation exposed. Copyright © 2016 Elsevier B.V. All rights reserved.

A study of the kinetics and isotherms for Cr(VI) adsorption in a binary mixture of Cr(VI)-Ni(II) using hierarchical porous carbon obtained from pig bone.

PubMed

Li, Chengxian; Huang, Zhe; Huang, Bicheng; Liu, Changfeng; Li, Chengming; Huang, Yaqin

2014-01-01

Cr(VI) adsorption in a binary mixture Cr(VI)-Ni(II) using the hierarchical porous carbon prepared from pig bone (HPC) was investigated. The various factors affecting adsorption of Cr(VI) ions from aqueous solutions such as initial concentration, pH, temperature and contact time were analyzed. The results showed excellent efficiency of Cr(VI) adsorption by HPC. The kinetics and isotherms for Cr(VI) adsorption from a binary mixture Cr(VI)-Ni(II) by HPC were studied. The adsorption equilibrium described by the Langmuir isotherm model is better than that described by the Freundlich isotherm model for the binary mixture in this study. The maximum adsorption capacity was reliably found to be as high as 192.68 mg/g in the binary mixture at pH 2. On fitting the experimental data to both pseudo-first- and second-order equations, the regression analysis of the second-order equation gave a better R² value.

Probing Intermolecular Interactions in Binary Liquid Mixtures Using Femtosecond Laser-Induced Self-Defocusing.

PubMed

Maurya, Sandeep Kumar; Das, Dhiman; Goswami, Debabrata

2016-06-13

Photo-thermal behavior of binary liquid mixtures has been studied by high repetition rate (HRR) Z-scan technique with femtosecond laser pulses. Changes in the peak-valley difference in transmittance (ΔT P-V ) for closed aperture Z-scan experiments are indicative of thermal effects induced by HRR femtosecond laser pulses. We show such indicative results can have a far-reaching impact on molecular properties and intermolecular interactions in binary liquid mixtures. Spectroscopic parameters derived from this experimental technique show that the combined effect of physical and molecular properties of the constituent binary liquids can be related to the components of the binary liquid. © The Author(s) 2016.

Self-diffusion Coefficient and Structure of Binary n-Alkane Mixtures at the Liquid-Vapor Interfaces.

PubMed

Chilukoti, Hari Krishna; Kikugawa, Gota; Ohara, Taku

2015-10-15

The self-diffusion coefficient and molecular-scale structure of several binary n-alkane liquid mixtures in the liquid-vapor interface regions have been examined using molecular dynamics simulations. It was observed that in hexane-tetracosane mixture hexane molecules are accumulated in the liquid-vapor interface region and the accumulation intensity decreases with increase in a molar fraction of hexane in the examined range. Molecular alignment and configuration in the interface region of the liquid mixture change with a molar fraction of hexane. The self-diffusion coefficient in the direction parallel to the interface of both tetracosane and hexane in their binary mixture increases in the interface region. It was found that the self-diffusion coefficient of both tetracosane and hexane in their binary mixture is considerably higher in the vapor side of the interface region as the molar fraction of hexane goes lower, which is mostly due to the increase in local free volume caused by the local structure of the liquid in the interface region.

Reducing Dangerous Effects of Unsymmetrical Dimethyl Hydrazine as a Liquid Propellant by Addition of Hydroxyethylhydrazine, Part II, Performance with Several Oxidizers

NASA Astrophysics Data System (ADS)

Keshavarz, Mohammad Hossein; Ramadan, Alireza; Mousaviazar, Ali; Zali, Abbas; Shokrollahi, Arash

2011-07-01

This work continues the study of suitable binary liquid mixtures of unsymmetrical dimethylhydrazine (UDMH) and hydroxyethylhydrazine (HEH) to reduce the harmful effects of pure UDMH. The synthesized HEH was mixed with UDMH up to 40 wt% of HEH to study the performance and properties of binary liquid mixtures of UDMH/HEH. The existence of strong hydrogen bonding between HEH and UDMH provides low-volatile mixtures of these hydrazine derivatives. The addition of HEH significantly reduces the vapor pressure of UDMH, thus reducing the known UDMH health risk to inhalation exposure. Specific impulse was used to study performance of binary mixture UDMH/HEH with respect to pure UDMH. A binary mixture of UDMH/HEH reacts spontaneously in contact with nitrogen tetroxide, red fuming nitric acid (RFNA), and inhibited red fuming nitric acid (IRFNA).

The ‘ideal selectivity’ vs ‘true selectivity’ for permeation of gas mixture in nanoporous membranes

NASA Astrophysics Data System (ADS)

He, Zhou; Wang, Kean

2018-03-01

In this study, we proposed and validated a novel and non-destructive experimental technology for measuring the permeation of binary gas mixture in nanoporous membranes. The traditional time lag rig was modified to examine the permeation characteristics of each gas component as well as that of the binary gas mixtures. The difference in boiling points of each species were explored. Binary gas mixtures of CO2/He were permeated through the nanoporous carbon molecular sieve membrane (CMSM). The results showed that, due to the strong interaction among different molecules and with the porous network of the membrane, the measured perm-selectivity or ‘true selectivity’ of a binary mixture can significantly deviate from the ‘ideal selectivity’ calculated form the permeation flux of each pure species, and this deviation is a complicated function of the molecular properties and operation conditions.

Using Delaunay triangulation and Voronoi tessellation to predict the toxicities of binary mixtures containing hormetic compound

NASA Astrophysics Data System (ADS)

Qu, Rui; Liu, Shu-Shen; Zheng, Qiao-Feng; Li, Tong

2017-03-01

Concentration addition (CA) was proposed as a reasonable default approach for the ecological risk assessment of chemical mixtures. However, CA cannot predict the toxicity of mixture at some effect zones if not all components have definite effective concentrations at the given effect, such as some compounds induce hormesis. In this paper, we developed a new method for the toxicity prediction of various types of binary mixtures, an interpolation method based on the Delaunay triangulation (DT) and Voronoi tessellation (VT) as well as the training set of direct equipartition ray design (EquRay) mixtures, simply IDVequ. At first, the EquRay was employed to design the basic concentration compositions of five binary mixture rays. The toxic effects of single components and mixture rays at different times and various concentrations were determined by the time-dependent microplate toxicity analysis. Secondly, the concentration-toxicity data of the pure components and various mixture rays were acted as a training set. The DT triangles and VT polygons were constructed by various vertices of concentrations in the training set. The toxicities of unknown mixtures were predicted by the linear interpolation and natural neighbor interpolation of vertices. The IDVequ successfully predicted the toxicities of various types of binary mixtures.

Thermodynamics and structural transition of binary atomic Bose-Fermi mixtures in box or harmonic potentials: A path-integral study

NASA Astrophysics Data System (ADS)

Kim, Tom; Chien, Chih-Chun

2018-03-01

Experimental realizations of a variety of atomic binary Bose-Fermi mixtures have brought opportunities for studying composite quantum systems with different spin statistics. The binary atomic mixtures can exhibit a structural transition from a mixture into phase separation as the boson-fermion interaction increases. By using a path-integral formalism to evaluate the grand partition function and the thermodynamic grand potential, we obtain the effective potential of binary Bose-Fermi mixtures. Thermodynamic quantities in a broad range of temperatures and interactions are also derived. The structural transition can be identified as a loop of the effective potential curve, and the volume fraction of phase separation can be determined by the lever rule. For 6Li-7Li and 6Li-41K mixtures, we present the phase diagrams of the mixtures in a box potential at zero and finite temperatures. Due to the flexible densities of atomic gases, the construction of phase separation is more complicated when compared to conventional liquid or solid mixtures where the individual densities are fixed. For harmonically trapped mixtures, we use the local density approximation to map out the finite-temperature density profiles and present typical trap structures, including the mixture, partially separated phases, and fully separated phases.

Using Delaunay triangulation and Voronoi tessellation to predict the toxicities of binary mixtures containing hormetic compound

PubMed Central

Qu, Rui; Liu, Shu-Shen; Zheng, Qiao-Feng; Li, Tong

2017-01-01

Concentration addition (CA) was proposed as a reasonable default approach for the ecological risk assessment of chemical mixtures. However, CA cannot predict the toxicity of mixture at some effect zones if not all components have definite effective concentrations at the given effect, such as some compounds induce hormesis. In this paper, we developed a new method for the toxicity prediction of various types of binary mixtures, an interpolation method based on the Delaunay triangulation (DT) and Voronoi tessellation (VT) as well as the training set of direct equipartition ray design (EquRay) mixtures, simply IDVequ. At first, the EquRay was employed to design the basic concentration compositions of five binary mixture rays. The toxic effects of single components and mixture rays at different times and various concentrations were determined by the time-dependent microplate toxicity analysis. Secondly, the concentration-toxicity data of the pure components and various mixture rays were acted as a training set. The DT triangles and VT polygons were constructed by various vertices of concentrations in the training set. The toxicities of unknown mixtures were predicted by the linear interpolation and natural neighbor interpolation of vertices. The IDVequ successfully predicted the toxicities of various types of binary mixtures. PMID:28287626

Kinetically driven self-assembly of a binary solute mixture with controlled phase separation via electro-hydrodynamic flow of corona discharge.

PubMed

Jung, Hee Joon; Huh, June; Park, Cheolmin

2012-10-21

This feature article describes a new and facile process to fabricate a variety of thin films of non-volatile binary solute mixtures suitable for high performance organic electronic devices via electro-hydrodynamic flow of conventional corona discharge. Both Corona Discharge Coating (CDC) and a modified version of CDC, Scanning Corona Discharge Coating (SCDC), are based on utilizing directional electric flow, known as corona wind, of the charged uni-polar particles generated by corona discharge between a metallic needle and a bottom plate under a high electric field (5-10 kV cm(-1)). The electric flow rapidly spreads out the binary mixture solution on the bottom plate and subsequently forms a smooth and flat thin film in a large area within a few seconds. In the case of SCDC, the static movement of the bottom electrode on which a binary mixture solution is placed provides further control of thin film formation, giving rise to a film highly uniform over a large area. Interesting phase separation behaviors were observed including nanometer scale phase separation of a polymer-polymer binary mixture and vertical phase separation of a polymer-organic semiconductor mixture. Core-shell type phase separation of either polymer-polymer or polymer-colloidal nanoparticle binary mixtures was also developed with a periodically patterned microstructure when the relative location of the corona wind was controlled to a binary solution droplet on a substrate. We also demonstrate potential applications of thin functional films with controlled microstructures by corona coating to various organic electronic devices such as electroluminescent diodes, field effect transistors and non-volatile polymer memories.

Kinetically driven self-assembly of a binary solute mixture with controlled phase separation via electro-hydrodynamic flow of corona discharge

NASA Astrophysics Data System (ADS)

Jung, Hee Joon; Huh, June; Park, Cheolmin

2012-09-01

This feature article describes a new and facile process to fabricate a variety of thin films of non-volatile binary solute mixtures suitable for high performance organic electronic devices via electro-hydrodynamic flow of conventional corona discharge. Both Corona Discharge Coating (CDC) and a modified version of CDC, Scanning Corona Discharge Coating (SCDC), are based on utilizing directional electric flow, known as corona wind, of the charged uni-polar particles generated by corona discharge between a metallic needle and a bottom plate under a high electric field (5-10 kV cm-1). The electric flow rapidly spreads out the binary mixture solution on the bottom plate and subsequently forms a smooth and flat thin film in a large area within a few seconds. In the case of SCDC, the static movement of the bottom electrode on which a binary mixture solution is placed provides further control of thin film formation, giving rise to a film highly uniform over a large area. Interesting phase separation behaviors were observed including nanometer scale phase separation of a polymer-polymer binary mixture and vertical phase separation of a polymer-organic semiconductor mixture. Core-shell type phase separation of either polymer-polymer or polymer-colloidal nanoparticle binary mixtures was also developed with a periodically patterned microstructure when the relative location of the corona wind was controlled to a binary solution droplet on a substrate. We also demonstrate potential applications of thin functional films with controlled microstructures by corona coating to various organic electronic devices such as electroluminescent diodes, field effect transistors and non-volatile polymer memories.

Process for forming shaped group III-V semiconductor nanocrystals, and product formed using process

DOEpatents

Alivisatos, A. Paul; Peng, Xiaogang; Manna, Liberato

2001-01-01

A process for the formation of shaped Group III-V semiconductor nanocrystals comprises contacting the semiconductor nanocrystal precursors with a liquid media comprising a binary mixture of phosphorus-containing organic surfactants capable of promoting the growth of either spherical semiconductor nanocrystals or rod-like semiconductor nanocrystals, whereby the shape of the semiconductor nanocrystals formed in said binary mixture of surfactants is controlled by adjusting the ratio of the surfactants in the binary mixture.

Process for forming shaped group II-VI semiconductor nanocrystals, and product formed using process

DOEpatents

Alivisatos, A. Paul; Peng, Xiaogang; Manna, Liberato

2001-01-01

A process for the formation of shaped Group II-VI semiconductor nanocrystals comprises contacting the semiconductor nanocrystal precursors with a liquid media comprising a binary mixture of phosphorus-containing organic surfactants capable of promoting the growth of either spherical semiconductor nanocrystals or rod-like semiconductor nanocrystals, whereby the shape of the semiconductor nanocrystals formed in said binary mixture of surfactants is controlled by adjusting the ratio of the surfactants in the binary mixture.

Generation of two-dimensional binary mixtures in complex plasmas

NASA Astrophysics Data System (ADS)

Wieben, Frank; Block, Dietmar

2016-10-01

Complex plasmas are an excellent model system for strong coupling phenomena. Under certain conditions the dust particles immersed into the plasma form crystals which can be analyzed in terms of structure and dynamics. Previous experiments focussed mostly on monodisperse particle systems whereas dusty plasmas in nature and technology are polydisperse. Thus, a first and important step towards experiments in polydisperse systems are binary mixtures. Recent experiments on binary mixtures under microgravity conditions observed a phase separation of particle species with different radii even for small size disparities. This contradicts several numerical studies of 2D binary mixtures. Therefore, dedicated experiments are required to gain more insight into the physics of polydisperse systems. In this contribution first ground based experiments on two-dimensional binary mixtures are presented. Particular attention is paid to the requirements for the generation of such systems which involve the consideration of the temporal evolution of the particle properties. Furthermore, the structure of these two-component crystals is analyzed and compared to simulations. This work was supported by the Deutsche Forschungsgemeinschaft DFG in the framework of the SFB TR24 Greifswald Kiel, Project A3b.

Assessment of combined antiandrogenic effects of binary parabens mixtures in a yeast-based reporter assay.

PubMed

Ma, Dehua; Chen, Lujun; Zhu, Xiaobiao; Li, Feifei; Liu, Cong; Liu, Rui

2014-05-01

To date, toxicological studies of endocrine disrupting chemicals (EDCs) have typically focused on single chemical exposures and associated effects. However, exposure to EDCs mixtures in the environment is common. Antiandrogens represent a group of EDCs, which draw increasing attention due to their resultant demasculinization and sexual disruption of aquatic organisms. Although there are a number of in vivo and in vitro studies investigating the combined effects of antiandrogen mixtures, these studies are mainly on selected model compounds such as flutamide, procymidone, and vinclozolin. The aim of the present study is to investigate the combined antiandrogenic effects of parabens, which are widely used antiandrogens in industrial and domestic commodities. A yeast-based human androgen receptor (hAR) assay (YAS) was applied to assess the antiandrogenic activities of n-propylparaben (nPrP), iso-propylparaben (iPrP), methylparaben (MeP), and 4-n-pentylphenol (PeP), as well as the binary mixtures of nPrP with each of the other three antiandrogens. All of the four compounds could exhibit antiandrogenic activity via the hAR. A linear interaction model was applied to quantitatively analyze the interaction between nPrP and each of the other three antiandrogens. The isoboles method was modified to show the variation of combined effects as the concentrations of mixed antiandrogens were changed. Graphs were constructed to show isoeffective curves of three binary mixtures based on the fitted linear interaction model and to evaluate the interaction of the mixed antiandrogens (synergism or antagonism). The combined effect of equimolar combinations of the three mixtures was also considered with the nonlinear isoboles method. The main effect parameters and interaction effect parameters in the linear interaction models of the three mixtures were different from zero. The results showed that any two antiandrogens in their binary mixtures tended to exert equal antiandrogenic activity in the linear concentration ranges. The antiandrogenicity of the binary mixture and the concentration of nPrP were fitted to a sigmoidal model if the concentrations of the other antiandrogens (iPrP, MeP, and PeP) in the mixture were lower than the AR saturation concentrations. Some concave isoboles above the additivity line appeared in all the three mixtures. There were some synergistic effects of the binary mixture of nPrP and MeP at low concentrations in the linear concentration ranges. Interesting, when the antiandrogens concentrations approached the saturation, the interaction between chemicals were antagonistic for all the three mixtures tested. When the toxicity of the three mixtures was assessed using nonlinear isoboles, only antagonism was observed for equimolar combinations of nPrP and iPrP as the concentrations were increased from the no-observed-effect-concentration (NOEC) to effective concentration of 80%. In addition, the interactions were changed from synergistic to antagonistic as effective concentrations were increased in the equimolar combinations of nPrP and MeP, as well as nPrP and PeP. The combined effects of three binary antiandrogens mixtures in the linear ranges were successfully evaluated by curve fitting and isoboles. The combined effects of specific binary mixtures varied depending on the concentrations of the chemicals in the mixtures. At low concentrations in the linear concentration ranges, there was synergistic interaction existing in the binary mixture of nPrP and MeP. The interaction tended to be antagonistic as the antiandrogens approached saturation concentrations in mixtures of nPrP with each of the other three antiandrogens. The synergistic interaction was also found in the equimolar combinations of nPrP and MeP, as well as nPrP and PeP, at low concentrations with another method of nonlinear isoboles. The mixture activities of binary antiandrogens had a tendency towards antagonism at high concentrations and synergism at low concentrations.

Forage production of grass-legume binary mixtures on Intermountain Western USA irrigated pastures

USDA-ARS?s Scientific Manuscript database

A well-managed irrigated pasture is optimized for forage production with the use of N fertilizer which incurs extra expense. The objective was to determine which binary grass-legume mixture and mixture planting ratio of tall fescue (Festuca arundinacea Schreb.) (TF), meadow brome (Bromus bieberstei...

Relaxation dynamics in a binary hard-ellipse liquid.

PubMed

Xu, Wen-Sheng; Sun, Zhao-Yan; An, Li-Jia

2015-01-21

Structural relaxation in binary hard spherical particles has been shown recently to exhibit a wealth of remarkable features when size disparity or mixture composition is varied. In this paper, we test whether or not similar dynamical phenomena occur in glassy systems composed of binary hard ellipses. We demonstrate via event-driven molecular dynamics simulation that a binary hard-ellipse mixture with an aspect ratio of two and moderate size disparity displays characteristic glassy dynamics upon increasing density in both the translational and the rotational degrees of freedom. The rotational glass transition density is found to be close to the translational one for the binary mixtures investigated. More importantly, we assess the influence of size disparity and mixture composition on the relaxation dynamics. We find that an increase of size disparity leads, both translationally and rotationally, to a speed up of the long-time dynamics in the supercooled regime so that both the translational and the rotational glass transition shift to higher densities. By increasing the number concentration of the small particles, the time evolution of both translational and rotational relaxation dynamics at high densities displays two qualitatively different scenarios, i.e., both the initial and the final part of the structural relaxation slow down for small size disparity, while the short-time dynamics still slows down but the final decay speeds up in the binary mixture with large size disparity. These findings are reminiscent of those observed in binary hard spherical particles. Therefore, our results suggest a universal mechanism for the influence of size disparity and mixture composition on the structural relaxation in both isotropic and anisotropic particle systems.

Research on odor interaction between aldehyde compounds via a partial differential equation (PDE) model.

PubMed

Yan, Luchun; Liu, Jiemin; Qu, Chen; Gu, Xingye; Zhao, Xia

2015-01-28

In order to explore the odor interaction of binary odor mixtures, a series of odor intensity evaluation tests were performed using both individual components and binary mixtures of aldehydes. Based on the linear relation between the logarithm of odor activity value and odor intensity of individual substances, the relationship between concentrations of individual constituents and their joint odor intensity was investigated by employing a partial differential equation (PDE) model. The obtained results showed that the binary odor interaction was mainly influenced by the mixing ratio of two constituents, but not the concentration level of an odor sample. Besides, an extended PDE model was also proposed on the basis of the above experiments. Through a series of odor intensity matching tests for several different binary odor mixtures, the extended PDE model was proved effective at odor intensity prediction. Furthermore, odorants of the same chemical group and similar odor type exhibited similar characteristics in the binary odor interaction. The overall results suggested that the PDE model is a more interpretable way of demonstrating the odor interactions of binary odor mixtures.

Intermolecular forces in acetonitrile + ethanol binary liquid mixtures

NASA Astrophysics Data System (ADS)

Elangovan, A.; Shanmugam, R.; Arivazhagan, G.; Mahendraprabu, A.; Karthick, N. K.

2015-10-01

FTIR spectral measurements have been carried out on the binary mixtures of acetonitrile with ethanol at 1:0 (acetonitrile:ethanol), 1:1, 1:2, 1:3 and 0:1 at room temperature. DFT and isosurface calculations have been performed. The acetonitrile + ethanol binary mixtures consist of 1:1, 1:2, 1:3 and 1:4 complexes formed through both the red and blue shifting H-bonds. Inter as well as intra molecular forces are found to exist in 1:3 and 1:4 complexes.

Spectroscopic and DFT study of solvent effects on the electronic absorption spectra of sulfamethoxazole in neat and binary solvent mixtures

NASA Astrophysics Data System (ADS)

Almandoz, M. C.; Sancho, M. I.; Blanco, S. E.

2014-01-01

The solvatochromic behavior of sulfamethoxazole (SMX) was investigated using UV-vis spectroscopy and DFT methods in neat and binary solvent mixtures. The spectral shifts of this solute were correlated with the Kamlet and Taft parameters (α, β and π*). Multiple lineal regression analysis indicates that both specific hydrogen-bond interaction and non specific dipolar interaction play an important role in the position of the absorption maxima in neat solvents. The simulated absorption spectra using TD-DFT methods were in good agreement with the experimental ones. Binary mixtures consist of cyclohexane (Cy)-ethanol (EtOH), acetonitrile (ACN)-dimethylsulfoxide (DMSO), ACN-dimethylformamide (DMF), and aqueous mixtures containing as co-solvents DMSO, ACN, EtOH and MeOH. Index of preferential solvation was calculated as a function of solvent composition and non-ideal characteristics are observed in all binary mixtures. In ACN-DMSO and ACN-DMF mixtures, the results show that the solvents with higher polarity and hydrogen bond donor ability interact preferentially with the solute. In binary mixtures containing water, the SMX molecules are solvated by the organic co-solvent (DMSO or EtOH) over the whole composition range. Synergistic effect is observed in the case of ACN-H2O and MeOH-H2O, indicating that at certain concentrations solvents interact to form association complexes, which should be more polar than the individual solvents of the mixture.

Thermodiffusion, molecular diffusion and Soret coefficient of binary and ternary mixtures of n-hexane, n-dodecane and toluene.

PubMed

Alonso de Mezquia, David; Wang, Zilin; Lapeira, Estela; Klein, Michael; Wiegand, Simone; Mounir Bou-Ali, M

2014-11-01

In this study, the thermodiffusion, molecular diffusion, and Soret coefficients of 12 binary mixtures composed of toluene, n-hexane and n-dodecane in the whole range of concentrations at atmospheric pressure and temperatures of 298.15 K and 308.15 K have been determined. The experimental measurements have been carried out using the Thermogravitational Column, the Sliding Symmetric Tubes and the Thermal Diffusion Forced Rayleigh Scattering techniques. The results obtained using the different techniques show a maximum deviation of 9% for the thermodiffusion coefficient, 8% for the molecular diffusion coefficient and 2% for the Soret coefficient. For the first time we report a decrease of the thermodiffusion coefficient with increasing ratio of the thermal expansion coefficient and viscosity for a binary mixture of an organic ring compound with a short n-alkane. This observation is discussed in terms of interactions between the different components. Additionally, the thermogravitational technique has been used to measure the thermodiffusion coefficients of four ternary mixtures consisting of toluene, n-hexane and n-dodecane at 298.15 K. In order to complete the study, the values obtained for the molecular diffusion coefficient in binary mixtures, and the thermodiffusion coefficient of binary and ternary mixtures have been compared with recently derived correlations.

Enzymatic synthesis of 6-O-glucosyl-poly(3-hydroxyalkanoate) in organic solvents and their binary mixture.

PubMed

Gumel, A M; Annuar, M S M; Heidelberg, T

2013-04-01

The effects of organic solvents and their binary mixture in the glucose functionalization of bacterial poly-3-hydroxyalkanoates catalyzed by Lecitase™ Ultra were studied. Equal volume binary mixture of DMSO and chloroform with moderate polarity was more effective for the enzyme catalyzed synthesis of the carbohydrate polymer at ≈38.2 (±0.8)% reactant conversion as compared to the mono-phasic and other binary solvents studied. The apparent reaction rate constant as a function of medium water activity (aw) was observed to increase with increasing solvent polarity, with optimum aw of 0.2, 0.4 and 0.7 (±0.1) observed in hydrophilic DMSO, binary mixture DMSO:isooctane and hydrophobic isooctane, respectively. Molecular sieve loading between 13 to 15gL(-1) (±0.2) and reaction temperature between 40 to 50°C were found optimal. Functionalized PHA polymer showed potential characteristics and biodegradability. Copyright © 2012 Elsevier B.V. All rights reserved.

Viscosity of nonelectrolyte liquid mixtures. III Binary mixtures of methyl methacrylate with hydrocarbons, haloalkanes, and alkylamines

NASA Astrophysics Data System (ADS)

Oswal, S. L.; Patel, B. M.; Shah, H. R.; Oswal, P.

1994-07-01

Measurements of the viscosity η and the density ϱ are reported for 14 binary mixtures of methyl methacrylate (MMA) with hydrocarbons, haloalkanes, and alkylamines at 303.15 K. The viscosity data have been correlated with equations of Grunberg and Nissan, of McAllister, and of Auslaender. Furthermore, excess viscosity Δ In η and excess Gibbs energy of activation ΔG* E of viscous flow have been calculated and have been used to predict molecular interactions occurring in present binary mixtures. The results show the existence of specific interactions in MMA + aromatic hydrocarbons, MMA + haloalkanes, and MMA + primary amines.

Headspace quantification of pure and aqueous solutions of binary mixtures of key volatile organic compounds in Swiss cheeses using selected ion flow tube mass spectrometry.

PubMed

Castada, Hardy Z; Wick, Cheryl; Harper, W James; Barringer, Sheryl

2015-01-15

Twelve volatile organic compounds (VOCs) have recently been identified as key compounds in Swiss cheese with split defects. It is important to know how these VOCs interact in binary mixtures and if their behavior changes with concentration in binary mixtures. Selected ion flow tube mass spectrometry (SIFT-MS) was used for the headspace analysis of VOCs commonly found in Swiss cheeses. Headspace (H/S) sampling and quantification checks using SIFT-MS and further linear regression analyses were carried out on twelve selected aqueous solutions of VOCs. Five binary mixtures of standard solutions of VOCs were also prepared and the H/S profile of each mixture was analyzed. A very good fit of linearity for the twelve VOCs (95% confidence level) confirms direct proportionality between the H/S and the aqueous concentration of the standard solutions. Henry's Law coefficients were calculated with a high degree of confidence. SIFT-MS analysis of five binary mixtures showed that the more polar compounds reduced the H/S concentration of the less polar compounds, while the addition of a less polar compound increased the H/S concentration of the more polar compound. In the binary experiment, it was shown that the behavior of a compound in the headspace can be significantly affected by the presence of another compound. Thus, the matrix effect plays a significant role in the behavior of molecules in a mixed solution. Copyright © 2014 John Wiley & Sons, Ltd.

Separation of Pr and Nd from La in chloride solution by extraction with a mixture of Cyanex 272 and Alamine 336

NASA Astrophysics Data System (ADS)

Liu, Yang; Jeon, Ho Seok; Lee, Man Seung

2015-09-01

The possibility of separation of Pr and Nd from La in a chloride leaching solution of monazite sand has been investigated by using a binary mixture of Cyanex 272 (bis(2,4,4-trimethylpentyl) phosphinic acid) and Alamine 336 (tri-octyl/decyl amine). The binary mixture showed synergism on the extraction of the three metals and led to an increase in the separation factor between Pr/Nd and La compared to Cyanex 272 alone. Although the addition of chloride ion into aqueous increased the extraction of the metals, this addition had negative effect on the separation of Nd/Pr and La. McCabe-Thiele diagrams for the extraction of Pr and Nd with the binary mixture were constructed. Stripping of metals from the loaded organic phase was achieved with 0.7 M HCl. The difference in the solvent extraction of the rare earth elements from chloride solution between the binary mixture and saponified extractants was also discussed.

Unravelling the Composition Dependent Anomalies of Pair Hydrophobicity in Water-Ethanol Binary Mixtures.

PubMed

Halder, Ritaban; Jana, Biman

2018-06-05

Aqueous binary mixtures have received immense attention in recent years because of their extensive application in several biological and industrial processes. Water-ethanol binary mixture serves as a unique system because it exhibits composition dependent alteration of dynamic and thermodynamic properties. Our present work demonstrates how different compositions of water-ethanol binary mixtures affect the pair hydrophobicity of different hydrophobes. Pair hydrophobicity is measured by the depth of the first minimum (contact minima) of potential of mean force (PMF) profile between two hydrophobes. The pair hydrophobicity is found to be increased with addition of ethanol to water up to mole fraction of 0.10 and decreased with further addition of ethanol. This observation is shown to be true for three different pairs of hydrophobes. Decomposition of PMF into enthalpic and entropic contribution indicates a switch from entropic to enthalpic stabilization of the contact minimum upon addition of ethanol to water. The gain in mixing enthalpy of the binary solvent system upon association of two hydrophobes is found to be the determining factor for the stabilization of contact minimum. Several static/dynamics quantities (average composition fluctuations, diffusion coefficients, fluctuations in total dipole moment, propensity of ethyl-ethyl association, etc) of the ethanol-water binary mixture also show irregularities around xEtOH =0.10-0.15. We have also discovered that the hydrogen bonding pattern of ethanol rather than water reveals a change in trend near the similar composition range. As the anomalous behaviour of the physical/dynamical properties along with the pair hydrophobicity in aqueous binary mixture of amphiphilic solutes is common phenomena, our results may provide a general viewpoint on these aspects.

MULTISUBSTRATE BIODEGRADATION KINETICS FOR BINARY AND COMPLEX MIXTURES OF POLYCYCLIC AROMATIC HYDROCARBONS

EPA Science Inventory

Biodegradation kinetics were studied for binary and complex mixtures of nine polycyclic aromatic hydrocarbons (PAHs): naphthalene, 1-methylnaphthalene, 2-methylnaphthalene, 2-ethylnaphthalene, phenanthrene, anthracene, pyrene, fluorene and fluoranthene. Discrepancies between the ...

Binary Mixtures of Particles with Different Diffusivities Demix.

PubMed

Weber, Simon N; Weber, Christoph A; Frey, Erwin

2016-02-05

The influence of size differences, shape, mass, and persistent motion on phase separation in binary mixtures has been intensively studied. Here we focus on the exclusive role of diffusivity differences in binary mixtures of equal-sized particles. We find an effective attraction between the less diffusive particles, which are essentially caged in the surrounding species with the higher diffusion constant. This effect leads to phase separation for systems above a critical size: A single close-packed cluster made up of the less diffusive species emerges. Experiments for testing our predictions are outlined.

Viscosities of nonelectrolyte liquid mixtures. II. Binary and quaternary systems of some n-alkanes

NASA Astrophysics Data System (ADS)

Wakefield, D. L.; Marsh, K. N.; Zwolinski, B. J.

1988-01-01

This paper is the second in a series of viscosity and density studies on multicomponent mixtures of n-alkanes from 303 to 338 K. Reported here are the results of binary mixtures of n-tetracosane + n-octane as well as quaternary mixtures of n-tetracosane + n-octane + n-decane + n-hexane at 318.16, 328.16, and 338.16 K. Viscosities were determined using a standard U-tube Ostwald viscometer, and densities were determined using a flask-type pycnometer. Empirical relations tested include the Grunberg and Nissan equation and the method of corresponding states. In addition, comparisons were made regarding the behavior of this quaternary system and homologous binary mixtures of n-hexadecane + n-octane and n-tetracosane + n-octane at the same temperatures.

ANALYSES OF THE INTERACTIONS WITHIN BINARY MIXTURES OF CARCINOGENIC PAHS USING MORPHOLOGICAL CELL TRANSFORMATION OF C3H10T1/2CL8 CELLS

EPA Science Inventory

ANALYSES OF THE INTERACTIONS WITHIN BINARY MIXTURES OF CARCINOGENIC PAHS USING MORPHOLOGICAL CELL TRANSFORMATION OF C3HIOT1/2 CL8 CELLS.

Studies of defined mixtures of carcinogenic polycyclic aromatic hydrocarbons (PAH) have identified three major categories of interacti...

Synergistic toxicity and physiological impact of imidacloprid alone and binary mixtures with seven representative pesticides on honey bee (Apis mellifera)

USDA-ARS?s Scientific Manuscript database

Imidacloprid is the most widely used insecticide in the world. In this study, we used spraying methods to simulate field exposures of bees to formulated imidacloprid (Advise® 2FL) alone and binary mixtures with seven pesticides from different classes. Synergistic toxicity was detected from mixtures ...

Chemical composition and binary mixture of human urinary stones using FT-Raman spectroscopy method.

PubMed

Selvaraju, R; Raja, A; Thiruppathi, G

2013-10-01

In the present study the human urinary stones were observed in their different chemical compositions of calcium oxalate monohydrate, calcium oxalate dihydrate, calcium phosphate, struvite (magnesium ammonium phosphate), uric acid, cystine, oxammite (ammonium oxalate monohydrate), natroxalate (sodium oxalate), glushinkite (magnesium oxalate dihydrate) and moolooite (copper oxalate) were analyzed using Fourier Transform-Raman (FT-Raman) spectroscopy. For the quantitative analysis, various human urinary stone samples are used for ratios calculation of binary mixtures compositions such as COM/COD, HAP/COD, HAP/COD, Uric acid/COM, uric acid/COD and uric acid/HAP. The calibration curve is used for further analysis of binary mixture of human urinary stones. For the binary mixture calculation the various intensities bands at 1462 cm(-1) (I(COM)), 1473 cm(-1) (I(COD)), 961 cm(-1) (I(HAP)) and 1282 cm(-1) (I(UA)) were used. Copyright © 2013 Elsevier B.V. All rights reserved.

Monte Carlo study of four dimensional binary hard hypersphere mixtures

NASA Astrophysics Data System (ADS)

Bishop, Marvin; Whitlock, Paula A.

2012-01-01

A multithreaded Monte Carlo code was used to study the properties of binary mixtures of hard hyperspheres in four dimensions. The ratios of the diameters of the hyperspheres examined were 0.4, 0.5, 0.6, and 0.8. Many total densities of the binary mixtures were investigated. The pair correlation functions and the equations of state were determined and compared with other simulation results and theoretical predictions. At lower diameter ratios the pair correlation functions of the mixture agree with the pair correlation function of a one component fluid at an appropriately scaled density. The theoretical results for the equation of state compare well to the Monte Carlo calculations for all but the highest densities studied.

The scent of mixtures: rules of odour processing in ants

PubMed Central

Perez, Margot; Giurfa, Martin; d'Ettorre, Patrizia

2015-01-01

Natural odours are complex blends of numerous components. Understanding how animals perceive odour mixtures is central to multiple disciplines. Here we focused on carpenter ants, which rely on odours in various behavioural contexts. We studied overshadowing, a phenomenon that occurs when animals having learnt a binary mixture respond less to one component than to the other, and less than when this component was learnt alone. Ants were trained individually with alcohols and aldehydes varying in carbon-chain length, either as single odours or binary mixtures. They were then tested with the mixture and the components. Overshadowing resulted from the interaction between chain length and functional group: alcohols overshadowed aldehydes, and longer chain lengths overshadowed shorter ones; yet, combinations of these factors could cancel each other and suppress overshadowing. Our results show how ants treat binary olfactory mixtures and set the basis for predictive analyses of odour perception in insects. PMID:25726692

Comparison studies on the percolation thresholds of binary mixture tablets containing excipients of plastic/brittle and plastic/plastic deformation properties.

PubMed

Amin, Mohd C I; Fell, John T

2004-01-01

Percolation theory has been used with great interest in understanding the design and characterization of dosage forms. In this study, work has been carried out to investigate the behavior of binary mixture tablets containing excipients of similar and different deformation properties. The binary mixture tablets were prepared by direct compression using lactose, polyvinyl chloride (PVC), Eudragit RS 100, and microcrystalline cellulose (MCC). The application of percolation theory on the relationships between compactibility, Pmax, or compression susceptibility (compressibility), gamma, and mixture compositions reveals the presence of percolation thresholds even for mixtures of similar deformation properties. The results showed that all mixture compositions exhibited at least one discreet change in the slope, which was referred to as the percolation threshold. The PVC/Eudragit RS100 mixture compositions showed significant percolation threshold at 80% (w/w) PVC loading. Two percolation thresholds were observed from a series of binary mixtures containing similar plastic deformation materials (PVC/MCC). The percolation thresholds were determined at 20% (w/w) and 80% (w/w) PVC loading. These are areas where one of the components percolates throughout the system and the properties of the tablets are expected to experience a sudden change. Experimental results, however, showed that total disruption of the tablet physical properties at the specified percolation thresholds can be observed for PVC/lactose mixtures at 20-30% (w/w) loading while only minor changes in the tablets' strength for PVC/MCC or PVC/Eudragit RS 100 mixtures were observed.

Intrinsic viscosity of binary gum mixtures with xanthan gum and guar gum: Effect of NaCl, sucrose, and pH.

PubMed

Bak, J H; Yoo, B

2018-05-01

The intrinsic viscosity ([η]) values of binary gum mixtures with xanthan gum (XG) and guar gum (GG) mixed with NaCl and sucrose at different concentrations as well as in the presence of different pH levels were examined in dilute solution as a function of XG/GG mixing ratio (100/0, 75/25, 50/50, and 0/100). Experimental values of concentration (C) and relative viscosity (η rel ) or specific viscosity (η sp ) of gums in dilute solution were fitted to five models to determine [η] values of binary gum mixtures including individual gums. A [η] model (η rel =1+[η]C) of Tanglertpaibul and Rao is recommended as the best model to estimate [η] values for the binary gum mixtures with XG and GG as affected by NaCl, sucrose, and pH. Overall, the synergistic interaction of XG-GG mixtures in the presence of NaCl and sucrose showed a greatly positive variation between measured and calculated values of [η]. In contrast, the binary gum mixtures showed synergy only under an acidic condition (pH3). These results suggest that the NaCl and sucrose addition or acidic condition appears to affect the intermolecular interaction occurred between XG and GG at different gum mixing ratios. Copyright © 2018 Elsevier B.V. All rights reserved.

Pharmacokinetic Modeling of JP-8 Jet Fuel Components: II. A Conceptual Framework

DTIC Science & Technology

2003-12-01

example, a single type of (simple) binary interaction between 300 components would require the specification of some 105 interaction coefficients . One...individual substances, via binary mechanisms, is enough to predict the interactions present in the mixture. Secondly, complex mixtures can often be...approximated as pseudo- binary systems, consisting of the compound of interest plus a single interacting complex vehicle with well-defined, composite

Binary and ternary gas mixtures with temperature enhanced diffuse glow discharge characteristics for use in closing switches

DOEpatents

Christophorou, Loucas G.; Hunter, Scott R.

1990-01-01

An improvement to the gas mixture used in diffuse glow discharge closing switches is disclosed which includes binary and ternary gas mixtures which are formulated to exhibit decreasing electron attachment with increasing temperature. This increases the efficiency of the conductance of the glow discharge and further inhibits the formation of an arc.

Binary and ternary gas mixtures with temperature enhanced diffuse glow discharge characteristics for use in closing switches

DOEpatents

Christophorou, L.G.; Hunter, S.R.

1990-06-26

An improvement to the gas mixture used in diffuse glow discharge closing switches is disclosed which includes binary and ternary gas mixtures which are formulated to exhibit decreasing electron attachment with increasing temperature. This increases the efficiency of the conductance of the glow discharge and further inhibits the formation of an arc. 11 figs.

Binary and ternary gas mixtures with temperature enhanced diffuse glow discharge characteristics for use in closing switches

DOEpatents

Christophorou, L.G.; Hunter, S.R.

1988-06-28

An improvement to the gas mixture used in diffuse glow discharge closing switches is disclosed which includes binary and ternary gas mixtures which are formulated to exhibit decreasing electron attachment with increasing temperature. This increases the efficiency of the conductance of the glow discharge and further inhibits the formation of an arc. 11 figs.

Cluster kinetics model for mixtures of glassformers

NASA Astrophysics Data System (ADS)

Brenskelle, Lisa A.; McCoy, Benjamin J.

2007-10-01

For glassformers we propose a binary mixture relation for parameters in a cluster kinetics model previously shown to represent pure compound data for viscosity and dielectric relaxation as functions of either temperature or pressure. The model parameters are based on activation energies and activation volumes for cluster association-dissociation processes. With the mixture parameters, we calculated dielectric relaxation times and compared the results to experimental values for binary mixtures. Mixtures of sorbitol and glycerol (seven compositions), sorbitol and xylitol (three compositions), and polychloroepihydrin and polyvinylmethylether (three compositions) were studied.

Solvatochromism and preferential solvation of 1,4-dihydroxy-2,3-dimethyl-9,10-anthraquinone by UV-vis absorption and laser-induced fluorescence measurements

NASA Astrophysics Data System (ADS)

Sasirekha, V.; Vanelle, P.; Terme, T.; Ramakrishnan, V.

2008-12-01

Solvation characteristics of 1,4-dihydroxy-2,3-dimethyl-9,10-anthraquinone ( 1) in pure and binary solvent mixtures have been studied by UV-vis absorption spectroscopy and laser-induced fluorescence techniques. The binary solvent mixtures used as CCl 4 (tetrachloromethane)-DMF ( N, N-dimethylformamide), AN (acetonitrile)-DMSO (dimethylsulfoxide), CHCl 3 (chloroform)-DMSO, CHCl 3-MeOH (methanol), and MeOH-DMSO. The longest wavelength band of 1 has been studied in pure solvents as well as in binary solvent mixtures as a function of the bulk mole fraction. The Vis absorption band maxima show an unusual blue shift with increasing solvent polarity. The emission maxima of 1 show changes with varying the pure solvents and the composition in the case of binary solvent mixtures. Non-ideal solvation characteristics are observed in all binary solvent mixtures. It has been observed that the quantity [ ν-(Xν+Xν)] serves as a measure of the extent of preferential solvation, where ν˜ and X are the position of band maximum in wavenumbers (cm -1) and the bulk mole fraction values, respectively. The preferential solvation parameters local mole fraction ( X2L), solvation index ( δs2), and exchange constant ( k12) are evaluated.

Physicochemical Properties of Glycine-Based Ionic Liquid [QuatGly-OEt][EtOSO3] (2-Ethoxy-1-ethyl-1,1-dimethyl-2-oxoethanaminium ethyl sulfate) and Its Binary Mixtures with Poly(ethylene glycol) (Mw = 200) at Various Temperatures

PubMed Central

Wu, Tzi-Yi; Chen, Bor-Kuan; Hao, Lin; Lin, Yuan-Chung; Wang, H. Paul; Kuo, Chung-Wen; Sun, I-Wen

2011-01-01

This work includes specific basic characterization of synthesized glycine-based Ionic Liquid (IL) [QuatGly-OEt][EtOSO3] by NMR, elementary analysis and water content. Thermophysical properties such as density, ρ, viscosity, η, refractive index, n, and conductivity, κ, for the binary mixture of [QuatGly-OEt][EtOSO3] with poly(ethylene glycol) (PEG) [Mw = 200] are measured over the whole composition range. The temperature dependence of density and dynamic viscosity for neat [QuatGly-OEt][EtOSO3] and its binary mixture can be described by an empirical polynomial equation and by the Vogel-Tammann-Fucher (VTF) equation, respectively. The thermal expansion coefficient of the ILs is ascertained using the experimental density results, and the excess volume expansivity is evaluated. The negative values of excess molar volume for the mixture indicate the ion-dipole interactions and packing between IL and PEG oligomer. The results of binary excess property (VmE ) and deviations (Δη, Δxn, ΔΨn, ΔxR, and ΔΨR) are discussed in terms of molecular interactions and molecular structures in the binary mixture. PMID:22272102

Phase behaviors of binary mixtures composed of electron-rich and electron-poor triphenylene discotic liquid crystals

NASA Astrophysics Data System (ADS)

An, Lingling; Jing, Min; Xiao, Bo; Bai, Xiao-Yan; Zeng, Qing-Dao; Zhao, Ke-Qing

2016-09-01

Disk-like liquid crystals (DLCs) can self-assemble to ordered columnar mesophases and are intriguing one-dimensional organic semiconductors with high charge carrier mobility. To improve their applicable property of mesomorphic temperature ranges, we exploit the binary mixtures of electronic donor-acceptor DLC materials. The electron-rich 2,3,6,7,10,11-hexakis(alkoxy)triphenylenes (C4, C6, C8, C10, C12) and an electron-deficient tetrapentyl triphenylene-2,3,6,10-tetracarboxylate have been prepared and their binary mixtures have been investigated. The mesomorphism of the 1:1 (molar ratio) mixtures has been characterized by polarizing optical microscopy (POM), differential scanning calorimetry (DSC), and small angel x-ray scattering (SAXS). The self-assembled monolayer structure of a discogen on a solid-liquid interface has been imaged by the high resolution scanning tunneling microscopy (STM). The match of peripheral chain length has important influence on the mesomorphism of the binary mixtures. Project supported by the National Natural Science Foundation of China (Grant Nos. 51273133 and 51443004).

A rapid Fourier transform infrared spectroscopic method for analysis of certain proton pump inhibitors in binary and ternary mixtures

NASA Astrophysics Data System (ADS)

Khashaba, Pakinaz Y.; Ali, Hassan Refat H.; El-Wekil, Mohamed M.

2018-02-01

A simple and non-destructive FTIR method was used to determine certain proton pump inhibitors (PPIs) in binary and ternary mixtures. Proton pump inhibitors (PPIs); omeprazole (OMZ), esomeprazole (EZM), lansoprazole (LAN), pantoprazole sodium (PAN sodium) and rabeprazole sodium (RAB sodium) in binary mixture with domperidone (DOM) and ternary mixture of OMZ, clarithromycin (CLM) and tinidazole (TNZ) were determined in the solid-state by FTIR spectroscopy for the first time. The method was validated according to ICH-guidelines where linearity was ranged from 20 to 850 μg/g and 20-360 μg/g for PPIs and DOM, respectively in binary mixtures and 10-400, 100-8000 and 150-14,000 μg/g for OMZ, CLM and TNZ, respectively. Limits of detection were found to be 6-100 and 9-100 μg/g for PPIs and DOM, respectively and 4, 40 and 50 μg/g for OMZ, CLM and TNZ, respectively. The method was applied successfully for determination of the cited drugs in their respective pharmaceutical dosage forms.

The Kirkwood-Buff theory of solutions and the local composition of liquid mixtures.

PubMed

Shulgin, Ivan L; Ruckenstein, Eli

2006-06-29

The present paper is devoted to the local composition of liquid mixtures calculated in the framework of the Kirkwood-Buff theory of solutions. A new method is suggested to calculate the excess (or deficit) number of various molecules around a selected (central) molecule in binary and multicomponent liquid mixtures in terms of measurable macroscopic thermodynamic quantities, such as the derivatives of the chemical potentials with respect to concentrations, the isothermal compressibility, and the partial molar volumes. This method accounts for an inaccessible volume due to the presence of a central molecule and is applied to binary and ternary mixtures. For the ideal binary mixture it is shown that because of the difference in the volumes of the pure components there is an excess (or deficit) number of different molecules around a central molecule. The excess (or deficit) becomes zero when the components of the ideal binary mixture have the same volume. The new method is also applied to methanol + water and 2-propanol + water mixtures. In the case of the 2-propanol + water mixture, the new method, in contrast to the other ones, indicates that clusters dominated by 2-propanol disappear at high alcohol mole fractions, in agreement with experimental observations. Finally, it is shown that the application of the new procedure to the ternary mixture water/protein/cosolvent at infinite dilution of the protein led to almost the same results as the methods involving a reference state.

Different spectrophotometric methods applied for the analysis of binary mixture of flucloxacillin and amoxicillin: A comparative study.

PubMed

Attia, Khalid A M; Nassar, Mohammed W I; El-Zeiny, Mohamed B; Serag, Ahmed

2016-05-15

Three different spectrophotometric methods were applied for the quantitative analysis of flucloxacillin and amoxicillin in their binary mixture, namely, ratio subtraction, absorbance subtraction and amplitude modulation. A comparative study was done listing the advantages and the disadvantages of each method. All the methods were validated according to the ICH guidelines and the obtained accuracy, precision and repeatability were found to be within the acceptable limits. The selectivity of the proposed methods was tested using laboratory prepared mixtures and assessed by applying the standard addition technique. So, they can be used for the routine analysis of flucloxacillin and amoxicillin in their binary mixtures. Copyright © 2016 Elsevier B.V. All rights reserved.

Effects of three veterinary antibiotics and their binary mixtures on two green alga species.

PubMed

Carusso, S; Juárez, A B; Moretton, J; Magdaleno, A

2018-03-01

The individual and combined toxicities of chlortetracycline (CTC), oxytetracycline (OTC) and enrofloxacin (ENF) have been examined in two green algae representative of the freshwater environment, the international standard strain Pseudokichneriella subcapitata and the native strain Ankistrodesmus fusiformis. The toxicities of the three antibiotics and their mixtures were similar in both strains, although low concentrations of ENF and CTC + ENF were more toxic in A. fusiformis than in the standard strain. The toxicological interactions of binary mixtures were predicted using the two classical models of additivity: Concentration Addition (CA) and Independent Action (IA), and compared to the experimentally determined toxicities over a range of concentrations between 0.1 and 10 mg L -1 . The CA model predicted the inhibition of algal growth in the three mixtures in P. subcapitata, and in the CTC + OTC and CTC + ENF mixtures in A. fusiformis. However, this model underestimated the experimental results obtained in the OTC + ENF mixture in A. fusiformis. The IA model did not predict the experimental toxicological effects of the three mixtures in either strain. The sum of the toxic units (TU) for the mixtures was calculated. According to these values, the binary mixtures CTC + ENF and OTC + ENF showed an additive effect, and the CTC + OTC mixture showed antagonism in P. subcapitata, whereas the three mixtures showed synergistic effects in A. fusiformis. Although A. fusiformis was isolated from a polluted river, it showed a similar sensitivity with respect to P. subcapitata when it was exposed to binary mixtures of antibiotics. Copyright © 2017 Elsevier Ltd. All rights reserved.

How Is the Freezing Point of a Binary Mixture of Liquids Related to the Composition? A Guided Inquiry Experiment

ERIC Educational Resources Information Center

Hunnicutt, Sally S.; Grushow, Alexander; Whitnell, Rob

2017-01-01

The principles of process-oriented guided inquiry learning (POGIL) are applied to a binary solid-liquid mixtures experiment. Over the course of two learning cycles, students predict, measure, and model the phase diagram of a mixture of fatty acids. The enthalpy of fusion of each fatty acid is determined from the results. This guided inquiry…

Experimental investigation of thermodynamic properties of binary mixture of acetic acid + n-butanol and acetic acid + water at temperature from 293.15 K to 343.15 K

NASA Astrophysics Data System (ADS)

Paul, M. Danish John; Shruthi, N.; Anantharaj, R.

2018-04-01

The derived thermodynamic properties like excess molar volume, partial molar volume, excess partial molar volume and apparent volume of binary mixture of acetic acid + n-butanolandacetic acid + water has been investigated using measured density of mixtures at temperatures from 293.15 K to 343.15.

Getting More Ecologically Relevant Information from Laboratory Tests: Recovery of Lemna minor After Exposure to Herbicides and Their Mixtures.

PubMed

Knežević, Varja; Tunić, Tanja; Gajić, Pero; Marjan, Patricija; Savić, Danko; Tenji, Dina; Teodorović, Ivana

2016-11-01

Recovery after exposure to herbicides-atrazine, isoproturon, and trifluralin-their binary and ternary mixtures, was studied under laboratory conditions using a slightly adapted standard protocol for Lemna minor. The objectives of the present study were (1) to compare empirical to predicted toxicity of selected herbicide mixtures; (2) to assess L. minor recovery potential after exposure to selected individual herbicides and their mixtures; and (3) to suggest an appropriate recovery potential assessment approach and endpoint in a modified laboratory growth inhibition test. The deviation of empirical from predicted toxicity was highest in binary mixtures of dissimilarly acting herbicides. The concentration addition model slightly underestimated mixture effects, indicating potential synergistic interactions between photosynthetic inhibitors (atrazine and isoproturon) and a cell mitosis inhibitor (trifluralin). Recovery after exposure to the binary mixture of atrazine and isoproturon was fast and concentration-independent: no significant differences between relative growth rates (RGRs) in any of the mixtures (IC10 Mix , 25 Mix , and 50 Mix ) versus control level were recorded in the last interval of the recovery phase. The recovery of the plants exposed to binary and ternary mixtures of dissimilarly acting herbicides was strictly concentration-dependent. Only plants exposed to IC10 Mix , regardless of the herbicides, recovered RGRs close to control level in the last interval of the recovery phase. The inhibition of the RGRs in the last interval of the recovery phase compared with the control level is a proposed endpoint that could inform on reversibility of the effects and indicate possible mixture effects on plant population recovery potential.

Viscosity of nonelectrolyte liquid mixtures. IV. Binary mixtures containing p-Dioxane

NASA Astrophysics Data System (ADS)

Oswal, S. L.; Oswal, P.; Phalak, R. P.

1996-11-01

Measurements of the viscosity η and density p are reported for eight binary mixtures of p-dioxane with methylcyclohexane, l-chlorohexane, l-bromohexane, p-xylene, propylbenzene, methyl acetate, butyl acetate. anyl acetate at 303.15 K. The viscosity data haw been correlated with the equations of Grunbeng Nissan. of McAllister, and of Auslaendcr. The relation among the excess viscosity Δ In η, excess Gibbs energy of activation ΔG* E of viscous flow. and intermolecular interaction in these mixtures is discussed.

Individual and combined in vitro (anti)androgenic effects of certain food additives and cosmetic preservatives.

PubMed

Pop, Anca; Drugan, Tudor; Gutleb, Arno C; Lupu, Diana; Cherfan, Julien; Loghin, Felicia; Kiss, Béla

2016-04-01

The individual and combined (binary mixtures) (anti)androgenic effect of butylparaben (BuPB), butylated hydroxyanisole (BHA), butylated hydroxytoluene (BHT) and propyl gallate (PG) was evaluated using the MDA-kb2 cell line. Exposing these cells to AR agonists results in the expression of the reporter gene (encoding for luciferase) and luminescence can be measured in order to monitor the activity of the reporter protein. In case of the evaluation of the anti-androgenic effect, the individual test compounds or binary mixtures were tested in the presence of a fixed concentration of a strong AR agonist (1000 pM 5-alpha-dihydrotestosterone; DHT). Cell viability was assessed using a resazurin based assay. For PG, this is the first report in the literature concerning its (anti)androgenic activity. In case of both individual and mixture testing none of the compounds or binary combinations showed androgenic activity. When tested in the presence of DHT, BuPB, BHA and BHT proved to be weak anti-androgens and this was confirmed during the evaluation of binary mixtures (BuPB+BHA, BuPB+BHT and BHA+BHT). Besides performing the in vitro testing of the binary combinations, two mathematical models (dose addition and response addition) were evaluated in terms of accuracy of prediction of the anti-androgenic effect of the selected binary mixtures. The dose addition model guaranteed a good correlation between the experimental and predicted data. However, no estimation was possible in case of mixtures containing PG, due to the lack of effect of the compound in case of the individual testing. Copyright © 2016 Elsevier Ltd. All rights reserved.

Statistical mechanics of binary mixture adsorption in metal-organic frameworks in the osmotic ensemble.

PubMed

Dunne, Lawrence J; Manos, George

2018-03-13

Although crucial for designing separation processes little is known experimentally about multi-component adsorption isotherms in comparison with pure single components. Very few binary mixture adsorption isotherms are to be found in the literature and information about isotherms over a wide range of gas-phase composition and mechanical pressures and temperature is lacking. Here, we present a quasi-one-dimensional statistical mechanical model of binary mixture adsorption in metal-organic frameworks (MOFs) treated exactly by a transfer matrix method in the osmotic ensemble. The experimental parameter space may be very complex and investigations into multi-component mixture adsorption may be guided by theoretical insights. The approach successfully models breathing structural transitions induced by adsorption giving a good account of the shape of adsorption isotherms of CO 2 and CH 4 adsorption in MIL-53(Al). Binary mixture isotherms and co-adsorption-phase diagrams are also calculated and found to give a good description of the experimental trends in these properties and because of the wide model parameter range which reproduces this behaviour suggests that this is generic to MOFs. Finally, a study is made of the influence of mechanical pressure on the shape of CO 2 and CH 4 adsorption isotherms in MIL-53(Al). Quite modest mechanical pressures can induce significant changes to isotherm shapes in MOFs with implications for binary mixture separation processes.This article is part of the theme issue 'Modern theoretical chemistry'. © 2018 The Author(s).

Statistical mechanics of binary mixture adsorption in metal-organic frameworks in the osmotic ensemble

NASA Astrophysics Data System (ADS)

Dunne, Lawrence J.; Manos, George

2018-03-01

Although crucial for designing separation processes little is known experimentally about multi-component adsorption isotherms in comparison with pure single components. Very few binary mixture adsorption isotherms are to be found in the literature and information about isotherms over a wide range of gas-phase composition and mechanical pressures and temperature is lacking. Here, we present a quasi-one-dimensional statistical mechanical model of binary mixture adsorption in metal-organic frameworks (MOFs) treated exactly by a transfer matrix method in the osmotic ensemble. The experimental parameter space may be very complex and investigations into multi-component mixture adsorption may be guided by theoretical insights. The approach successfully models breathing structural transitions induced by adsorption giving a good account of the shape of adsorption isotherms of CO2 and CH4 adsorption in MIL-53(Al). Binary mixture isotherms and co-adsorption-phase diagrams are also calculated and found to give a good description of the experimental trends in these properties and because of the wide model parameter range which reproduces this behaviour suggests that this is generic to MOFs. Finally, a study is made of the influence of mechanical pressure on the shape of CO2 and CH4 adsorption isotherms in MIL-53(Al). Quite modest mechanical pressures can induce significant changes to isotherm shapes in MOFs with implications for binary mixture separation processes. This article is part of the theme issue `Modern theoretical chemistry'.

Application of wavelet and Fuorier transforms as powerful alternatives for derivative spectrophotometry in analysis of binary mixtures: A comparative study

NASA Astrophysics Data System (ADS)

Hassan, Said A.; Abdel-Gawad, Sherif A.

2018-02-01

Two signal processing methods, namely, Continuous Wavelet Transform (CWT) and the second was Discrete Fourier Transform (DFT) were introduced as alternatives to the classical Derivative Spectrophotometry (DS) in analysis of binary mixtures. To show the advantages of these methods, a comparative study was performed on a binary mixture of Naltrexone (NTX) and Bupropion (BUP). The methods were compared by analyzing laboratory prepared mixtures of the two drugs. By comparing performance of the three methods, it was proved that CWT and DFT methods are more efficient and advantageous in analysis of mixtures with overlapped spectra than DS. The three signal processing methods were adopted for the quantification of NTX and BUP in pure and tablet forms. The adopted methods were validated according to the ICH guideline where accuracy, precision and specificity were found to be within appropriate limits.

Temperature Dependence of Densities and Excess Molar Volumes of the Ternary Mixture (1-Butanol + Chloroform + Benzene) and its Binary Constituents (1-Butanol + Chloroform and 1-Butanol + Benzene)

NASA Astrophysics Data System (ADS)

Smiljanić, Jelena D.; Kijevčanin, Mirjana Lj.; Djordjević, Bojan D.; Grozdanić, Dušan K.; Šerbanović, Slobodan P.

2008-04-01

Densities ρ of the 1-butanol + chloroform + benzene ternary mixture and the 1-butanol + chloroform and 1-butanol + benzene binaries have been measured at six temperatures (288.15, 293.15, 298.15, 303.15, 308.15, and 313.15) K and atmospheric pressure, using an oscillating U-tube densimeter. From these densities, excess molar volumes ( V E) were calculated and fitted to the Redlich Kister equation for all binary mixtures and to the Nagata and Tamura equation for the ternary system. The Radojković et al. equation has been used to predict excess molar volumes of the ternary mixtures. Also, V E data of the binary systems were correlated by the van der Waals (vdW1) and Twu Coon Bluck Tilton (TCBT) mixing rules coupled with the Peng Robinson Stryjek Vera (PRSV) equation of state. The prediction and correlation of V E data for the ternary system were performed by the same models.

Synergic effects in the extraction of paracetamol from aqueous NaCl solution by the binary mixtures of diethyl ether and low molecular weight primary alcohols

NASA Astrophysics Data System (ADS)

Nikolić, G. M.; Živković, J. V.; Atanasković, D. S.; Nikolić, M. G.

2013-12-01

Liquid-liquid extraction of paracetamol from aqueous NaCl solutions was performed with diethyl ether, 1-propanol, 1-butanol, isobutanol, 1-pentanol, and binary mixtures diethyl ether/1-propanol, diethyl ether/1-butanol, and diethyl ether/isobutanol. Among the pure solvents investigated in this study best extraction efficacy was obtained with 1-butanol. Synergic effects in the extraction with binary mixtures was investigated and compared with some other systems used for the extraction of poorly extractable compounds. Results obtained in this study may be of both fundamental and practical importance.

Study of thermodynamic and acoustic behaviour of nicotinic acid in binary aqueous mixtures of D-lactose

NASA Astrophysics Data System (ADS)

Sharma, Ravi; Thakur, R. C.

2017-07-01

In the present study, the thermodynamic properties such as partial molar volumes, partial molar expansibilities, partial molar compressibilities, partial molar heat capacities and isobaric thermal expansion coefficient of different solutions of nicotinic acid in binary aqueous mixtures of D-lactose have been determined at different temperatures (298.15, 303.15, 308.15, 313.15) K. Masson's equation is used to interpret the data in terms of solute-solute and solute-solvent interactions. In the present study it has been found that nicotinic acid behaves as structure maker in aqueous and binary aqueous mixtures of D-lactose.

Phase behaviour, interactions, and structural studies of (amines+ionic liquids) binary mixtures.

PubMed

Jacquemin, Johan; Bendová, Magdalena; Sedláková, Zuzana; Blesic, Marijana; Holbrey, John D; Mullan, Claire L; Youngs, Tristan G A; Pison, Laure; Wagner, Zdeněk; Aim, Karel; Costa Gomes, Margarida F; Hardacre, Christopher

2012-05-14

We present a study on the phase equilibrium behaviour of binary mixtures containing two 1-alkyl-3-methylimidazolium bis{(trifluoromethyl)sulfonyl}imide-based ionic liquids, [C(n)mim] [NTf(2)] (n=2 and 4), mixed with diethylamine or triethylamine as a function of temperature and composition using different experimental techniques. Based on this work, two systems showing an LCST and one system with a possible hourglass shape are measured. Their phase behaviours are then correlated and predicted by using Flory-Huggins equations and the UNIQUAC method implemented in Aspen. The potential of the COSMO-RS methodology to predict the phase equilibria was also tested for the binary systems studied. However, this methodology is unable to predict the trends obtained experimentally, limiting its use for systems involving amines in ionic liquids. The liquid-state structure of the binary mixture ([C(2)mim] [NTf(2)]+diethylamine) is also investigated by molecular dynamics simulation and neutron diffraction. Finally, the absorption of gaseous ethane by the ([C(2)mim][NTf(2)]+diethylamine) binary mixture is determined and compared with that observed in the pure solvents. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Capture of trace sulfur gases from binary mixtures by single-walled carbon nanotube arrays: a molecular simulation study.

PubMed

Wang, Wenjuan; Peng, Xuan; Cao, Dapeng

2011-06-01

Adsorption of H(2)S and SO(2) pure gases and their selective capture from the H(2)S-CH(4), H(2)S-CO(2), SO(2)-N(2), and SO(2)-CO(2) binary mixtures by the single-walled carbon nanotubes (SWNT) are investigated via using the grand canonical Monte Carlo (GCMC) method. It is found that the (20, 20) SWNT with larger diameter shows larger capacity for H(2)S and SO(2) pure gases at T = 303 K, in which the uptakes reach 16.31 and 16.03 mmol/g, respectively. However, the (6,6) SWNT with small diameter exhibits the largest selectivity for binary mixtures containing trace sulfur gases at T = 303 K and P = 100 kPa. By investigating the effect of pore size on the separation of gas mixtures, we found that the optimized pore size is 0.81 nm for separation of H(2)S-CH(4), H(2)S-CO(2), and SO(2)-N(2) binary mixtures, while it is 1.09 nm for the SO(2)-CO(2) mixture. The effects of concentration and temperature on the selectivity of sulfide are also studied at the optimal pore size. It is found that the concentration (ppm) of sulfur components has little effect on selectivity of SWNTs for these binary mixtures. However, the selectivity decreases obviously with the increase of temperature. To improve the adsorption capacities, we further modify the surface of SWNTs with the functional groups. The selectivities of H(2)S-CO(2) and SO(2)-CO(2) mixtures are basically uninfluenced by the site density, while the increase of site density can improve the selectivity of H(2)S-CH(4) mixture doubly. It is expected that this work could provide useful information for sulfur gas capture.

Theoretical analysis for condensation heat transfer of binary refrigerant mixtures with annular flow in horizontal mini-tubes

NASA Astrophysics Data System (ADS)

Zhang, Hui-Yong; Li, Jun-Ming; Sun, Ji-Liang; Wang, Bu-Xuan

2016-01-01

A theoretical model is developed for condensation heat transfer of binary refrigerant mixtures in mini-tubes with diameter about 1.0 mm. Condensation heat transfer of R410A and R32/R134a mixtures at different mass fluxes and saturated temperatures are analyzed, assuming that the phase flow pattern is annular flow. The results indicate that there exists a maximum interface temperature at the beginning of condensation process for azeotropic and zeotropic mixtures and the corresponding vapor quality to the maximum value increases with mass flux. The effects of mass flux, heat flux, surface tension and tube diameter are analyzed. As expected, the condensation heat transfer coefficients increase with mass flux and vapor quality, and increase faster in high vapor quality region. It is found that the effects of heat flux and surface tension are not so obvious as that of tube diameter. The characteristics of condensation heat transfer of zeotropic mixtures are consistent to those of azeotropic refrigerant mixtures. The condensation heat transfer coefficients increase with the concentration of the less volatile component in binary mixtures.

NEUROBEHAVIORAL EVALUATIONS OF BINARY AND TERTIARY MIXTURES OF CHEMICALS: LESSIONS LEARNING.

EPA Science Inventory

The classical approach to the statistical analysis of binary chemical mixtures is to construct full dose-response curves for one compound in the presence of a range of doses of the second compound (isobolographic analyses). For interaction studies using more than two chemicals, ...

Elasticity dominated surface segregation of small molecules in polymer mixtures

NASA Astrophysics Data System (ADS)

Croce, Salvatore; Krawczyk, Jaroslaw; McLeish, Tom; Chakrabarti, Buddhapriya

When a binary polymer mixture with mobile components is left to equilibrate, the low molecular weight component migrates to the free surface. A balance between loss of translational entropy and gain in surface energy dictates the equilibrium partitioning ratio and the migrant fraction. Despite its ubiquity and several theoretical and experimental investigations, the phenomenon is not fully understood. Further, methods by which migration can be controlled are in its nascent stage of development. We propose a new phenomenological free energy functional that incorporates the elasticity of bulk polymer mixtures (reticulated networks and gels) and show (using mean field and self-consistent field theories) that the migrant fraction decreases with increasing the bulk modulus of the system. Further, a wetting transition observed otherwise for large values of miscibility parameter and polymerization index can be avoided by increasing the elastic modulus of the system. Estimated values of moduli (for the effect to be observable) are akin to those of rubbery polymers. Our work paves the way for controlling surface migration in complex industrial formulations with polymeric ingredients where this effect leads to decreased product stability and performance.

Characterization of Mixtures. Part 2: QSPR Models for Prediction of Excess Molar Volume and Liquid Density Using Neural Networks.

PubMed

Ajmani, Subhash; Rogers, Stephen C; Barley, Mark H; Burgess, Andrew N; Livingstone, David J

2010-09-17

In our earlier work, we have demonstrated that it is possible to characterize binary mixtures using single component descriptors by applying various mixing rules. We also showed that these methods were successful in building predictive QSPR models to study various mixture properties of interest. Here in, we developed a QSPR model of an excess thermodynamic property of binary mixtures i.e. excess molar volume (V(E) ). In the present study, we use a set of mixture descriptors which we earlier designed to specifically account for intermolecular interactions between the components of a mixture and applied successfully to the prediction of infinite-dilution activity coefficients using neural networks (part 1 of this series). We obtain a significant QSPR model for the prediction of excess molar volume (V(E) ) using consensus neural networks and five mixture descriptors. We find that hydrogen bond and thermodynamic descriptors are the most important in determining excess molar volume (V(E) ), which is in line with the theory of intermolecular forces governing excess mixture properties. The results also suggest that the mixture descriptors utilized herein may be sufficient to model a wide variety of properties of binary and possibly even more complex mixtures. Copyright © 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

The effect of binary mixtures of zinc, copper, cadmium, and nickel on the growth of the freshwater diatom Navicula pelliculosa and comparison with mixture toxicity model predictions.

PubMed

Nagai, Takashi; De Schamphelaere, Karel A C

2016-11-01

The authors investigated the effect of binary mixtures of zinc (Zn), copper (Cu), cadmium (Cd), and nickel (Ni) on the growth of a freshwater diatom, Navicula pelliculosa. A 7 × 7 full factorial experimental design (49 combinations in total) was used to test each binary metal mixture. A 3-d fluorescence microplate toxicity assay was used to test each combination. Mixture effects were predicted by concentration addition and independent action models based on a single-metal concentration-response relationship between the relative growth rate and the calculated free metal ion activity. Although the concentration addition model predicted the observed mixture toxicity significantly better than the independent action model for the Zn-Cu mixture, the independent action model predicted the observed mixture toxicity significantly better than the concentration addition model for the Cd-Zn, Cd-Ni, and Cd-Cu mixtures. For the Zn-Ni and Cu-Ni mixtures, it was unclear which of the 2 models was better. Statistical analysis concerning antagonistic/synergistic interactions showed that the concentration addition model is generally conservative (with the Zn-Ni mixture being the sole exception), indicating that the concentration addition model would be useful as a method for a conservative first-tier screening-level risk analysis of metal mixtures. Environ Toxicol Chem 2016;35:2765-2773. © 2016 SETAC. © 2016 SETAC.

Study of thermodynamic and transport properties of binary liquid mixture of diesel with biodiesel at 298.15K

NASA Astrophysics Data System (ADS)

Suthar, Shyam Sunder; Purohit, Suresh

2018-05-01

Properties of diesel and biodiesel (produced from corn oil) are used. Densities and viscosities of binary mixture of diesel with biodiesel (produced from corn oil) have been computed by using liquid binary mixture law over the entire range of compositions at T=298.15K and atmospheric pressure. From the computed values of density and viscosities, viscosity deviation (Δη), the excess molar volume (VE) and excess Gibbs energy of activation of viscous flow (ΔG#E) have been calculated. The results of excess volume, excess Gibbs energy of activation of viscous flow and viscosity deviation have been fitted to Redlich -Kister models to estimate the binary coefficients. The results are communicated in terms of the molecular interactions and the best suited composition has been found.

Binary Mixtures of Permanganate and Chlorinated Volatile Organic Compounds in Groundwater Samples: Sample Preservation and Analysis

EPA Science Inventory

Ground water samples collected at sites where in-situ chemical oxidation (ISCO) has been deployed may contain binary mixtures of ground water contaminants and permanganate (MnO4-), an oxidant injected into the subsurface to destroy the contaminant. Commingling of the oxidant and ...

Seasonal nitrogen effects on nutritive value in binary mixtures of tall fescue and bermudagrass

USDA-ARS?s Scientific Manuscript database

Year-round forage production is feasible in much of the southeastern USA through utilization of cool- and warm-season forages. This study determined changes in herbage nutritive value in binary mixtures of cool-season, tall fescue [Schedonorus arundinaceus (Schreb.) Dumort], and warm-season, bermuda...

Thermal characteristics of oleochemical carbonate binary mixtures for potential latent heat storage

USDA-ARS?s Scientific Manuscript database

The present study examines the thermal properties of melting and solidification for binary mixtures between dodecyl carbonate (1a), tetradecyl carbonate (1b), hexadecyl carbonate (1c), and octadecyl carbonate (1d) by differential scanning calorimetry (DSC) in order to gain further understanding of t...

Establishment and yield of perennial grass monocultures and binary mixtures for bioenergy in North Dakota

USDA-ARS?s Scientific Manuscript database

To develop appropriate bioenergy production systems to match site-specific situations, establishment and yield were evaluated for switchgrass, intermediate wheatgrass, tall wheatgrass, and three binary mixtures at four sites in North Dakota from 2006 to 2011. Canopy cover at harvest for intermediat...

Cultivar x binary mixture interaction effect on agronomic traits in orchardgrass

USDA-ARS?s Scientific Manuscript database

A study was conducted to evaluate and characterize the agronomic value, including dry matter yield and forage quality of 25 orchardgrass cultivars grown in monoculture and binary mixtures with alfalfa under supplemental irrigation from 2009 to 2012 at a Millville, UT, field site. Orchardgrass monoc...

The contribution of molecular relaxation in nitrogen to the absorption of sound in the atmosphere

NASA Technical Reports Server (NTRS)

Zuckerwar, A. J.; Meredith, R. W.

1980-01-01

Results and statistical analysis are presented for sound absorption in N2-H2O binary mixtures at room temperature. Experimental procedure, temperature effects, and preliminary results are presented for sound absorption in N2-H2O binary mixtures at elevated temperatures.

Excess Volumes and Excess Isentropic Compressibilities of Binary Liquid Mixtures of Trichloroethylene with Esters at 303.15 K

NASA Astrophysics Data System (ADS)

Ramanaiah, S.; Rao, C. Narasimha; Nagaraja, P.; Venkateswarlu, P.

2015-11-01

Exces volumes, VE, and excess isentropic compressibilities, κSE, have been reported as a function of composition for binary liquid mixtures of trichloroethylene with ethyl acetate, n-propyl acetate, and n-butyl acetate at 303.15 K. Isentropic compressibilities are calculated using measured sound speeds and density data for pure components and for binary mixtures. Excess volumes and excess isentropic compressibilities are found to be negative for the three systems studied over the entire composition range at 303.15 K, whereas these values become more negative with an increase of carbon chain length. The results are discussed in terms of intermolecular interactions between unlike molecules.

Induced smectic phase in binary mixtures of twist-bend nematogens.

PubMed

Knežević, Anamarija; Dokli, Irena; Sapunar, Marin; Šegota, Suzana; Baumeister, Ute; Lesac, Andreja

2018-01-01

The investigation of liquid crystal (LC) mixtures is of great interest in tailoring material properties for specific applications. The recent discovery of the twist-bend nematic phase (N TB ) has sparked great interest in the scientific community, not only from a fundamental viewpoint, but also due to its potential for innovative applications. Here we report on the unexpected phase behaviour of a binary mixture of twist-bend nematogens. A binary phase diagram for mixtures of imino-linked cyanobiphenyl (CBI) dimer and imino-linked benzoyloxy-benzylidene (BB) dimer shows two distinct domains. While mixtures containing less than 35 mol % of BB possess a wide temperature range twist-bend nematic phase, the mixtures containing 55-80 mol % of BB exhibit a smectic phase despite that both pure compounds display a Iso-N-N TB -Cr phase sequence. The phase diagram shows that the addition of BB of up to 30 mol % significantly extends the temperature range of the N TB phase, maintaining the temperature range of the nematic phase. The periodicity, obtained by atomic force microscopy (AFM) imaging, is in the range of 6-7 nm. The induction of the smectic phase in the mixtures containing 55-80 mol % of BB was confirmed using polarising optical microscopy (POM), differential scanning calorimetry (DSC) and X-ray diffraction. The origin of the intercalated smectic phase was unravelled by combined spectroscopic and computational methods and can be traced to conformational disorder of the terminal chains. These results show the importance of understanding the phase behaviour of binary mixtures, not only in targeting a wide temperature range but also in controlling the self-organizing processes.

Herbage nutritive value of tall fescue-bermudagrass binary mixtures fertilized with combinations of nitrogen fertilizer and poultry litter

USDA-ARS?s Scientific Manuscript database

Year-round forage production is feasible in much of the southeastern USA through utilization of cool- and warm-season forages. This study determined if productivity and nutritive value in binary mixtures of tall fescue [Schedonorus arundinaceus (Schreb.) Dumort] and bermudagrass [Cynodon dactylon (L...

ETHANOL, ACETIC ACID, AND WATER ADSORPTION FROM BINARY AND TERNARY LIQUID MIXTURES ON HIGH-SILICA ZEOLITES

EPA Science Inventory

Adsorption isotherms were measured for ethanol, acetic acid, and water adsorbed on high-silica ZSM-5 zeolite powder from binary and ternary liquid mixtures at room temperature. Ethanol and water adsorption on two high-silica ZSM-5 zeolites with different aluminum contents and a h...

Stability of fluctuating and transient aggregates of amphiphilic solutes in aqueous binary mixtures: Studies of dimethylsulfoxide, ethanol, and tert-butyl alcohol

NASA Astrophysics Data System (ADS)

Banerjee, Saikat; Bagchi, Biman

2013-10-01

In aqueous binary mixtures, amphiphilic solutes such as dimethylsulfoxide (DMSO), ethanol, tert-butyl alcohol (TBA), etc., are known to form aggregates (or large clusters) at small to intermediate solute concentrations. These aggregates are transient in nature. Although the system remains homogeneous on macroscopic length and time scales, the microheterogeneous aggregation may profoundly affect the properties of the mixture in several distinct ways, particularly if the survival times of the aggregates are longer than density relaxation times of the binary liquid. Here we propose a theoretical scheme to quantify the lifetime and thus the stability of these microheterogeneous clusters, and apply the scheme to calculate the same for water-ethanol, water-DMSO, and water-TBA mixtures. We show that the lifetime of these clusters can range from less than a picosecond (ps) for ethanol clusters to few tens of ps for DMSO and TBA clusters. This helps explaining the absence of a strong composition dependent anomaly in water-ethanol mixtures but the presence of the same in water-DMSO and water-TBA mixtures.

Continuous Wavelet Transform, a powerful alternative to Derivative Spectrophotometry in analysis of binary and ternary mixtures: A comparative study.

PubMed

Elzanfaly, Eman S; Hassan, Said A; Salem, Maissa Y; El-Zeany, Badr A

2015-12-05

A comparative study was established between two signal processing techniques showing the theoretical algorithm for each method and making a comparison between them to indicate the advantages and limitations. The methods under study are Numerical Differentiation (ND) and Continuous Wavelet Transform (CWT). These methods were studied as spectrophotometric resolution tools for simultaneous analysis of binary and ternary mixtures. To present the comparison, the two methods were applied for the resolution of Bisoprolol (BIS) and Hydrochlorothiazide (HCT) in their binary mixture and for the analysis of Amlodipine (AML), Aliskiren (ALI) and Hydrochlorothiazide (HCT) as an example for ternary mixtures. By comparing the results in laboratory prepared mixtures, it was proven that CWT technique is more efficient and advantageous in analysis of mixtures with severe overlapped spectra than ND. The CWT was applied for quantitative determination of the drugs in their pharmaceutical formulations and validated according to the ICH guidelines where accuracy, precision, repeatability and robustness were found to be within the acceptable limit. Copyright © 2015 Elsevier B.V. All rights reserved.

Simple views on critical binary liquid mixtures in porous glass

NASA Astrophysics Data System (ADS)

Tremblay, L.; Socol, S. M.; Lacelle, S.

2000-01-01

A simple scenario, different from previous attempts, is proposed to resolve the problem of the slow phase separation dynamics of binary liquid mixtures confined in porous Vycor glass. We demonstrate that simply mutual diffusion, renormalized by critical composition fluctuations and geometrical hindrance of the porous glass, accounts for the slow phase separation kinetics. Capillary invasion studies of porous Vycor glass by the critical isobutyric acid-water mixture, close to the consolute solution temperature, corroborate our analysis.

Less common applications of simulated moving bed chromatography in the pharmaceutical industry.

PubMed

Huthmann, E; Juza, M

2005-10-21

Simulated moving bed (SMB) chromatography is often perceived in the pharmaceutical industry as chromatographic method for separating binary mixtures, like racemates. However, SMB can also be used for unbalanced separations, i.e. binary mixtures of varying compositions and multi-component mixtures. These less common application modes of isocratic SMB chromatography are exemplified for four different compounds (racemates and diastereomers) and discussed in view of the so-called 'triangle theory' from an industrial perspective.

Adsorption of binary gas mixtures in heterogeneous carbon predicted by density functional theory: on the formation of adsorption azeotropes.

PubMed

Ritter, James A; Pan, Huanhua; Balbuena, Perla B

2010-09-07

Classical density functional theory (DFT) was used to predict the adsorption of nine different binary gas mixtures in a heterogeneous BPL activated carbon with a known pore size distribution (PSD) and in single, homogeneous, slit-shaped carbon pores of different sizes. By comparing the heterogeneous results with those obtained from the ideal adsorbed solution theory and with those obtained in the homogeneous carbon, it was determined that adsorption nonideality and adsorption azeotropes are caused by the coupled effects of differences in the molecular size of the components in a gas mixture and only slight differences in the pore sizes of a heterogeneous adsorbent. For many binary gas mixtures, selectivity was found to be a strong function of pore size. As the width of a homogeneous pore increases slightly, the selectivity for two different sized adsorbates may change from being greater than unity to less than unity. This change in selectivity can be accompanied by the formation of an adsorption azeotrope when this same binary mixture is adsorbed in a heterogeneous adsorbent with a PSD, like in BPL activated carbon. These results also showed that the selectivity exhibited by a heterogeneous adsorbent can be dominated by a small number of pores that are very selective toward one of the components in the gas mixture, leading to adsorption azeotrope formation in extreme cases.

Flash-point prediction for binary partially miscible mixtures of flammable solvents.

PubMed

Liaw, Horng-Jang; Lu, Wen-Hung; Gerbaud, Vincent; Chen, Chan-Cheng

2008-05-30

Flash point is the most important variable used to characterize fire and explosion hazard of liquids. Herein, partially miscible mixtures are presented within the context of liquid-liquid extraction processes. This paper describes development of a model for predicting the flash point of binary partially miscible mixtures of flammable solvents. To confirm the predictive efficacy of the derived flash points, the model was verified by comparing the predicted values with the experimental data for the studied mixtures: methanol+octane; methanol+decane; acetone+decane; methanol+2,2,4-trimethylpentane; and, ethanol+tetradecane. Our results reveal that immiscibility in the two liquid phases should not be ignored in the prediction of flash point. Overall, the predictive results of this proposed model describe the experimental data well. Based on this evidence, therefore, it appears reasonable to suggest potential application for our model in assessment of fire and explosion hazards, and development of inherently safer designs for chemical processes containing binary partially miscible mixtures of flammable solvents.

Densities and viscosities for binary mixtures of N-methyldiethanolamine + triethylene glycol monomethyl ether from 25 C to 70 C and N-methyldiethanolamine + ethanol mixtures at 40 C

DOE Office of Scientific and Technical Information (OSTI.GOV)

Henni, A.; Maham, Y.; Tontiwachwuthikul, P.

2000-04-01

Recent studies done on the absorption and desorption of acid gases (CO{sub 2}, H{sub 2}S) from natural gas, petroleum, and ammonia synthesis streams have shown that aqueous solutions of N-methyldiethanolamine (MDEA) can be used effectively for the selective removal of H{sub 2}S. This paper reports the measured values of the density and viscosity of binary mixtures of N-methyldiethanolamine (MDEA) and triethylene glycol monomethyl ether (TEGMME) at five temperatures in the range 25 C to 70 C over the whole concentration range. The authors also report the density and viscosity of the binary mixture MDEA + ethanol at 40 C. Themore » results are compared with data for aqueous mixtures and other alkanolamines when these are available. The derived excess molar volumes and viscosity deviations were correlated as a function of composition. The Grunberg-Nissan interaction energy constants are also reported.« less

Preferential solvation bromophenol blue in water-alcohol binary mixture.

PubMed

Dangui, Anayana Z; Santos, Vanessa M S; Gomes, Benhur S; de Castilho, Taiane S; Nicolini, Keller P; Nicolini, Jaqueline

2018-05-29

In this study, the perichromic behavior of bromophenol blue (BPB) in various binary solvent mixtures was investigated. The binary mixtures considered were comprised of water and methanol (MeOH), ethanol (EtOH), n-propanol (n-PrOH), isopropanol (iso-PrOH) or t-butanol (t-BuOH). The investigation of a preferential solvation model that considers the addition of small quantities of alcohol to water in the presence of bromophenol blue (BPB) is described in this paper. The data obtained were employed to study the preferential solvation (PS) of the probe. It was observed that with increases in the molar fraction of water the spontaneity of the system decreases. This can be explained by the high solubility of BPB in ethanol, with ∆G>0 at higher wavelengths (region rich in water with violet solution) and ∆G<0 at lower wavelengths (region rich in alcohol with yellow solution). The pK of the binary mixture changed in all solvents and for all ratios, and the higher the water ratio is the lower the pK In will be. In binary mixture, an increase in the hydrogen bond acceptor (HBA) nature of the solvents tested resulted in a bathochromic effect on the absorption band of BPB (Δλ=12nm). All of the data obtained showed a good nonlinear fit with the mathematical model (SD≤6.6×10 -3 ), suggesting that BPB has other potential applications besides its use as a pH indicator. Copyright © 2017. Published by Elsevier B.V.

Detection of cocrystal formation based on binary phase diagrams using thermal analysis.

PubMed

Yamashita, Hiroyuki; Hirakura, Yutaka; Yuda, Masamichi; Teramura, Toshio; Terada, Katsuhide

2013-01-01

Although a number of studies have reported that cocrystals can form by heating a physical mixture of two components, details surrounding heat-induced cocrystal formation remain unclear. Here, we attempted to clarify the thermal behavior of a physical mixture and cocrystal formation in reference to a binary phase diagram. Physical mixtures prepared using an agate mortar were heated at rates of 2, 5, 10, and 30 °C/min using differential scanning calorimetry (DSC). Some mixtures were further analyzed using X-ray DSC and polarization microscopy. When a physical mixture consisting of two components which was capable of cocrystal formation was heated using DSC, an exothermic peak associated with cocrystal formation was detected immediately after an endothermic peak. In some combinations, several endothermic peaks were detected and associated with metastable eutectic melting, eutectic melting, and cocrystal melting. In contrast, when a physical mixture of two components which is incapable of cocrystal formation was heated using DSC, only a single endothermic peak associated with eutectic melting was detected. These experimental observations demonstrated how the thermal events were attributed to phase transitions occurring in a binary mixture and clarified the relationship between exothermic peaks and cocrystal formation.

Concentration addition and independent action model: Which is better in predicting the toxicity for metal mixtures on zebrafish larvae.

PubMed

Gao, Yongfei; Feng, Jianfeng; Kang, Lili; Xu, Xin; Zhu, Lin

2018-01-01

The joint toxicity of chemical mixtures has emerged as a popular topic, particularly on the additive and potential synergistic actions of environmental mixtures. We investigated the 24h toxicity of Cu-Zn, Cu-Cd, and Cu-Pb and 96h toxicity of Cd-Pb binary mixtures on the survival of zebrafish larvae. Joint toxicity was predicted and compared using the concentration addition (CA) and independent action (IA) models with different assumptions in the toxic action mode in toxicodynamic processes through single and binary metal mixture tests. Results showed that the CA and IA models presented varying predictive abilities for different metal combinations. For the Cu-Cd and Cd-Pb mixtures, the CA model simulated the observed survival rates better than the IA model. By contrast, the IA model simulated the observed survival rates better than the CA model for the Cu-Zn and Cu-Pb mixtures. These findings revealed that the toxic action mode may depend on the combinations and concentrations of tested metal mixtures. Statistical analysis of the antagonistic or synergistic interactions indicated that synergistic interactions were observed for the Cu-Cd and Cu-Pb mixtures, non-interactions were observed for the Cd-Pb mixtures, and slight antagonistic interactions for the Cu-Zn mixtures. These results illustrated that the CA and IA models are consistent in specifying the interaction patterns of binary metal mixtures. Copyright © 2017 Elsevier B.V. All rights reserved.

Secondhand Smoke-Prevalent Polycyclic Aromatic Hydrocarbon Binary Mixture-Induced Specific Mitogenic and Pro-inflammatory Cell Signaling Events in Lung Epithelial Cells.

PubMed

Osgood, Ross S; Upham, Brad L; Bushel, Pierre R; Velmurugan, Kalpana; Xiong, Ka-Na; Bauer, Alison K

2017-05-01

Low molecular weight polycyclic aromatic hydrocarbons (LMW PAHs; < 206.3 g/mol) are prevalent and ubiquitous environmental contaminants, presenting a human health concern, and have not been as thoroughly studied as the high MW PAHs. LMW PAHs exert their pulmonary effects, in part, through P38-dependent and -independent mechanisms involving cell-cell communication and the production of pro-inflammatory mediators known to contribute to lung disease. Specifically, we determined the effects of two representative LMW PAHs, 1-methylanthracene (1-MeA) and fluoranthene (Flthn), individually and as a binary PAH mixture on the dysregulation of gap junctional intercellular communication (GJIC) and connexin 43 (Cx43), activation of mitogen activated protein kinases (MAPK), and induction of inflammatory mediators in a mouse non-tumorigenic alveolar type II cell line (C10). Both 1-MeA, Flthn, and the binary PAH mixture of 1-MeA and Flthn dysregulated GJIC in a dose and time-dependent manner, reduced Cx43 protein, and activated the following MAPKs: P38, ERK1/2, and JNK. Inhibition of P38 MAPK prevented PAH-induced dysregulation of GJIC, whereas inhibiting ERK and JNK did not prevent these PAHs from dysregulating GJIC indicating a P38-dependent mechanism. A toxicogenomic approach revealed significant P38-dependent and -independent pathways involved in inflammation, steroid synthesis, metabolism, and oxidative responses. Genes in these pathways were significantly altered by the binary PAH mixture when compared with 1-MeA and Flthn alone suggesting interactive effects. Exposure to the binary PAH mixture induced the production and release of cytokines and metalloproteinases from the C10 cells. Our findings with a binary mixture of PAHs suggest that combinations of LMW PAHs may elicit synergistic or additive inflammatory responses which warrant further investigation and confirmation. © The Author 2017. Published by Oxford University Press on behalf of the Society of Toxicology. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

Secondhand Smoke-Prevalent Polycyclic Aromatic Hydrocarbon Binary Mixture-Induced Specific Mitogenic and Pro-inflammatory Cell Signaling Events in Lung Epithelial Cells

PubMed Central

Osgood, Ross S.; Upham, Brad L.; Bushel, Pierre R.; Velmurugan, Kalpana; Xiong, Ka-Na

2017-01-01

Abstract Low molecular weight polycyclic aromatic hydrocarbons (LMW PAHs; < 206.3 g/mol) are prevalent and ubiquitous environmental contaminants, presenting a human health concern, and have not been as thoroughly studied as the high MW PAHs. LMW PAHs exert their pulmonary effects, in part, through P38-dependent and -independent mechanisms involving cell-cell communication and the production of pro-inflammatory mediators known to contribute to lung disease. Specifically, we determined the effects of two representative LMW PAHs, 1-methylanthracene (1-MeA) and fluoranthene (Flthn), individually and as a binary PAH mixture on the dysregulation of gap junctional intercellular communication (GJIC) and connexin 43 (Cx43), activation of mitogen activated protein kinases (MAPK), and induction of inflammatory mediators in a mouse non-tumorigenic alveolar type II cell line (C10). Both 1-MeA, Flthn, and the binary PAH mixture of 1-MeA and Flthn dysregulated GJIC in a dose and time-dependent manner, reduced Cx43 protein, and activated the following MAPKs: P38, ERK1/2, and JNK. Inhibition of P38 MAPK prevented PAH-induced dysregulation of GJIC, whereas inhibiting ERK and JNK did not prevent these PAHs from dysregulating GJIC indicating a P38-dependent mechanism. A toxicogenomic approach revealed significant P38-dependent and -independent pathways involved in inflammation, steroid synthesis, metabolism, and oxidative responses. Genes in these pathways were significantly altered by the binary PAH mixture when compared with 1-MeA and Flthn alone suggesting interactive effects. Exposure to the binary PAH mixture induced the production and release of cytokines and metalloproteinases from the C10 cells. Our findings with a binary mixture of PAHs suggest that combinations of LMW PAHs may elicit synergistic or additive inflammatory responses which warrant further investigation and confirmation. PMID:28329830

Chromonic liquid crystalline nematic phase exhibited in binary mixture of two liquid crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Govindaiah, T. N., E-mail: tngovi.phy@gmail.com; Sreepad, H. R.; Sridhar, K. N.

2015-06-24

A binary mixture of abietic acid and orthophosphoric acid (H{sub 3}PO{sub 4}) exhibits co-existence of biphasic region of Nematic+Isotropic (N+I), lyotropic Nematic (ND) and Smectic-G (SmG) phases. The mixture exhibits N+I, N and SmG phases at different concentrations and at different temperatures. Mixtures with all concentrations of abietic acid exhibit I→N+I→N→SmG phases sequentially when the specimen is cooled from its isotropic melt. These phases have been characterized by using differential scanning calorimetric, X-ray diffraction, and optical texture studies.

Analyte species and concentration identification using differentially functionalized microcantilever arrays and artificial neural networks

DOE Office of Scientific and Technical Information (OSTI.GOV)

Senesac, Larry R; Datskos, Panos G; Sepaniak, Michael J

2006-01-01

In the present work, we have performed analyte species and concentration identification using an array of ten differentially functionalized microcantilevers coupled with a back-propagation artificial neural network pattern recognition algorithm. The array consists of ten nanostructured silicon microcantilevers functionalized by polymeric and gas chromatography phases and macrocyclic receptors as spatially dense, differentially responding sensing layers for identification and quantitation of individual analyte(s) and their binary mixtures. The array response (i.e. cantilever bending) to analyte vapor was measured by an optical readout scheme and the responses were recorded for a selection of individual analytes as well as several binary mixtures. Anmore » artificial neural network (ANN) was designed and trained to recognize not only the individual analytes and binary mixtures, but also to determine the concentration of individual components in a mixture. To the best of our knowledge, ANNs have not been applied to microcantilever array responses previously to determine concentrations of individual analytes. The trained ANN correctly identified the eleven test analyte(s) as individual components, most with probabilities greater than 97%, whereas it did not misidentify an unknown (untrained) analyte. Demonstrated unique aspects of this work include an ability to measure binary mixtures and provide both qualitative (identification) and quantitative (concentration) information with array-ANN-based sensor methodologies.« less

Determination of molecular diffusion coefficient in n-alkane binary mixtures: empirical correlations.

PubMed

De Mezquia, D Alonso; Bou-Ali, M Mounir; Larrañaga, M; Madariaga, J A; Santamaría, C

2012-03-08

In this work we have measured the molecular diffusion coefficient of the n-alkane binary series nC(i)-nC(6), nC(i)-nC(10), and nC(i)-nC(12) at 298 K and 1 atm and a mass fraction of 0.5 by using the so-called sliding symmetric tubes technique. The results show that the diffusion coefficient at this concentration is proportional to the inverse viscosity of the mixture. In addition, we have also measured the diffusion coefficient of the systems nC(12)-nC(6), nC(12)-nC(7), and nC(12)-nC(8) as a function of concentration. From the data obtained, it is shown that the diffusion coefficient of the n-alkane binary mixtures at any concentration can be calculated from the molecular weight of the components and the dynamic viscosity of the corresponding mixture at 50% mass fraction.

Composition measurements of binary mixture droplets by rainbow refractometry.

PubMed

Wilms, J; Weigand, B

2007-04-10

So far, refractive index measurements by rainbow refractometry have been used to determine the temperature of single droplets and ensembles of droplets. Rainbow refractometry is, for the first time, to the best of our knowledge, applied to measure composition histories of evaporating, binary mixture droplets. An evaluation method is presented that makes use of Airy theory and the simultaneous size measurement by Mie scattering imaging. The method further includes an empirical correction function for a certain diameter and refractive index range. The measurement uncertainty was investigated by numerical simulations with Lorenz-Mie theory. For the experiments, an optical levitation setup was used allowing for long measurement periods. Temperature measurements of single-component droplets at different temperature levels are shown to demonstrate the accuracy of rainbow refractometry. Measurements of size and composition histories of binary mixture droplets are presented for two different mixtures. Experimental results show good agreement with numerical results using a rapid-mixing model.

Development and validation of new spectrophotometric ratio H-point standard addition method and application to gastrointestinal acting drugs mixtures.

PubMed

Yehia, Ali M

2013-05-15

New, simple, specific, accurate and precise spectrophotometric technique utilizing ratio spectra is developed for simultaneous determination of two different binary mixtures. The developed ratio H-point standard addition method (RHPSAM) was managed successfully to resolve the spectral overlap in itopride hydrochloride (ITO) and pantoprazole sodium (PAN) binary mixture, as well as, mosapride citrate (MOS) and PAN binary mixture. The theoretical background and advantages of the newly proposed method are presented. The calibration curves are linear over the concentration range of 5-60 μg/mL, 5-40 μg/mL and 4-24 μg/mL for ITO, MOS and PAN, respectively. Specificity of the method was investigated and relative standard deviations were less than 1.5. The accuracy, precision and repeatability were also investigated for the proposed method according to ICH guidelines. Copyright © 2013 Elsevier B.V. All rights reserved.

Development and validation of new spectrophotometric ratio H-point standard addition method and application to gastrointestinal acting drugs mixtures

NASA Astrophysics Data System (ADS)

Yehia, Ali M.

2013-05-01

New, simple, specific, accurate and precise spectrophotometric technique utilizing ratio spectra is developed for simultaneous determination of two different binary mixtures. The developed ratio H-point standard addition method (RHPSAM) was managed successfully to resolve the spectral overlap in itopride hydrochloride (ITO) and pantoprazole sodium (PAN) binary mixture, as well as, mosapride citrate (MOS) and PAN binary mixture. The theoretical background and advantages of the newly proposed method are presented. The calibration curves are linear over the concentration range of 5-60 μg/mL, 5-40 μg/mL and 4-24 μg/mL for ITO, MOS and PAN, respectively. Specificity of the method was investigated and relative standard deviations were less than 1.5. The accuracy, precision and repeatability were also investigated for the proposed method according to ICH guidelines.

Joint acute and endocrine disruptive toxicities of malathion, cypermethrin and prochloraz to embryo-larval zebrafish, Danio rerio.

PubMed

Guo, Dongmei; Wang, Yanhua; Qian, Yongzhong; Chen, Chen; Jiao, Bining; Cai, Leiming; Wang, Qiang

2017-01-01

It remains a daunting challenge to determine ecotoxicological risks of exposure to mixtures of endocrine disrupting chemicals (EDCs) in environmental toxicology. In the present study, we investigated acute and endocrine disruptive toxicities of cypermethrin (CPM), malathion (MAL), prochloraz (PRO) and their binary mixtures of MAL + CPM and MAL + PRO to the early life stages of zebrafish. In the acute lethal toxicity test, three pesticides exhibited different levels of toxicity to zebrafish larvae, and the order of toxicity was as follows: CPM > PRO > MAL. The binary mixture of MAL + CPM displayed a synergistic effect on zebrafish larvae after exposure for 24, 48, 72 and 96 h. However, binary mixture of MAL + PRO showed an antagonistic effect. To evaluate the estrogenic effect, the expression of genes in the hypothalamic-pituitary-gonadal axis was assessed after zebrafish embryos were exposed to CPM, MAL, PRO and their binary mixtures from blastula stage (1 h post-fertilization, 1 hpf) to 14 dpf (14 d post-fertilization). Our data indicated that the transcription patterns of many key genes (vtg1, vtg2, era, erβ1, erβ2, cyp19a1a and cyp19a1b) were affected in hatched zebrafish after exposure to CPM, MAL and PRO. Moreover, following exposure to binary mixtures of 1000 μg/L MAL +4 μg/L CPM and 1000 μg/L MAL +900 μg/L PRO, the gene expressions were significantly changed compared with the individual pesticides. Our data provided a better understanding of bidirectional interactions of toxic response induced by these pesticides. Copyright © 2016 Elsevier Ltd. All rights reserved.

Synergism and Combinatorial Coding for Binary Odor Mixture Perception in Drosophila

PubMed Central

Chakraborty, Tuhin Subhra; Siddiqi, Obaid

2016-01-01

Most odors in the natural environment are mixtures of several compounds. Olfactory receptors housed in the olfactory sensory neurons detect these odors and transmit the information to the brain, leading to decision-making. But whether the olfactory system detects the ingredients of a mixture separately or treats mixtures as different entities is not well understood. Using Drosophila melanogaster as a model system, we have demonstrated that fruit flies perceive binary odor mixtures in a manner that is heavily dependent on both the proportion and the degree of dilution of the components, suggesting a combinatorial coding at the peripheral level. This coding strategy appears to be receptor specific and is independent of interneuronal interactions. PMID:27588303

Harnessing Active Fins to Segregate Nanoparticles from Binary Mixtures

NASA Astrophysics Data System (ADS)

Liu, Ya; Kuksenok, Olga; Bhattacharya, Amitabh; Ma, Yongting; He, Ximin; Aizenberg, Joanna; Balazs, Anna

2014-03-01

One of the challenges in creating high-performance polymeric nanocomposites for optoelectronic applications, such as bilayer solar cells, is establishing effective and facile routes for controlling the properties of interface and segregation of binary particles with hole conductor particles and electron conductor particles. We model nanocomposites that encompass binary particles and binary blends in a microchannel. An array of oscillating microfins is immersed in the fluid and tethered to the floor of the microchannel; the fluid containing mixture of nanoparticles is driven along the channel by an imposed pressure gradient. During the oscillations, the fins with the specific chemical wetting reach the upper fluid when they are upright and are entirely within the lower stream when they are tilted. We introduce specific interaction between the fins and particulates in the solution. Fins can selectively ``catch'' target nanoparticles within the upper fluid stream and then release them into the lower stream. We focus on different modes of fins motion to optimize selective segregation of particles within binary mixture. Our approach provides an effective means of tailoring the properties and ultimate performance of the composites.

An Exercise on Calibration: DRIFTS Study of Binary Mixtures of Calcite and Dolomite with Partially Overlapping Spectral Features

ERIC Educational Resources Information Center

De Lorenzi Pezzolo, Alessandra

2013-01-01

Unlike most spectroscopic calibrations that are based on the study of well-separated features ascribable to the different components, this laboratory experience is especially designed to exploit spectral features that are nearly overlapping. The investigated system consists of a binary mixture of two commonly occurring minerals, calcite and…

Communication: Virial coefficients and demixing in highly asymmetric binary additive hard-sphere mixtures.

PubMed

López de Haro, Mariano; Tejero, Carlos F; Santos, Andrés

2013-04-28

The problem of demixing in a binary fluid mixture of highly asymmetric additive hard spheres is revisited. A comparison is presented between the results derived previously using truncated virial expansions for three finite size ratios with those that one obtains with the same approach in the extreme case in which one of the components consists of point particles. Since this latter system is known not to exhibit fluid-fluid segregation, the similarity observed for the behavior of the critical constants arising in the truncated series in all instances, while not being conclusive, may cast serious doubts as to the actual existence of a demixing fluid-fluid transition in disparate-sized binary additive hard-sphere mixtures.

Microwave dielectric study of polar liquids at 298 K

NASA Astrophysics Data System (ADS)

Maharolkar, Aruna P.; Murugkar, A.; Khirade, P. W.

2018-05-01

Present paper deals with study of microwave dielectric properties like dielectric constant, viscosity, density and refractive index for the binary mixtures of Dimethylsulphoxide (DMSO) and Methanol over the entire concentration range were measured at 298K. The experimental data further used to determine the excess properties viz. excess static dielectric constant, excess molar volume, excess viscosity& derived properties viz. molar refraction&Bruggman factor. The values of excess properties further fitted with Redlich-Kister (R-K Fit) equation to calculate the binary coefficients and standard deviation. The resulting excess parameters are used to indicate the presence of intermolecular interactions and strength of intermolecular interactions between the molecules in the binary mixtures. Excess parameters indicate structure breaking factor in the mixture predominates in the system.

Thermo-acoustical molecular interaction study in binary mixtures of glycerol and ethylene glycol

NASA Astrophysics Data System (ADS)

Kaur, Kirandeep; Juglan, K. C.; Kumar, Harsh

2017-07-01

Ultrasonic velocity, density and viscosity are measured over the entire composition range for binary liquid mixtures of glycerol (CH2OH-CHOH-CH2OH) and ethylene glycol (HOCH2CH2OH) at different temperatures and constant frequency of 2MHz using ultrasonic interferometer, specific gravity bottle and viscometer respectively. Measured experimental values are used to obtained various acoustical parameters such as adiabatic compressibility, acoustic impedance, intermolecular free length, relaxation time, ultrasonic attenuation, effective molar weight, free volume, available volume, molar volume, Wada's constant, Rao's constant, Vander Waal's constant, internal pressure, Gibb's free energy and enthalpy. The variation in acoustical parameters are interpreted in terms of molecular interactions between the components of molecules of binary liquid mixtures.

Effect of stirring on the safety of flammable liquid mixtures.

PubMed

Liaw, Horng-Jang; Gerbaud, Vincent; Chen, Chan-Cheng; Shu, Chi-Min

2010-05-15

Flash point is the most important variable employed to characterize fire and explosion hazard of liquids. The models developed for predicting the flash point of partially miscible mixtures in the literature to date are all based on the assumption of liquid-liquid equilibrium. In real-world environments, however, the liquid-liquid equilibrium assumption does not always hold, such as the collection or accumulation of waste solvents without stirring, where complete stirring for a period of time is usually used to ensure the liquid phases being in equilibrium. This study investigated the effect of stirring on the flash-point behavior of binary partially miscible mixtures. Two series of partially miscible binary mixtures were employed to elucidate the effect of stirring. The first series was aqueous-organic mixtures, including water+1-butanol, water+2-butanol, water+isobutanol, water+1-pentanol, and water+octane; the second series was the mixtures of two flammable solvents, which included methanol+decane, methanol+2,2,4-trimethylpentane, and methanol+octane. Results reveal that for binary aqueous-organic solutions the flash-point values of unstirred mixtures were located between those of the completely stirred mixtures and those of the flammable component. Therefore, risk assessment could be done based on the flammable component flash-point value. However, for the assurance of safety, it is suggested to completely stir those mixtures before handling to reduce the risk. Copyright (c) 2010 Elsevier B.V. All rights reserved.

Selective Encaging of N2O in N2O-N2 Binary Gas Hydrates via Hydrate-Based Gas Separation.

PubMed

Yang, Youjeong; Shin, Donghoon; Choi, Seunghyun; Woo, Yesol; Lee, Jong-Won; Kim, Dongseon; Shin, Hee-Young; Cha, Minjun; Yoon, Ji-Ho

2017-03-21

The crystal structure and guest inclusion behaviors of nitrous oxide-nitrogen (N 2 O-N 2 ) binary gas hydrates formed from N 2 O/N 2 gas mixtures are determined through spectroscopic analysis. Powder X-ray diffraction results indicate that the crystal structure of all the N 2 O-N 2 binary gas hydrates is identified as the structure I (sI) hydrate. Raman spectra for the N 2 O-N 2 binary gas hydrate formed from N 2 O/N 2 (80/20, 60/40, 40/60 mol %) gas mixtures reveal that N 2 O molecules occupy both large and small cages of the sI hydrate. In contrast, there is a single Raman band of N 2 O molecules for the N 2 O-N 2 binary gas hydrate formed from the N 2 O/N 2 (20/80 mol %) gas mixture, indicating that N 2 O molecules are trapped in only large cages of the sI hydrate. From temperature-dependent Raman spectra and the Predictive Soave-Redlich-Kwong (PSRK) model calculation, we confirm the self-preservation of N 2 O-N 2 binary gas hydrates in the temperature range of 210-270 K. Both the experimental measurements and the PSRK model calculations demonstrate the preferential occupation of N 2 O molecules rather than N 2 molecules in the hydrate cages, leading to a possible process for separating N 2 O from gas mixtures via hydrate formation. The phase equilibrium conditions, pseudo-pressure-composition (P-x) diagram, and gas storage capacity of N 2 O-N 2 binary gas hydrates are discussed in detail.

Toxic effect of metal cation binary mixtures to the seaweed Gracilaria domingensis (Gracilariales, Rhodophyta).

PubMed

Mendes, Luiz Fernando; Stevani, Cassius Vinicius; Zambotti-Villela, Leonardo; Yokoya, Nair Sumie; Colepicolo, Pio

2014-01-01

The macroalga Gracilaria domingensis is an important resource for the food, pharmaceutical, cosmetic, and biotechnology industries. G. domingensis is at a part of the food web foundation, providing nutrients and microelements to upper levels. As seaweed storage metals in the vacuoles, they are considered the main vectors to magnify these toxic elements. This work describes the evaluation of the toxicity of binary mixtures of available metal cations based on the growth rates of G. domingensis over a 48-h exposure. The interactive effects of each binary mixture were determined using a toxic unit (TU) concept that was the sum of the relative contribution of each toxicant and calculated using the ratio between the toxicant concentration and its endpoint. Mixtures of Cd(II)/Cu(II) and Zn(II)/Ca(II) demonstrated to be additive; Cu(II)/Zn(II), Cu(II)/Mg(II), Cu(II)/Ca(II), Zn(II)/Mg(II), and Ca(II)/Mg(II) mixtures were synergistic, and all interactions studied with Cd(II) were antagonistic. Hypotheses that explain the toxicity of binary mixtures at the molecular level are also suggested. These results represent the first effort to characterize the combined effect of available metal cations, based on the TU concept on seaweed in a total controlled medium. The results presented here are invaluable to the understanding of seaweed metal cation toxicity in the marine environment, the mechanism of toxicity action and how the tolerance of the organism.

Adsorption and separation of binary and ternary mixtures of SO2, CO2 and N2 by ordered carbon nanotube arrays: grand-canonical Monte Carlo simulations.

PubMed

Rahimi, Mahshid; Singh, Jayant K; Müller-Plathe, Florian

2016-02-07

The adsorption and separation behavior of SO2-CO2, SO2-N2 and CO2-N2 binary mixtures in bundles of aligned double-walled carbon nanotubes is investigated using the grand-canonical Monte Carlo (GCMC) method and ideal adsorbed solution theory. Simulations were performed at 303 K with nanotubes of 3 nm inner diameter and various intertube distances. The results showed that the packing with an intertube distance d = 0 has the highest selectivity for SO2-N2 and CO2-N2 binary mixtures. For the SO2-CO2 case, the optimum intertube distance for having the maximum selectivity depends on the applied pressure, so that at p < 0.8 bar d = 0 shows the highest selectivity and at 0.8 bar < p < 2.5 bar, the highest selectivity belongs to d = 0.5 nm. Ideal adsorbed solution theory cannot predict the adsorption of the binary systems containing SO2, especially when d = 0. As the intertube distance is increased, the ideal adsorbed solution theory based predictions become closer to those of GCMC simulations. Only in the case of CO2-N2, ideal adsorbed solution theory is everywhere in good agreement with simulations. In a ternary mixture of all three gases, the behavior of SO2 and CO2 remains similar to that in a SO2-CO2 binary mixture because of the weak interaction between N2 molecules and CNTs.

Taste Mixture Interactions: Suppression, Additivity, and the Predominance of Sweetness

PubMed Central

Green, Barry G.; Lim, Juyun; Osterhoff, Floor; Blacher, Karen; Nachtigal, Danielle

2010-01-01

Most of what is known about taste interactions has come from studies of binary mixtures. The primary goal of this study was to determine whether asymmetries in suppression between stimuli in binary mixtures predict the perception of tastes in more complex mixtures (e.g., ternary, quaternary mixtures). Also of interest was the longstanding question of whether overall taste intensity derives from the sum of the tastes perceived within a mixture (perceptual additivity) or from the sum of the perceived intensities of the individual stimuli (stimulus additivity). Using the general Labeled Magnitude Scale together with a sip-and-spit procedure, we asked subjects to rate overall taste intensity and the sweetness, sourness, saltiness and bitterness of approximately equi- intense sucrose, NaCl, citric acid and QSO4 stimuli presented alone and in all possible binary, ternary and quaternary mixtures. The results showed a consistent pattern of mixture suppression in which sucrose sweetness tended to be both the least suppressed quality and the strongest suppressor of other tastes. The overall intensity of mixtures was found to be predicted best by perceptual additivity. A second experiment that was designed to rule out potentially confounding effects of the order of taste ratings and the temperature of taste solutions replicated the main findings of the first experiment. Overall, the results imply that mixture suppression favors perception of sweet carbohydrates in foods at the expense of other potentially harmful ingredients, such as high levels of sodium (saltiness) and potential poisons or spoilage (bitterness, sourness). PMID:20800076

Separation Potential for Multicomponent Mixtures: State-of-the Art of the Problem

NASA Astrophysics Data System (ADS)

Sulaberidze, G. A.; Borisevich, V. D.; Smirnov, A. Yu.

2017-03-01

Various approaches used in introducing a separation potential (value function) for multicomponent mixtures have been analyzed. It has been shown that all known potentials do not satisfy the Dirac-Peierls axioms for a binary mixture of uranium isotopes, which makes their practical application difficult. This is mainly due to the impossibility of constructing a "standard" cascade, whose role in the case of separation of binary mixtures is played by the ideal cascade. As a result, the only universal search method for optimal parameters of the separation cascade is their numerical optimization by the criterion of the minimum number of separation elements in it.

Surface tension of binary mixtures of water + N-methyldiethanolamine and ternary mixtures of this amine and water with monoethanolamine, diethanolamine, and 2-amino-2-methyl-1-propanol from 25 to 50 C

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alvarez, E.; Rendo, R.; Sanjurjo, B.

1998-11-01

The surface tension of aqueous solutions of N-methyldiethanolamine and diethanolamine + N-methyldiethanolamine, monoethanolamine + N-methyldiethanolamine and 2-amino-2-methyl-1-propanol + N-methyldiethanolamine was measured at temperatures from 25 C to 50 C. For binary mixtures the concentration range was 0--50 mass % N-methyldiethanolamine, and for the tertiary mixtures the concentration range for each amine was 0--50 mass %. The experimental values were correlated with temperature and mole fraction. The maximum deviation in both cases was always less than 0.5%.

Transport properties of nonelectrolyte mixtures. IX. Viscosity coefficients for acetonitrile and for three mixtures of toluene+acetonitrile from 25 to 100°c at pressures up to 500 MPa

NASA Astrophysics Data System (ADS)

Dymond, J. H.; Awan, M. A.; Glen, N. F.; Isdale, J. D.

1991-05-01

A two-coil self-centering falling-body viscometer has been used to measure viscosity coefficients for acetonitrile and three binary mixtures of toluene+ acetonitrile at 25, 50, 75, and 100°C and pressures up to 500 MPa. The results for acetonitrile can be interpreted by an approach based on hard-sphere theory, with a roughness factor of 1.46. The binary-mixture data are well represented by the Grunberg and Nissan equation with a mixing parameter which is pressure and temperature dependent but composition independent.

Viscosities of nonelectrolyte liquid mixtures. II. Binary mixtures of n-hexane with alkanoates and bromoalkanoates

NASA Astrophysics Data System (ADS)

Oswal, S. L.; Dave, J. P.

1992-11-01

Viscosity measurements are reported for mixtures of ethyl ethanoate, ethyl propionate, ethyl butyrate, ethyl-2-bromopropionate, ethyl-3-bromopropionate, ethyl-2-bromobutyrate, and ethyl-4-bromobutyrate with n-hexane at 303.15 K. The viscosity data have been correlated with equations of Grunberg and Nissan, of McAllister, and of Auslaender. Furthermore, excess Gibbs energies of activation ΔG * E of viscous flow have been calculated with Eyring's theory of absolute reaction rates and values of ΔG * E for the present binary mixtures have been explained in terms of the dipole-dipole interaction in alkanoates and the intramolecular Br...O interaction in bromoalkanoates.

Viscosity minima in binary mixtures of ionic liquids + molecular solvents.

PubMed

Tariq, M; Shimizu, K; Esperança, J M S S; Canongia Lopes, J N; Rebelo, L P N

2015-05-28

The viscosity (η) of four binary mixtures (ionic liquids plus molecular solvents, ILs+MSs) was measured in the 283.15 < T/K < 363.15 temperature range. Different IL/MS combinations were selected in such a way that the corresponding η(T) functions exhibit crossover temperatures at which both pure components present identical viscosity values. Consequently, most of the obtained mixture isotherms, η(x), exhibit clear viscosity minima in the studied T-x range. The results are interpreted using auxiliary molecular dynamics (MD) simulation data in order to correlate the observed η(T,x) trends with the interactions in each mixture, including the balance between electrostatic forces and hydrogen bonding.

Refractive Index Mixing Rules and Excess Infrared Spectra of Binary Mixtures.

PubMed

Baranović, Goran

2017-05-01

Three refractive index mixing rules, Arago-Biot, Lorentz-Lorenz, and Newton, are generalized to complex refractive index and used to define infrared (IR) spectra of the corresponding ideal liquid mixtures. Using the measured optical constants n and k for acetonitrile-water mixtures (Bertie and Lan, 1997) the excess absorbances, A E  =  A obs  -  A ideal , are calculated. Relying upon the well-established properties of the acetonitrile-water mixtures, the interpretation of the excess absorbances is established that is essentially based on the understanding of a liquid as a set of oscillators. The set depends on the composition of the mixture and comprises oscillators as present in the pure components and oscillators perturbed by hydrogen bonding between unlike molecules. The main features of an excess spectrum can be established assuming chemical equilibria among various oscillators. The most informative parts of the spectrum of a yet unstudied binary system can well be observed and even qualitatively explained from the excess absorbance provided: first, a detailed vibrational study of the components has been done; and, second, it is well understood what actually is subtracted from A obs . As examples, the binary mixtures of ethynylbenzene and tetrachloroethylene and 2-ethynylpyridine and tetrachloroethylene are considered.

Combining nitrogen fertilizer with poultry litter in a binary mixture of tall fescue and bermudagrass

USDA-ARS?s Scientific Manuscript database

A common problem when poultry litter is applied to pastures in the southeastern USA is the buildup of soil P because of the difference in N-P-K ratio of the litter and plant requirements. This 2-yr study tested the theory that if the N requirement of a tall fescue-bermudagrass binary mixture is only...

A globally accurate theory for a class of binary mixture models

NASA Astrophysics Data System (ADS)

Dickman, Adriana G.; Stell, G.

The self-consistent Ornstein-Zernike approximation results for the 3D Ising model are used to obtain phase diagrams for binary mixtures described by decorated models, yielding the plait point, binodals, and closed-loop coexistence curves for the models proposed by Widom, Clark, Neece, and Wheeler. The results are in good agreement with series expansions and experiments.

On hydrodynamic phase field models for binary fluid mixtures

NASA Astrophysics Data System (ADS)

Yang, Xiaogang; Gong, Yuezheng; Li, Jun; Zhao, Jia; Wang, Qi

2018-05-01

Two classes of thermodynamically consistent hydrodynamic phase field models have been developed for binary fluid mixtures of incompressible viscous fluids of possibly different densities and viscosities. One is quasi-incompressible, while the other is incompressible. For the same binary fluid mixture of two incompressible viscous fluid components, which one is more appropriate? To answer this question, we conduct a comparative study in this paper. First, we visit their derivation, conservation and energy dissipation properties and show that the quasi-incompressible model conserves both mass and linear momentum, while the incompressible one does not. We then show that the quasi-incompressible model is sensitive to the density deviation of the fluid components, while the incompressible model is not in a linear stability analysis. Second, we conduct a numerical investigation on coarsening or coalescent dynamics of protuberances using the two models. We find that they can predict quite different transient dynamics depending on the initial conditions and the density difference although they predict essentially the same quasi-steady results in some cases. This study thus cast a doubt on the applicability of the incompressible model to describe dynamics of binary mixtures of two incompressible viscous fluids especially when the two fluid components have a large density deviation.

Thermodynamics of concentrated electrolyte mixtures and the prediction of mineral solubilities to high temperatures for mixtures in the system Na-K-Mg-Cl-SO 4-OH-H 2O

NASA Astrophysics Data System (ADS)

Pabalan, Roberto T.; Pitzer, Kenneth S.

1987-09-01

Mineral solubilities in binary and ternary electrolyte mixtures in the system Na-K-Mg-Cl-SO 4-OH-H 2O are calculated to high temperatures using available thermodynamic data for solids and for aqueous electrolyte solutions. Activity and osmotic coefficients are derived from the ion-interaction model of Pitzer (1973, 1979) and co-workers, the parameters of which are evaluated from experimentally determined solution properties or from solubility data in binary and ternary mixtures. Excellent to good agreement with experimental solubilities for binary and ternary mixtures indicate that the model can be successfully used to predict mineral-solution equilibria to high temperatures. Although there are currently no theoretical forms for the temperature dependencies of the various model parameters, the solubility data in ternary mixtures can be adequately represented by constant values of the mixing term θ ij and values of ψ ijk which are either constant or have a simple temperature dependence. Since no additional parameters are needed to describe the thermodynamic properties of more complex electrolyte mixtures, the calculations can be extended to equilibrium studies relevant to natural systems. Examples of predicted solubilities are given for the quaternary system NaCl-KCl-MgCl 2-H 2O.

Modeling CO2 mass transfer in amine mixtures: PZ-AMP and PZ-MDEA.

PubMed

Puxty, Graeme; Rowland, Robert

2011-03-15

The most common method of carbon dioxide (CO(2)) capture is the absorption of CO(2) into a falling thin film of an aqueous amine solution. Modeling of mass transfer during CO(2) absorption is an important way to gain insight and understanding about the underlying processes that are occurring. In this work a new software tool has been used to model CO(2) absorption into aqueous piperazine (PZ) and binary mixtures of PZ with 2-amino-2-methyl-1-propanol (AMP) or methyldiethanolamine (MDEA). The tool solves partial differential and simultaneous equations describing diffusion and chemical reaction automatically derived from reactions written using chemical notation. It has been demonstrated that by using reactions that are chemically plausible the mass transfer in binary mixtures can be fully described by combining the chemical reactions and their associated parameters determined for single amines. The observed enhanced mass transfer in binary mixtures can be explained through chemical interactions occurring in the mixture without need to resort to using additional reactions or unusual transport phenomena such as the "shuttle mechanism".

Microlayered flow structure around an acoustically levitated droplet under a phase-change process.

PubMed

Hasegawa, Koji; Abe, Yutaka; Goda, Atsushi

2016-01-01

The acoustic levitation method (ALM) has found extensive applications in the fields of materials science, analytical chemistry, and biomedicine. This paper describes an experimental investigation of a levitated droplet in a 19.4-kHz single-axis acoustic levitator. We used water, ethanol, water/ethanol mixture, and hexane as test samples to investigate the effect of saturated vapor pressure on the flow field and evaporation process using a high-speed camera. In the case of ethanol, water/ethanol mixtures with initial ethanol fractions of 50 and 70 wt%, and hexane droplets, microlayered toroidal vortexes are generated in the vicinity of the droplet interface. Experimental results indicate the presence of two stages in the evaporation process of ethanol and binary mixture droplets for ethanol content >10%. The internal and external flow fields of the acoustically levitated droplet of pure and binary mixtures are clearly observed. The binary mixture of the levitated droplet shows the interaction between the configurations of the internal and external flow fields of the droplet and the concentration of the volatile fluid. Our findings can contribute to the further development of existing theoretical prediction.

The Phase Behavior of γ-Oryzanol and β-Sitosterol in Edible Oil.

PubMed

Sawalha, Hassan; Venema, Paul; Bot, Arjen; Flöter, Eckhard; Adel, Ruud den; van der Linden, Erik

The phase behavior of binary mixtures of γ-oryzanol and β-sitosterol and ternary mixtures of γ-oryzanol and β-sitosterol in sunflower oil was studied. Binary mixtures of γ-oryzanol and β-sitosterol show double-eutectic behavior. Complex phase behavior with two intermediate mixed solid phases was derived from differential scanning calorimetry (DSC) and small-angle X-ray scattering (SAXS) data, in which a compound that consists of γ-oryzanol and β-sitosterol molecules at a specific ratio can be formed. SAXS shows that the organization of γ-oryzanol and β-sitosterol in the mixed phases is different from the structure of tubules in ternary systems. Ternary mixtures including sunflower oil do not show a sudden structural transition from the compound to a tubule, but a gradual transition occurs as γ-oryzanol and β-sitosterol are diluted in edible oil. The same behavior is observed when melting binary mixtures of γ-oryzanol and β-sitosterol at higher temperatures. This indicates the feasibility of having an organogelling agent in dynamic exchange between solid and liquid phase, which is an essential feature of triglyceride networks.

Molecular Dynamics Simulation Study of the Capacitive Performance of a Binary Mixture of Ionic Liquids near an Onion-like Carbon Electrode.

PubMed

Li, Song; Feng, Guang; Fulvio, Pasquale F; Hillesheim, Patrick C; Liao, Chen; Dai, Sheng; Cummings, Peter T

2012-09-06

An equimolar mixture of 1-methyl-1-propylpyrrolidinium bis(trifluoromethylsulfonyl)imide ([C3mpy][Tf2N]), 1-methyl-1-butylpiperidinium bis(trifluoromethylsulfonyl)imide ([C4mpip][Tf2N]) was investigated by classic molecular dynamics (MD) simulation. Differential scanning calorimetry (DSC) measurements verified that the binary mixture exhibited lower glass transition temperature than either of the pure room-temperature ionic liquids (RTILs). Moreover, the binary mixture gave rise to higher conductivity than the neat RTILs at lower temperature range. In order to study its capacitive performance in supercapacitors, simulations were performed of the mixture, and the neat RTILs used as electrolytes near an onion-like carbon (OLC) electrode at varying temperatures. The differential capacitance exhibited independence of the electrical potential applied for three electrolytes, which is in agreement with previous work on OLC electrodes in a different RTILs. Positive temperature dependence of the differential capacitance was observed, and it was dominated by the electrical double layer (EDL) thickness, which is for the first time substantiated in MD simulation.

Shear viscosity of binary mixtures: The Gay-Berne potential

NASA Astrophysics Data System (ADS)

Khordad, R.

2012-05-01

The Gay-Berne (GB) potential model is an interesting and useful model to study the real systems. Using the potential model, we intend to examine the thermodynamical properties of some anisotropic binary mixtures in two different phases, liquid and gas. For this purpose, we apply the integral equation method and solve numerically the Percus-Yevick (PY) integral equation. Then, we obtain the expansion coefficients of correlation functions to calculate the thermodynamical properties. Finally, we compare our results with the available experimental data [e.g., HFC-125 + propane, R-125/143a, methanol + toluene, benzene + methanol, cyclohexane + ethanol, benzene + ethanol, carbon tetrachloride + ethyl acetate, and methanol + ethanol]. The results show that the GB potential model is capable for predicting the thermodynamical properties of binary mixtures with acceptable accuracy.

Thermal phase diagram of acetamide-benzoic acid and benzoic acid-phthalimide binary systems for solar thermal applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kumar, Rohitash, E-mail: dootrohit1976@gmail.com; Department of Physics & Center for Solar Energy, Indian Institute of Technology Jodhpur, Rajasthan, India 342011, +91-291-2449045; Kumar, Ravindra

2016-05-06

Thermal properties of Acetamide (AM) – Benzoic acid (BA) and Benzoic acid (BA) – Phthalimide (PM) binary eutectic systems are theoretically calculated using thermodynamic principles. We found that the binary systems of AM-BA at 67.6 : 32.4 molar ratio, BA-PM at 89.7 : 10.3 molar ratio form eutectic mixtures with melting temperatures ~ 54.5 °C and 114.3 °C respectively. Calculated latent heat of fusion for these eutectic mixtures are 191 kJ/kg and 146.5 kJ/kg respectively. These melting temperatures and heat of fusions of these eutectic mixtures make them suitable for thermal energy storage applications in solar water heating and solarmore » cooking systems.« less

Study of molecular interactions in binary mixtures of 2-chloro-4'methoxy benzoin with various solvents through ultrasonic speed measurements

NASA Astrophysics Data System (ADS)

Thanuja, B.; Kanakam, C.; Nithya, G.

2013-12-01

Density ( ρ) and ultrasonic velocity ( U), for binary mixtures of 2-chloro-4'-methoxy benzoin with ethanol, chloroform, acetonitrile, benzene and 1,4-dioxane of different compositions have been measured at 298 K and explanation of solute solvent interactions and effect of polarity of the solvent on type of interactions are presented in this paper. From the above data, adiabatic compressibility ( β), intermolecular free length ( L f ) and relative association ( R A ) have been calculated. Other useful parameters such as excess density, excess velocity, excess intermolecular freelength and excess adiabatic compressibility have also been calculated. These parameters have been used to study the nature and extent of intermolecular interactions between component molecules in present binary mixtures.

Thermodynamic Parameters of Cholesteric/Smectic A Transition in Cholesteric Myristate and Its Binary Mixture CM/PCPB

NASA Astrophysics Data System (ADS)

Yurtseven, H.; Dogan, E. Kilit

2018-06-01

Thermodynamic properties of the cholesteryl myristate (CM) and its binary mixture CM/PCPB ( p-pentylphenyl-2-chloro-4( p-pentylbenzoyl)-benzoate) are studied at the concentrations of x PCPB = 0.052 and 0.219 as a function of temperature near the cholosteric/smectic A transition. By analyzing the observed molar volume from the literature, the temperature dependences of the thermal expansion, isothermal compressibility and the difference in the specific heat are calculated and, the Pippard relations are established for those compounds close to the cholesteric/smectic A transition. Predictions of the thermodynamic quantities and the Pippard relations can be examined by the experimental measurements of the CM and its binary mixture of CM/PCPB close to the cholesteric/smectic A transition.

Uniform phases in fluids of hard isosceles triangles: One-component fluid and binary mixtures

NASA Astrophysics Data System (ADS)

Martínez-Ratón, Yuri; Díaz-De Armas, Ariel; Velasco, Enrique

2018-05-01

We formulate the scaled particle theory for a general mixture of hard isosceles triangles and calculate different phase diagrams for the one-component fluid and for certain binary mixtures. The fluid of hard triangles exhibits a complex phase behavior: (i) the presence of a triatic phase with sixfold symmetry, (ii) the isotropic-uniaxial nematic transition is of first order for certain ranges of aspect ratios, and (iii) the one-component system exhibits nematic-nematic transitions ending in critical points. We found the triatic phase to be stable not only for equilateral triangles but also for triangles of similar aspect ratios. We focus the study of binary mixtures on the case of symmetric mixtures: equal particle areas with aspect ratios (κi) symmetric with respect to the equilateral one, κ1κ2=3 . For these mixtures we found, aside from first-order isotropic-nematic and nematic-nematic transitions (the latter ending in a critical point): (i) a region of triatic phase stability even for mixtures made of particles that do not form this phase at the one-component limit, and (ii) the presence of a Landau point at which two triatic-nematic first-order transitions and a nematic-nematic demixing transition coalesce. This phase behavior is analogous to that of a symmetric three-dimensional mixture of rods and plates.

Kirkwood–Buff integrals for ideal solutions

PubMed Central

Ploetz, Elizabeth A.; Bentenitis, Nikolaos; Smith, Paul E.

2010-01-01

The Kirkwood–Buff (KB) theory of solutions is a rigorous theory of solution mixtures which relates the molecular distributions between the solution components to the thermodynamic properties of the mixture. Ideal solutions represent a useful reference for understanding the properties of real solutions. Here, we derive expressions for the KB integrals, the central components of KB theory, in ideal solutions of any number of components corresponding to the three main concentration scales. The results are illustrated by use of molecular dynamics simulations for two binary solutions mixtures, benzene with toluene, and methanethiol with dimethylsulfide, which closely approach ideal behavior, and a binary mixture of benzene and methanol which is nonideal. Simulations of a quaternary mixture containing benzene, toluene, methanethiol, and dimethylsulfide suggest this system displays ideal behavior and that ideal behavior is not limited to mixtures containing a small number of components. PMID:20441282

Silo discharge of binary granular mixtures.

PubMed

Madrid, M; Asencio, K; Maza, D

2017-08-01

We present numerical and experimental results on the mass flow rate during the discharge of three-dimensional silos filled with a bidisperse mixture of grains of different sizes. We analyzed the influence of the ratio between coarse and fine particles on the profile of volume fraction and velocity across the orifice. By using numerical simulations, we have shown that the velocity profile has the same shape as that in the monodisperse case and is insensitive to the composition of the mixture. On the contrary, the volume fraction profile is strongly affected by the composition of the mixture. Assuming that an effective particle size can be introduced to characterize the mixture, we have shown that previous expression for the mass flow rate of monodisperse particles can be used for binary mixtures. A comparison with Beverloo's correlation is also presented.

Coal liquefaction process using pretreatment with a binary solvent mixture

DOEpatents

Miller, R.N.

1986-10-14

An improved process for thermal solvent refining or hydroliquefaction of non-anthracitic coal at elevated temperatures under hydrogen pressure in a hydrogen donor solvent comprises pretreating the coal with a binary mixture of an aromatic hydrocarbon and an aliphatic alcohol at a temperature below 300 C before the hydroliquefaction step. This treatment generally increases both conversion of coal and yields of oil. 1 fig.

Coal liquefaction process using pretreatment with a binary solvent mixture

DOEpatents

Miller, Robert N.

1986-01-01

An improved process for thermal solvent refining or hydroliquefaction of non-anthracitic coal at elevated temperatures under hydrogen pressure in a hydrogen donor solvent comprises pretreating the coal with a binary mixture of an aromatic hydrocarbon and an aliphatic alcohol at a temperature below 300.degree. C. before the hydroliquefaction step. This treatment generally increases both conversion of coal and yields of oil.

Composition measurements of binary mixture droplets by rainbow refractometry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wilms, J.; Weigand, B

2007-04-10

So far, refractive index measurements by rainbow refractometry have been used to determine the temperature of single droplets and ensembles of droplets. Rainbow refractometry is, for the first time, to the best of our knowledge, applied to measure composition histories of evaporating, binary mixture droplets. An evaluation method is presented that makes use of Airy theory and the simultaneous size measurement by Mie scattering imaging. The method further includes an empirical correction function for a certain diameter and refractive index range. The measurement uncertainty was investigated by numerical simulations with Lorenz-Mie theory. For the experiments, an optical levitation setup wasmore » used allowing for long measurement periods. Temperature measurements of single-component droplets at different temperature levels are shown to demonstrate the accuracy of rainbow refractometry. Measurements of size and composition histories of binary mixture droplets are presented for two different mixtures. Experimental results show good agreement with numerical results using a rapid-mixing model.« less

Individual and binary mixture effects of bisphenol A and lignin-derived bisphenol in Daphnia magna under chronic exposure.

PubMed

Li, Dan; Chen, Hongxing; Bi, Ran; Xie, Haibo; Zhou, Yu; Luo, Yongju; Xie, Lingtian

2018-01-01

In recent years, many new chemicals have been synthesized from biomass with an aim for sustainable development by replacing the existing toxic chemicals with those having similar properties and applications. However, the effects of these new chemicals on aquatic organisms remain relatively unknown. In this study, the effects of bisphenol A (BPA) and lignin-derived bisphenol (LD-BP, a BPA analogue) on Daphnia magna were evaluated. The animals were exposed to BPA, LD-BP, and their binary mixture at concentrations (2-2000 μg L -1 ) for 21 days. The expression of various biochemical markers and the effects on growth, molting, and reproduction parameters were examined. The results showed that the weight of daphnids significantly increased after exposure to BPA, LD-BP, and the binary mixture relative to that of the control animals. The activity of superoxide dismutase was significantly inhibited by LD-BP and the binary mixture. At the highest exposure concentration of the binary mixture, the activities of acetylcholinesterase and α-glucosidase, fecundity, and the number of neonates per brood were significantly altered. Our results showed that the effects of BPA and LD-BP on D. magna were generally comparable, except for the effect on the weight at their environmentally relevant concentrations (e.g., <20 μg L -1 ). The effects on the reproduction of D. magna could be mainly due to the shift in energy redistribution under BPA and LD-BP exposures. Our results implied that exposures to both BPA and LD-BP could potentially cause deleterious effects at the population level in D. magna. Copyright © 2017 Elsevier Ltd. All rights reserved.

Method for retorting oil shale

DOEpatents

Shang, Jer-Yu; Lui, A.P.

1985-08-16

The recovery of oil from oil shale is provided in a fluidized bed by using a fluidizing medium of a binary mixture of carbon dioxide and 5 steam. The mixture with a steam concentration in the range of about 20 to 75 volume percent steam provides an increase in oil yield over that achievable by using a fluidizing gas of carbon dioxide or steam alone when the mixture contains higher steam concentrations. The operating parameters for the fluidized bed retorted are essentially the same as those utilized with other gaseous fluidizing mediums with the significant gain being in the oil yield recovered which is attributable solely to the use of the binary mixture of carbon dioxide and steam. 2 figs.

Heterogeneous structure and solvation dynamics of DME/water binary mixtures: A combined spectroscopic and simulation investigation

NASA Astrophysics Data System (ADS)

Das Mahanta, Debasish; Rana, Debkumar; Patra, Animesh; Mukherjee, Biswaroop; Mitra, Rajib Kumar

2018-05-01

Water is often found in (micro)-heterogeneous environments and therefore it is necessary to understand their H-bonded network structure in such altered environments. We explore the structure and dynamics of water in its binary mixture with relatively less polar small biocompatible amphiphilic molecule 1,2-Dimethoxyethane (DME) by a combined spectroscopic and molecular dynamics (MD) simulation study. Picosecond (ps) resolved fluorescence spectroscopy using coumarin 500 as the fluorophore establishes a non-monotonic behaviour of the mixture. Simulation studies also explore the various possible H-bond formations between water and DME. The relative abundance of such different water species manifests the heterogeneity in the mixture.

Viscosity and thermal conductivity of moderately dense gas mixtures.

NASA Technical Reports Server (NTRS)

Wakeham, W. A.; Kestin, J.; Mason, E. A.; Sandler, S. I.

1972-01-01

Derivation of a simple, semitheoretical expression for the initial density dependence of the viscosity and thermal conductivity of gaseous mixtures in terms of the appropriate properties of the pure components and of their interaction quantities. The derivation is based on Enskog's theory of dense gases and yields an equation in which the composition dependence of the linear factor in the density expansion is explicit. The interaction quantities are directly related to those of the mixture extrapolated to zero density and to a universal function valid for all gases. The reliability of the formulation is assessed with respect to the viscosity of several binary mixtures. It is found that the calculated viscosities of binary mixtures agree with the experimental data with a precision which is comparable to that of the most precise measurements.

Influence of the Kinetics of Heat and Mass Transfer in a Binary-Rectification Column on the Realizability Range of its Regimes

NASA Astrophysics Data System (ADS)

Zaeva, M. A.; Tsirlin, A. M.; Sukin, I. A.

2018-05-01

The range of realizable rates of flows in a binary-rectification column in which heat is supplied into the boiler and is removed from the dephlegmator was investigated. It is shown that this range is determined by two characteristic parameters related to the kinetics of heat and mass transfer in the column and the composition of the mixture subjected to separation. The limiting capabilities of a cascade of two binary-rectification columns for the separation of a ternary mixture in it were considered. The conditions for an optimum sequence of separation of a mixture in this cascade and for a consistent arrangement of its heat and mass exchange surfaces and the relation between the ultimate production rate of the cascade and the total heat losses in it were determined.

Influence of the Kinetics of Heat and Mass Transfer in a Binary-Rectification Column on the Realizability Range of its Regimes

NASA Astrophysics Data System (ADS)

Zaeva, M. A.; Tsirlin, A. M.; Sukin, I. A.

2018-03-01

The range of realizable rates of flows in a binary-rectification column in which heat is supplied into the boiler and is removed from the dephlegmator was investigated. It is shown that this range is determined by two characteristic parameters related to the kinetics of heat and mass transfer in the column and the composition of the mixture subjected to separation. The limiting capabilities of a cascade of two binary-rectification columns for the separation of a ternary mixture in it were considered. The conditions for an optimum sequence of separation of a mixture in this cascade and for a consistent arrangement of its heat and mass exchange surfaces and the relation between the ultimate production rate of the cascade and the total heat losses in it were determined.

Mixing and demixing of binary mixtures of polar chiral active particles.

PubMed

Ai, Bao-Quan; Shao, Zhi-Gang; Zhong, Wei-Rong

2018-05-17

We study a binary mixture of polar chiral (counterclockwise or clockwise) active particles in a two-dimensional box with periodic boundary conditions. Besides the excluded volume interactions between particles, the particles are also subjected to the polar velocity alignment. From the extensive Brownian dynamics simulations, it is found that the particle configuration (mixing or demixing) is determined by the competition between the chirality difference and the polar velocity alignment. When the chirality difference competes with the polar velocity alignment, the clockwise particles aggregate in one cluster and the counterclockwise particles aggregate in the other cluster; thus, the particles are demixed and can be separated. However, when the chirality difference or the polar velocity alignment is dominant, the particles are mixed. Our findings could be used for the experimental pursuit of the separation of binary mixtures of chiral active particles.

Ultrasonic studies of intermolecular interactions in binary mixtures of 4-methoxy benzoin with various solvents: Excess molar functions of ultrasonic parameters at different concentrations and in different solvents.

PubMed

Thanuja, B; Nithya, G; Kanagam, Charles C

2012-11-01

Density (ρ), ultrasonic velocity (U), for the binary mixtures of 4-methoxy benzoin (4MB) with ethanol, chloroform, acetonitrile, benzene, and di-oxane were measured at 298K. The solute-solvent interactions and the effect of the polarity of the solvent on the type of intermolecular interactions are discussed here. From the above data, adiabatic compressibility (β), intermolecular free length (L(f)), acoustic impedance (Z), apparent molar volume (Ø), relative association (RA) have been calculated. Other useful parameters such as excess density, excess velocity and excess adiabatic compressibility have also been calculated. These parameters were used to study the nature and extent of intermolecular interactions between component molecules in the binary mixtures. Copyright © 2012 Elsevier B.V. All rights reserved.

Multisubstrate biodegradation kinetics of naphthalene, phenanthrene, and pyrene mixtures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guha, S.; Peters, C.A.; Jaffe, P.R.

Biodegradation kinetics of naphthalene, phenanthrene and pyrene were studied in sole-substrate systems, and in binary and ternary mixtures to examine substrate interactions. The experiments were conducted in aerobic batch aqueous systems inoculated with a mixed culture that had been isolated from soils contaminated with polycyclic aromatic hydrocarbons (PAHs). Monod kinetic parameters and yield coefficients for the individual parameters and yield coefficients for the individual compounds were estimated from substrate depletion and CO{sub 2} evolution rate data in sole-substrate experiments. In all three binary mixture experiments, biodegradation kinetics were comparable to the sole-substrate kinetics. In the ternary mixture, biodegradation of naphthalenemore » was inhibited and the biodegradation rates of phenanthrene and pyrene were enhanced. A multisubstrate form of the Monod kinetic model was found to adequately predict substrate interactions in the binary and ternary mixtures using only the parameters derived from sole-substrate experiments. Numerical simulations of biomass growth kinetics explain the observed range of behaviors in PAH mixtures. In general, the biodegradation rates of the more degradable and abundant compounds are reduced due to competitive inhibition, but enhanced biodegradation of the more recalcitrant PAHs occurs due to simultaneous biomass growth on multiple substrates. In PAH-contaminated environments, substrate interactions may be very large due to additive effects from the large number of compounds present.« less

Properties of L-ascorbic acid in water and binary aqueous mixtures of D-glucose and D-fructose at different temperatures

NASA Astrophysics Data System (ADS)

Sharma, Ravi; Thakur, R. C.; Sani, Balwinder; Kumar, Harsh

2017-12-01

Using density and sound velocity partial molar volumes, partial molar adiabatic compressibilities, partial molar expansibilities and structure of L-ascorbic acid have been determined in water and aqueous mixtures of D-glucose and D-fructose at different concentrations and temperatures. Masson's equation was used to analyze the measured data. The obtained parameters have been interpreted in terms of solute-solute and solute-solvent interactions. It is found that the L-ascorbic acid acts as structure breaker in water as well in binary studied mixtures.

Rheological characterizations of concentrated binary gum mixtures with xanthan gum and galactomannans.

PubMed

Jo, Wonjun; Bak, June Ha; Yoo, Byoungseung

2018-03-20

The steady and dynamic shear rheological properties of binary gum mixtures with xanthan gum (XG) and galactomannans (guar gum (GG) and locust bean gum (LBG)) were examined in a concentrated solution (1% w/w) as a function of gum mixing ratio (100/0, 75/25, 50/50, and 0/100). All samples, except for individual GG and LBG, showed high shear-thinning behavior with yield stress. The values of flow (K, η a,50 , and σ oc ) and dynamic rheological parameters (G' and G″) of XG-GG and XG-LBG mixtures were significantly higher compared to XG alone, indicating that the flow and viscoelastic properties of binary gum mixtures were greatly affected by the addition of GG and LBG. The maximum elasticity synergistic interaction for XG-galactomannans mixtures was observed at a mixing ratio of 50/50, showing a greatly positive deviation between measured and calculated values of G'. These results suggest that the synergistic effect of GG and LBG addition on rheological properties of XG appears to be due to intermolecular interaction occurred between XG and galactomannans, as confirmed by dynamic rheological properties. Copyright © 2018 Elsevier B.V. All rights reserved.

Microlayered flow structure around an acoustically levitated droplet under a phase-change process

PubMed Central

Hasegawa, Koji; Abe, Yutaka; Goda, Atsushi

2016-01-01

The acoustic levitation method (ALM) has found extensive applications in the fields of materials science, analytical chemistry, and biomedicine. This paper describes an experimental investigation of a levitated droplet in a 19.4-kHz single-axis acoustic levitator. We used water, ethanol, water/ethanol mixture, and hexane as test samples to investigate the effect of saturated vapor pressure on the flow field and evaporation process using a high-speed camera. In the case of ethanol, water/ethanol mixtures with initial ethanol fractions of 50 and 70 wt%, and hexane droplets, microlayered toroidal vortexes are generated in the vicinity of the droplet interface. Experimental results indicate the presence of two stages in the evaporation process of ethanol and binary mixture droplets for ethanol content >10%. The internal and external flow fields of the acoustically levitated droplet of pure and binary mixtures are clearly observed. The binary mixture of the levitated droplet shows the interaction between the configurations of the internal and external flow fields of the droplet and the concentration of the volatile fluid. Our findings can contribute to the further development of existing theoretical prediction. PMID:28725723

Redox States of Initial Atmospheres Outgassed on Rocky Planets and Planetesimals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schaefer, Laura; Fegley, Bruce Jr., E-mail: lschaefer@asu.edu

2017-07-10

The Earth and other rocky planets and planetesimals in the solar system formed through the mixing of materials from various radial locations in the solar nebula. This primordial material likely had a range of oxidation states as well as bulk compositions and volatile abundances. We investigate the oxygen fugacity produced by the outgassing of mixtures of solid meteoritic material, which approximate the primitive nebular materials. We find that the gas composition and oxygen fugacity of binary and ternary mixtures of meteoritic materials vary depending on the proportion of reduced versus oxidized material, and also find that mixtures using differentiated materialsmore » do not show the same oxygen fugacity trends as those using similarly reduced but undifferentiated materials. We also find that simply mixing the gases produced by individual meteoritic materials together does not correctly reproduce the gas composition or oxygen fugacity of the binary and ternary mixtures. We provide tabulated fits for the oxygen fugacities of all of the individual materials and binary mixtures that we investigate. These values may be useful in planetary formation models, models of volatile transport on planetesimals or meteorite parent bodies, or models of trace element partitioning during metal-silicate fractionation.« less

A wire length minimization approach to ocular dominance patterns in mammalian visual cortex

NASA Astrophysics Data System (ADS)

Chklovskii, Dmitri B.; Koulakov, Alexei A.

2000-09-01

The primary visual area (V1) of the mammalian brain is a thin sheet of neurons. Because each neuron is dominated by either right or left eye one can treat V1 as a binary mixture of neurons. The spatial arrangement of neurons dominated by different eyes is known as the ocular dominance (OD) pattern. We propose a theory for OD patterns based on the premise that they are evolutionary adaptations to minimize the length of intra-cortical connections. Thus, the existing OD patterns are obtained by solving a wire length minimization problem. We divide all the neurons into two classes: right- and left-eye dominated. We find that if the number of connections of each neuron with the neurons of the same class differs from that with the other class, the segregation of neurons into monocular regions indeed reduces the wire length. The shape of the regions depends on the relative number of neurons in the two classes. If both classes are equally represented we find that the optimal OD pattern consists of alternating stripes. If one class is less numerous than the other, the optimal OD pattern consists of patches of the underrepresented (ipsilateral) eye dominated neurons surrounded by the neurons of the other class. We predict the transition from stripes to patches when the fraction of neurons dominated by the ipsilateral eye is about 40%. This prediction agrees with the data in macaque and Cebus monkeys. Our theory can be applied to other binary cortical systems.

Ideal gas solubilities and solubility selectivities in a binary mixture of room-temperature ionic liquids.

PubMed

Finotello, Alexia; Bara, Jason E; Narayan, Suguna; Camper, Dean; Noble, Richard D

2008-02-28

This study focuses on the solubility behaviors of CO2, CH4, and N2 gases in binary mixtures of imidazolium-based room-temperature ionic liquids (RTILs) using 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([C2mim][Tf2N]) and 1-ethyl-3-methylimidazolium tetrafluoroborate ([C2mim][BF4]) at 40 degrees C and low pressures (approximately 1 atm). The mixtures tested were 0, 25, 50, 75, 90, 95, and 100 mol % [C2mim][BF4] in [C2mim][Tf2N]. Results show that regular solution theory (RST) can be used to describe the gas solubility and selectivity behaviors in RTIL mixtures using an average mixture solubility parameter or an average measured mixture molar volume. Interestingly, the solubility selectivity, defined as the ratio of gas mole fractions in the RTIL mixture, of CO2 with N2 or CH4 in pure [C2mim][BF4] can be enhanced by adding 5 mol % [C2mim][Tf2N].

Pervaporative stripping of acetone, butanol and ethanol to improve ABE fermentation.

PubMed

Jitesh, K; Pangarkar, V G; Niranjan, K

2000-01-01

Acetone-butanol-ethanol fermentation by anaerobic bacterium C. acetobutylicum is a potential source for feedstock chemicals. The problem of product induced inhibition makes this fermentation economically infeasible. Pervaporation is studied as an effective separation technique to remove the toxic inhibitory products. Various membranes like Styrene Butadiene Rubber (SBR), Ethylene Propylene Diene Rubber (EPDM), plain Poly Dimethyl Siloxane (PDMS) and silicalite filled PDMS were studied for the removal of acetone, butanol and ethanol, from binary aqueous mixtures and from a quaternary mixture. It was found that the overall performance of PDMS filled with 15% w/w of silicalite was the best for removal of butanol in binary mixture study. SBR performance was best for the quaternary mixture studied.

Transport properties of nonelectrolyte liquid mixtures. VIII. Viscosity coefficients for toluene and for three mixtures of toluene + hexane from 25 to 100°C at pressures up to 500 MPa

NASA Astrophysics Data System (ADS)

Dymond, J. H.; Awan, M. A.; Glen, N. F.; Isdale, J. D.

1991-03-01

Viscosity coefficients measured using a two-coil self-centering falling-body viscometer are reported for toluene and three binary mixtures of toluene + n-hexane at 25, 50, 75, and 100°C at pressures up to 500 MPa. The data for a given composition at different temperatures and pressures are correlated very satisfactorily by a plot of reduced viscosity η * versus log V', where V'= V· V 0(TR)/V0(T) and V 0 represents a characteristic volume. The binary mixture data are well represented by the Grunberg and Nissan equation with a mixing parameter which is pressure dependent but composition and temperature independent.

Dielectric properties of binary mixtures of methyl iso butyl ketone and amino silicone oil

NASA Astrophysics Data System (ADS)

Shah, K. N.; Rana, V. A.; Trivedi, C. M.; Vankar, H. P.

2017-05-01

Dielectric permittivity ɛ*(ω) = ɛ' - jɛ″ of the binary mixtures of the methyl iso butyl ketone and amino silicone oil in the frequency range 100 Hz to 2 MHz were measured using precision LCR meter at 305.15 K. Relative complex permittivity spectra in the frequency range 100 Hz to 2 MHz, of the mixture solutions of varying concentrations is reported. Determined values of the permittivity at optical frequency of all the samples are also reported. The dielectric parameters are used to gain information about the effect of concentration variation of components of the mixtures on the dielectric properties. It also provides the information about electrode polarization phenomena taking place under the low frequency A.C. electric field.

Preferential solvation of lysozyme in dimethyl sulfoxide/water binary mixture probed by terahertz spectroscopy.

PubMed

Das, Dipak Kumar; Patra, Animesh; Mitra, Rajib Kumar

2016-09-01

We report the changes in the hydration dynamics around a model protein hen egg white lysozyme (HEWL) in water-dimethyl sulfoxide (DMSO) binary mixture using THz time domain spectroscopy (TTDS) technique. DMSO molecules get preferentially solvated at the protein surface, as indicated by circular dichroism (CD) and Fourier transform infrared (FTIR) study in the mid-infrared region, resulting in a conformational change in the protein, which consequently modifies the associated hydration dynamics. As a control we also study the collective hydration dynamics of water-DMSO binary mixture and it is found that it follows a non-ideal behavior owing to the formation of DMSO-water clusters. It is observed that the cooperative dynamics of water at the protein surface does follow the DMSO-mediated conformational modulation of the protein. Copyright © 2016 Elsevier B.V. All rights reserved.

Raman bandshape analysis on CH and CSC stretching modes of dimethyl sulfoxide in liquid binary mixture: comparative study with quantum-chemical calculations.

PubMed

Upadhyay, Ganesh; Gomti Devi, Th

2014-12-10

The interacting nature of dimethyl sulfoxide (DMSO) in binary mixtures has been carried out on CH and CSC stretching modes of vibration using chloroform (CLF), chloroform-d (CLFd), acetonitrile (ACN) and acetonitrile-d3 (ACNd) solvents. Peak frequencies of both the stretching modes show blue shift with the increase in solvent concentration. Variation of Raman bandwidth with the solvent concentration was discussed using different mechanisms. Ab initio calculation for geometry optimization and vibrational wavenumber calculation have been performed on monomer and dimer structures of DMSO to explain the experimentally observed Raman spectra. Theoretically calculated values are found in good agreement with the experimental results. Vibrational and reorientational relaxation times have been studied corresponding to solvent concentrations to elucidate the interacting mechanisms of binary mixtures. Copyright © 2014 Elsevier B.V. All rights reserved.

Binary Phase Behavior of Saturated-Unsaturated Mixed-Acid Triacylglycerols-A Review.

PubMed

Zhang, Lu; Ueno, Satoru; Sato, Kiyotaka

2018-06-01

Most natural lipids contain a complex mixture of individual triacylglycerols (TAGs). An in-depth knowledge of the mixing behavior of TAGs is necessary for the rational design and engineering of food materials. The binary phase diagram of TAGs is a simplified model that can be explored to help foster an understanding of the phase behavior of complex fats and oils. This article reviews recent research on the binary phase behavior of saturated-unsaturated mixed-acid TAGs, with special emphasis on the stearicunsaturated and palmitic-unsaturated diacid TAGs. The occurrence of polymorphic forms and mutual solubility of TAG mixtures are strongly related to the glycerol conformation of the saturated-oleic diacid TAGs; it appears to be most influenced by the chain-length mismatch in saturated-elaidic diacid TAGs. In addition, the polymorphism of pure enantiomers and racemic mixture of chiral TAGs was also reviewed, while the effect of chirality on mixing behavior was discussed.

The toxicity of binary mixture of Cu (II) ion and phenols on Tetrahymena thermophila.

PubMed

Luo, Hui; Li, Xi; Fang, Tingting; Liu, Peng; Zhang, Chaocan; Xie, Hao; Sun, Enjie

2015-03-01

The toxicity of binary mixture of Cu(2+) and phenols (phenol; o-nitrophenol; m-nitrophenol; p-nitrophenol) was evaluated using Tetrahymena thermophila as the model organism, by microcalorimetry, optical density, field emission scanning electron microscope (FESEM) and attenuated total reflection-Fourier transform infrared spectroscopy (ATR-FTIR). The growth curves and metabolic properties of Tetrahymena exposed to Cu(2+) and phenols were monitored by microcalorimetry. Binary mixture toxicity changed with the concentration of Cu(2+)/phenols and the order of toxicity was Cu(2+)/phenol

Comparative study on the selectivity of various spectrophotometric techniques for the determination of binary mixture of fenbendazole and rafoxanide.

PubMed

Saad, Ahmed S; Attia, Ali K; Alaraki, Manal S; Elzanfaly, Eman S

2015-11-05

Five different spectrophotometric methods were applied for simultaneous determination of fenbendazole and rafoxanide in their binary mixture; namely first derivative, derivative ratio, ratio difference, dual wavelength and H-point standard addition spectrophotometric methods. Different factors affecting each of the applied spectrophotometric methods were studied and the selectivity of the applied methods was compared. The applied methods were validated as per the ICH guidelines and good accuracy; specificity and precision were proven within the concentration range of 5-50 μg/mL for both drugs. Statistical analysis using one-way ANOVA proved no significant differences among the proposed methods for the determination of the two drugs. The proposed methods successfully determined both drugs in laboratory prepared and commercially available binary mixtures, and were found applicable for the routine analysis in quality control laboratories. Copyright © 2015 Elsevier B.V. All rights reserved.

Study of complex permittivity spectra of binary mixtures of 2-chloroaniline and methanol in frequency range 10 KHz to 2 MHz at different temperatures

NASA Astrophysics Data System (ADS)

Shah, N. S.; Vankar, H. P.; Rana, V. A.

2017-05-01

The complex relative dielectric function ɛ*(ω)=ɛ'-jɛ″ of the binary mixture of 2-chloroaniline(2-CA) and methanol (MeOH) were measured using precision LCR meter in the frequency range of 10 KHz to 2 MHz The measurements were carried out at eight different temperatures and five different concentrations of 2-CA and MeOH. The loss tangent peaks were observed in the studied frequency range for all the binary mixtures. From the loss tangent peaks electrode polarization relaxation time were evaluated. In the plot of real part of complex permittivity against frequency, at different temperatures for 2-CA (54.54%) + MeOH (45.45%) and 2-CA (27.27%) + MeOH (72.72%)and 100% MeOH systems permittivity inversion effect was observed.

Study of intermolecular interactions in binary mixtures of 2'-chloro-4-methoxy-3-nitro benzil in various solvents and at different concentrations by the measurement of acoustic properties.

PubMed

Nithya, G; Thanuja, B; Kanagam, Charles C

2013-01-01

Density (ρ), ultrasonic velocity (u), adiabatic compressibility (β), apparent molar volume (Ø), acoustic impedance (Z), intermolecular free length (L(f)), relative association (RA) of binary mixtures of 2'-chloro-4-methoxy-3-nitro benzil (abbreviated as 2CBe) in ethanol, acetonitrile, chloroform, dioxane and benzene were measured at different concentrations at 298 K. Several useful parameters such as excess density, excess ultrasonic velocity, excess adiabatic compressibility, excess apparent molar volume, excess acoustic impedance and excess intermolecular free length have been calculated. These parameters are used to explain the nature of intermolecular interactions taking place in the binary mixture. The above study is useful in understanding the solute--solvent interactions occurring in different concentrations at room temperature. Copyright © 2012 Elsevier B.V. All rights reserved.

Spectroscopic and Chemometric Analysis of Binary and Ternary Edible Oil Mixtures: Qualitative and Quantitative Study.

PubMed

Jović, Ozren; Smolić, Tomislav; Primožič, Ines; Hrenar, Tomica

2016-04-19

The aim of this study was to investigate the feasibility of FTIR-ATR spectroscopy coupled with the multivariate numerical methodology for qualitative and quantitative analysis of binary and ternary edible oil mixtures. Four pure oils (extra virgin olive oil, high oleic sunflower oil, rapeseed oil, and sunflower oil), as well as their 54 binary and 108 ternary mixtures, were analyzed using FTIR-ATR spectroscopy in combination with principal component and discriminant analysis, partial least-squares, and principal component regression. It was found that the composition of all 166 samples can be excellently represented using only the first three principal components describing 98.29% of total variance in the selected spectral range (3035-2989, 1170-1140, 1120-1100, 1093-1047, and 930-890 cm(-1)). Factor scores in 3D space spanned by these three principal components form a tetrahedral-like arrangement: pure oils being at the vertices, binary mixtures at the edges, and ternary mixtures on the faces of a tetrahedron. To confirm the validity of results, we applied several cross-validation methods. Quantitative analysis was performed by minimization of root-mean-square error of cross-validation values regarding the spectral range, derivative order, and choice of method (partial least-squares or principal component regression), which resulted in excellent predictions for test sets (R(2) > 0.99 in all cases). Additionally, experimentally more demanding gas chromatography analysis of fatty acid content was carried out for all specimens, confirming the results obtained by FTIR-ATR coupled with principal component analysis. However, FTIR-ATR provided a considerably better model for prediction of mixture composition than gas chromatography, especially for high oleic sunflower oil.

Wetting phenomenon in the liquid-vapor phase coexistence of a partially miscible Lennard-Jones binary mixture

NASA Astrophysics Data System (ADS)

Ramírez-Santiago, Guillermo; Díaz-Herrera, Enrique; Moreno Razo, José A.

2004-03-01

We have carried out extensive equilibrium MD simulations to study wetting phenomena in the liquid-vapor phase coexistence of a partially miscible binary LJ mixture. We find that in the temperature range 0.60 ≤ T^* < 0.80, the system separates forming a liquid A-liquid B interface in coexistence with the vapor phase. At higher temperatures, 0.80 ≤ T^* < 1.25 the liquid phases are wet by the vapor phase. By studying the behavior of the surface tension as a function of temperature we estimate the wetting transition temperature (WTT) to be T^*_w≃ 0.80. The adsorption of molecules at the liquid-liquid interface shows a discontinuity at about T^*≃ 0.79 suggesting that the wetting transition is a first order phase transition. These results are in agreement with some experiments carried out in fluid binary mixtures. In addition, we estimated the consolute temperature to be T^* _cons≃ 1.25. The calculated phase diagram of the mixture suggest the existence of a tricritical point.

Implementation of Ultrasonic Sensing for High Resolution Measurement of Binary Gas Mixture Fractions

PubMed Central

Bates, Richard; Battistin, Michele; Berry, Stephane; Bitadze, Alexander; Bonneau, Pierre; Bousson, Nicolas; Boyd, George; Bozza, Gennaro; Crespo-Lopez, Olivier; Riva, Enrico Da; Degeorge, Cyril; Deterre, Cecile; DiGirolamo, Beniamino; Doubek, Martin; Favre, Gilles; Godlewski, Jan; Hallewell, Gregory; Hasib, Ahmed; Katunin, Sergey; Langevin, Nicolas; Lombard, Didier; Mathieu, Michel; McMahon, Stephen; Nagai, Koichi; Pearson, Benjamin; Robinson, David; Rossi, Cecilia; Rozanov, Alexandre; Strauss, Michael; Vitek, Michal; Vacek, Vaclav; Zwalinski, Lukasz

2014-01-01

We describe an ultrasonic instrument for continuous real-time analysis of the fractional mixture of a binary gas system. The instrument is particularly well suited to measurement of leaks of a high molecular weight gas into a system that is nominally composed of a single gas. Sensitivity < 5 × 10−5 is demonstrated to leaks of octaflouropropane (C3F8) coolant into nitrogen during a long duration (18 month) continuous study. The sensitivity of the described measurement system is shown to depend on the difference in molecular masses of the two gases in the mixture. The impact of temperature and pressure variances on the accuracy of the measurement is analysed. Practical considerations for the implementation and deployment of long term, in situ ultrasonic leak detection systems are also described. Although development of the described systems was motivated by the requirements of an evaporative fluorocarbon cooling system, the instrument is applicable to the detection of leaks of many other gases and to processes requiring continuous knowledge of particular binary gas mixture fractions. PMID:24961217

Novel spectrophotometric methods for simultaneous determination of timolol and dorzolamide in their binary mixture.

PubMed

Lotfy, Hayam Mahmoud; Hegazy, Maha A; Rezk, Mamdouh R; Omran, Yasmin Rostom

2014-05-21

Two smart and novel spectrophotometric methods namely; absorbance subtraction (AS) and amplitude modulation (AM) were developed and validated for the determination of a binary mixture of timolol maleate (TIM) and dorzolamide hydrochloride (DOR) in presence of benzalkonium chloride without prior separation, using unified regression equation. Additionally, simple, specific, accurate and precise spectrophotometric methods manipulating ratio spectra were developed and validated for simultaneous determination of the binary mixture namely; simultaneous ratio subtraction (SRS), ratio difference (RD), ratio subtraction (RS) coupled with extended ratio subtraction (EXRS), constant multiplication method (CM) and mean centering of ratio spectra (MCR). The proposed spectrophotometric procedures do not require any separation steps. Accuracy, precision and linearity ranges of the proposed methods were determined and the specificity was assessed by analyzing synthetic mixtures of both drugs. They were applied to their pharmaceutical formulation and the results obtained were statistically compared to that of a reported spectrophotometric method. The statistical comparison showed that there is no significant difference between the proposed methods and the reported one regarding both accuracy and precision. Copyright © 2014 Elsevier B.V. All rights reserved.

Separating Iso-Propanol-Toluene mixture by azeotropic distillation

NASA Astrophysics Data System (ADS)

Iqbal, Asma; Ahmad, Syed Akhlaq

2018-05-01

The separation of Iso-Propanol-Toluene azeotropic mixture using Acetone as an entrainer has been simulated on Aspen Plus software package using rigorous methods. Calculations of the vapor-liquid equilibrium for the binary system are done using UNIQUAC-RK model which gives a good agreement with the experimental data reported in literature. The effects of the Reflux ratio (RR), distillate-to-feed molar ratio (D/F), feed stage, solvent feed stage, Total no. of stages and solvent feed temperature on the product purities and recoveries are studied to obtain their optimum values that give the maximum purity and recovery of products. The configuration consists of 20 theoretical stages with an equimolar feed of binary mixture. The desired separation of binary mixture has been achieved at the feed stage and an entrainer feeding stage of 15 and 12 respectively with the reflux ratios of 2.5 and 4.0, and D/F ratio of 0.75 and 0.54 respectively in the two columns. The simulation results thus obtained are useful to setup the optimal column configuration of the azeotropic distillation process.

Antiandrogenic activity of phthalate mixtures: Validity of concentration addition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Christen, Verena; Crettaz, Pierre; Oberli-Schrämmli, Aurelia

2012-03-01

Phthalates and bisphenol A have very widespread use leading to significant exposure of humans. They are suspected to interfere with the endocrine system, including the androgen, estrogen and the thyroid hormone system. Here we analyzed the antiandrogenic activity of six binary, and one ternary mixture of phthalates exhibiting complete antiandrogenic dose–response curves, and binary mixtures of phthalates and bisphenol A at equi-effective concentrations of EC{sub 10}, EC{sub 25} and EC{sub 50} in MDA-kb2 cells. Mixture activity followed the concentration addition (CA) model with a tendency to synergism at high and antagonism at low concentrations. Isoboles and the toxic unit approachmore » (TUA) confirmed the additive to synergistic activity of the binary mixtures BBP + DBP, DBP + DEP and DEP + BPA at high concentrations. Both methods indicate a tendency to antagonism for the EC{sub 10} mixtures BBP + DBP, BBP + DEP and DBP + DEP, and the EC{sub 25} mixture of DBP + BPA. A ternary mixture revealed synergism at the EC{sub 50}, and weak antagonistic activity at the EC{sub 25} level by the TUA. A mixture of five phthalates representing a human urine composition and reflecting exposure to corresponding parent compounds showed no antiandrogenic activity. Our study demonstrates that CA is an appropriate concept to account for mixture effects of antiandrogenic phthalates and bisphenol A. The interaction indicates a departure from additivity to antagonism at low concentrations, probably due to interaction with the androgen receptor and/or cofactors. This study emphasizes that a risk assessment of phthalates should account for mixture effects by applying the CA concept. -- Highlights: ► Antiandrogenic activity of mixtures of 2 and 3 phthalates are assessed in MDA-kb2 cells. ► Mixture activities followed the concentration addition model. ► A tendency to synergism at high and antagonism at low levels occurred.« less

The virial coefficients of hard hypersphere binary mixtures

NASA Astrophysics Data System (ADS)

Enciso, E.; Almarza, N. G.; Gonzalez, M. A.; Bermejo, F. J.

The third, fourth and fifth virial coefficients of hard hypersphere binary mixtures with dimensionality d = 4, 5 have been calculated for size ratios R ≥0.1, R ı σ22 / σ11 , where σ ii is the diameter of component i . The composition independent partial virial coefficients have been evaluated by Monte Carlo integration of the corresponding Mayer modified star diagrams. The results are compared with the predictions of Santos, S., Yuste, S. B., and Lopez de Haro, M., 1999, Molec. Phys ., 96 , 1 of the equation of state of a multicomponent mixture of hard hyperspheres, and the good agreement gives strong support to the validity of that recipe.

Ion-water wires in imidazolium-based ionic liquid/water solutions induce unique trends in density.

PubMed

Ghoshdastidar, Debostuti; Senapati, Sanjib

2016-03-28

Ionic liquid/water binary mixtures are rapidly gaining popularity as solvents for dissolution of cellulose, nucleobases, and other poorly water-soluble biomolecules. Hence, several studies have focused on measuring the thermophysical properties of these versatile mixtures. Among these, 1-ethyl-3-methylimidazolium ([emim]) cation-based ILs containing different anions exhibit unique density behaviours upon addition of water. While [emim][acetate]/water binary mixtures display an unusual rise in density with the addition of low-to-moderate amounts of water, those containing the [trifluoroacetate] ([Tfa]) anion display a sluggish decrease in density. The density of [emim][tetrafluoroborate] ([emim][BF4])/water mixtures, on the other hand, declines rapidly in close accordance with the experimental reports. Here, we unravel the structural basis underlying this unique density behavior of [emim]-based IL/water mixtures using all-atom molecular dynamics (MD) simulations. The results revealed that the distinct nature of anion-water hydrogen bonded networks in the three systems was a key in modulating the observed unique density behaviour. Vast expanses of uninterrupted anion-water-anion H-bonded stretches, denoted here as anion-water wires, induced significant structuring in [emim][Ac]/water mixtures that resulted in the density rise. Conversely, the presence of intermittent large water clusters disintegrated the anion-water wires in [emim][Tfa]/water and [emim][BF4]/water mixtures to cause a monotonic density decrease. The differential nanostructuring affected the dynamics of the solutions proportionately, with the H-bond making and breaking dynamics found to be greatly retarded in [emim][Ac]/water mixtures, while it exhibited a faster relaxation in the other two binary solutions.

Improving the de-agglomeration and dissolution of a poorly water soluble drug by decreasing the agglomerate strength of the cohesive powder.

PubMed

Allahham, Ayman; Stewart, Peter J; Das, Shyamal C

2013-11-30

Influence of ternary, poorly water-soluble components on the agglomerate strength of cohesive indomethacin mixtures during dissolution was studied to explore the relationship between agglomerate strength and extent of de-agglomeration and dissolution of indomethacin (Ind). Dissolution profiles of Ind from 20% Ind-lactose binary mixtures, and ternary mixtures containing additional dibasic calcium phosphate (1% or 10%; DCP), calcium sulphate (10%) and talc (10%) were determined. Agglomerate strength distributions were estimated by Monte Carlo simulation of particle size, work of cohesion and packing fraction distributions. The agglomerate strength of Ind decreased from 1.19 MPa for the binary Ind mixture to 0.84 MPa for 1DCP:20Ind mixture and to 0.42 MPa for 1DCP:2Ind mixture. Both extent of de-agglomeration, demonstrated by the concentration of the dispersed indomethacin distribution, and extent of dispersion, demonstrated by the particle size of the dispersed indomethacin, were in descending order of 1DCP:2Ind>1DCP:20Ind>binary Ind. The addition of calcium sulphate dihydrate and talc also reduced the agglomerate strength and improved de-agglomeration and dispersion of indomethacin. While not definitively causal, the improved de-agglomeration and dispersion of a poorly water soluble drug by poorly water soluble components was related to the agglomerate strength of the cohesive matrix during dissolution. Copyright © 2013 Elsevier B.V. All rights reserved.

Hierarchically self-assembled hexagonal honeycomb and kagome superlattices of binary 1D colloids.

PubMed

Lim, Sung-Hwan; Lee, Taehoon; Oh, Younghoon; Narayanan, Theyencheri; Sung, Bong June; Choi, Sung-Min

2017-08-25

Synthesis of binary nanoparticle superlattices has attracted attention for a broad spectrum of potential applications. However, this has remained challenging for one-dimensional nanoparticle systems. In this study, we investigate the packing behavior of one-dimensional nanoparticles of different diameters into a hexagonally packed cylindrical micellar system and demonstrate that binary one-dimensional nanoparticle superlattices of two different symmetries can be obtained by tuning particle diameter and mixing ratios. The hexagonal arrays of one-dimensional nanoparticles are embedded in the honeycomb lattices (for AB 2 type) or kagome lattices (for AB 3 type) of micellar cylinders. The maximization of free volume entropy is considered as the main driving force for the formation of superlattices, which is well supported by our theoretical free energy calculations. Our approach provides a route for fabricating binary one-dimensional nanoparticle superlattices and may be applicable for inorganic one-dimensional nanoparticle systems.Binary mixtures of 1D particles are rarely observed to cooperatively self-assemble into binary superlattices, as the particle types separate into phases. Here, the authors design a system that avoids phase separation, obtaining binary superlattices with different symmetries by simply tuning the particle diameter and mixture composition.

Additive and synergistic antiandrogenic activities of mixtures of azol fungicides and vinclozolin

DOE Office of Scientific and Technical Information (OSTI.GOV)

Christen, Verena; Crettaz, Pierre; Fent, Karl, E-mail: karl.fent@fhnw.ch

Objective: Many pesticides including pyrethroids and azole fungicides are suspected to have an endocrine disrupting property. At present, the joint activity of compound mixtures is only marginally known. Here we tested the hypothesis that the antiandrogenic activity of mixtures of azole fungicides can be predicted by the concentration addition (CA) model. Methods: The antiandrogenic activity was assessed in MDA-kb2 cells. Following assessing single compounds activities mixtures of azole fungicides and vinclozolin were investigated. Interactions were analyzed by direct comparison between experimental and estimated dose–response curves assuming CA, followed by an analysis by the isobole method and the toxic unit approach.more » Results: The antiandrogenic activity of pyrethroids deltamethrin, cypermethrin, fenvalerate and permethrin was weak, while the azole fungicides tebuconazole, propiconazole, epoxiconazole, econazole and vinclozolin exhibited strong antiandrogenic activity. Ten binary and one ternary mixture combinations of five antiandrogenic fungicides were assessed at equi-effective concentrations of EC{sub 25} and EC{sub 50}. Isoboles indicated that about 50% of the binary mixtures were additive and 50% synergistic. Synergism was even more frequently indicated by the toxic unit approach. Conclusion: Our data lead to the conclusion that interactions in mixtures follow the CA model. However, a surprisingly high percentage of synergistic interactions occurred. Therefore, the mixture activity of antiandrogenic azole fungicides is at least additive. Practice: Mixtures should also be considered for additive antiandrogenic activity in hazard and risk assessment. Implications: Our evaluation provides an appropriate “proof of concept”, but whether it equally translates to in vivo effects should further be investigated. - Highlights: • Humans are exposed to pesticide mixtures such as pyrethroids and azole fungicides. • We assessed the antiandrogenicity of pyrethroids and azole fungizides. • Many azole fungicides showed significant antiandrogenic activity . • Many binary mixtures of antiandrogenic azole fungicides showed synergistic interactions. • Concentration addition of pesticides in mixtures should be considered.« less

Strong cooperative effect of oppositely charged surfactant mixtures on their adsorption and packing at the air-water interface and interfacial water structure.

PubMed

Nguyen, Khoi T; Nguyen, Tuan D; Nguyen, Anh V

2014-06-24

Remarkable adsorption enhancement and packing of dilute mixtures of water-soluble oppositely-charged surfactants, sodium dodecyl sulfate (SDS) and dodecyl amine hydrochloride (DAH), at the air-water interface were observed by using sum frequency generation spectroscopy and tensiometry. The interfacial water structure was also observed to be significantly influenced by the SDS-DAH mixtures, differently from the synergy of the single surfactants. Most strikingly, the obtained spectroscopic evidence suggests that the interfacial hydrophobic alkyl chains of the binary mixtures assemble differently from those of single surfactants. This study highlights the significance of the cooperative interaction between the headgroups of oppositely charged binary surfactant systems and subsequently provides some insightful observations about the molecular structure of the air-aqueous interfacial water molecules and, more importantly, about the packing nature of the surfactant hydrophobic chains of dilute SDS-DAH mixtures of concentration below 1% of the CMC.

Dielectric relaxation and hydrogen bonding interaction in xylitol-water mixtures using time domain reflectometry

NASA Astrophysics Data System (ADS)

Rander, D. N.; Joshi, Y. S.; Kanse, K. S.; Kumbharkhane, A. C.

2016-01-01

The measurements of complex dielectric permittivity of xylitol-water mixtures have been carried out in the frequency range of 10 MHz-30 GHz using a time domain reflectometry technique. Measurements have been done at six temperatures from 0 to 25 °C and at different weight fractions of xylitol (0 < W X ≤ 0.7) in water. There are different models to explain the dielectric relaxation behaviour of binary mixtures, such as Debye, Cole-Cole or Cole-Davidson model. We have observed that the dielectric relaxation behaviour of binary mixtures of xylitol-water can be well described by Cole-Davidson model having an asymmetric distribution of relaxation times. The dielectric parameters such as static dielectric constant and relaxation time for the mixtures have been evaluated. The molecular interaction between xylitol and water molecules is discussed using the Kirkwood correlation factor ( g eff ) and thermodynamic parameter.

Molecular interactions and structures in ethylene glycol-ethanol and ethylene glycol-water solutions at 303 K on densities, viscosities, and refractive indices data

NASA Astrophysics Data System (ADS)

Deosarkar, S. D.; Ghatbandhe, A. S.

2014-01-01

Molecular interactions and structural fittings in binary ethylene glycol + ethanol (EGE, x EG = 0.4111-0.0418) and ethylene glycol + water (EGW, x EG = 0.1771-0.0133) mixtures were studied through the measurement of densities (ρ), viscosities (η), and refractive indices ( n D ) at 303.15 K. Excess viscosities (η E ), molar volumes ( V m ), excess molar volumes ( V {/m E }), and molar retractions ( R M ) of the both binary systems were computed from measured properties. The measured and computed properties have been used to understand the molecular interactions in unlike solvents and structural fittings in these binary mixtures.

Dielectric properties of benzylamine in 1,2,6-hexanetriol mixture using time domain reflectometry technique

NASA Astrophysics Data System (ADS)

Swami, M. B.; Hudge, P. G.; Pawar, V. P.

The dielectric properties of binary mixtures of benzylamine-1,2,6-hexantriol mixtures at different volume fractions of 1,2,6-hexanetriol have been measured using Time Domain Reflectometry (TDR) technique in the frequency range of 10 MHz to 30 GHz. Complex permittivity spectra were fitted using Havriliak-Negami equation. By using least square fit method the dielectric parameters such as static dielectric constant (ɛ0), dielectric constant at high frequency (ɛ∞), relaxation time τ (ps) and relaxation distribution parameter (β) were extracted from complex permittivity spectra at 25∘C. The intramolecular interaction of different molecules has been discussed using the Kirkwood correlation factor, Bruggeman factor. The Kirkwood correlation factor (gf) and effective Kirkwood correlation factor (geff) indicate the dipole ordering of the binary mixtures.

Metastable liquid lamellar structures in binary and ternary mixtures of Lennard-Jones fluids

NASA Astrophysics Data System (ADS)

Díaz-Herrera, Enrique; Ramírez-Santiago, Guillermo; Moreno Razo, José A.

2004-03-01

We have carried out extensive equilibrium MD simulations to investigate the Liquid-Vapor coexistence in partially miscible binary and ternary mixtures LJ fluids. We have studied in detail the time evolution of the density profiles and the interfacial properties in a temperature region of the phase diagram where the condensed phase is demixed. The composition of the mixtures are fixed, 50% for the binary mixture and 33.33% for the ternary mixture. The results of the simulations clearly indicate that in the range of temperatures 78 < T < 102 ^oK,--in the scale of argon-- the system evolves towards a metastable alternated liquid-liquid lamellar state in coexistence with its vapor phase. These states can be achieved if the initial configuration is fully disordered, that is, when the particles of the fluids are randomly placed on the sites of an FCC crystal or the system is completely mixed. As temperature decreases these states become very well defined and more stable in time. We find that below 90 ^oK, the alternated liquid-liquid lamellar state remains alive for 80 ns, in the scale of argon, the longest simulation we have carried out. Nonetheless, we believe that in this temperature region these states will be alive for even much longer times.

Viscous slip coefficients for binary gas mixtures measured from mass flow rates through a single microtube

NASA Astrophysics Data System (ADS)

Yamaguchi, H.; Takamori, K.; Perrier, P.; Graur, I.; Matsuda, Y.; Niimi, T.

2016-09-01

The viscous slip coefficient for helium-argon binary gas mixture is extracted from the experimental values of the mass flow rate through a microtube. The mass flow rate is measured by the constant-volume method. The viscous slip coefficient was obtained by identifying the measured mass flow rate through a microtube with the corresponding analytical expression, which is a function of the Knudsen number. The measurements were carried out in the slip flow regime where the first-order slip boundary condition can be applied. The measured viscous slip coefficients of binary gas mixtures exhibit a concave function of the molar ratio of the mixture, showing a similar profile with numerical results. However, from the detailed comparison between the measured and numerical values with the complete and incomplete accommodation at a surface, it is inappropriate to estimate the viscous slip coefficient for the mixture numerically by employing separately measured tangential momentum accommodation coefficient for each component. The time variation of the molar ratio in the downstream chamber was measured by sampling the gas from the chamber using the quadrupole mass spectrometer. In our measurements, it is indicated that the volume flow rate of argon is larger than that of helium because of the difference in the tangential momentum accommodation coefficient.

Birthdays and the Binary System: A Magical Mixture.

ERIC Educational Resources Information Center

Karp, Karen S.; Ronau, Robert N.

1997-01-01

Presents an activity involving the use of students' birth dates. Activity includes a classic binary representation of numerical values. In the Green Machine, Sorting Cards, and Window Cards, students observe, describe, and analyze patterns. (PVD)

QSAR prediction of additive and non-additive mixture toxicities of antibiotics and pesticide.

PubMed

Qin, Li-Tang; Chen, Yu-Han; Zhang, Xin; Mo, Ling-Yun; Zeng, Hong-Hu; Liang, Yan-Peng

2018-05-01

Antibiotics and pesticides may exist as a mixture in real environment. The combined effect of mixture can either be additive or non-additive (synergism and antagonism). However, no effective predictive approach exists on predicting the synergistic and antagonistic toxicities of mixtures. In this study, we developed a quantitative structure-activity relationship (QSAR) model for the toxicities (half effect concentration, EC 50 ) of 45 binary and multi-component mixtures composed of two antibiotics and four pesticides. The acute toxicities of single compound and mixtures toward Aliivibrio fischeri were tested. A genetic algorithm was used to obtain the optimized model with three theoretical descriptors. Various internal and external validation techniques indicated that the coefficient of determination of 0.9366 and root mean square error of 0.1345 for the QSAR model predicted that 45 mixture toxicities presented additive, synergistic, and antagonistic effects. Compared with the traditional concentration additive and independent action models, the QSAR model exhibited an advantage in predicting mixture toxicity. Thus, the presented approach may be able to fill the gaps in predicting non-additive toxicities of binary and multi-component mixtures. Copyright © 2018 Elsevier Ltd. All rights reserved.

Pycnonuclear reaction rates for binary ionic mixtures

NASA Technical Reports Server (NTRS)

Ichimaru, S.; Ogata, S.; Van Horn, H. M.

1992-01-01

Through a combination of compositional scaling arguments and examinations of Monte Carlo simulation results for the interparticle separations in binary-ionic mixture (BIM) solids, we have derived parameterized expressions for the BIM pycnonuclear rates as generalizations of those in one-component solids obtained previously by Salpeter and Van Horn and by Ogata et al. We have thereby discovered a catalyzing effect of the heavier elements, which enhances the rates of reactions among the lighter elements when the charge ratio exceeds a critical value of approximately 2.3.

Solubility of pioglitazone hydrochloride in binary mixtures of polyethylene glycol 400 with ethanol, propylene glycol, N-methyl-2-pyrrolidone, and water at 25 degrees C.

PubMed

Jouyban, Abolghasem; Soltanpour, Shahla

2010-09-01

The solubility of pioglitazone hydrochloride in binary mixtures of polyethylene glycol 400 with ethanol, N-methyl-2-pyrrolidone, propylene glycol, and water at 25 degrees C are reported. The generated data are fitted to the Jouyban-Acree model and the mean relative deviations are 2.6%, 1.5%, 5.8%, and 7.4%, respectively for ethanol, N-methyl-2-pyrrolidone, propylene glycol, and water.

Instability of a solidifying binary mixture

NASA Technical Reports Server (NTRS)

Antar, B. N.

1982-01-01

An analysis is performed on the stability of a solidifying binary mixture due to surface tension variation of the free liquid surface. The basic state solution is obtained numerically as a nonstationary function of time. Due to the time dependence of the basic state, the stability analysis is of the global type which utilizes a variational technique. Also due to the fact that the basic state is a complex function of both space and time, the stability analysis is performed through numerical means.

Soret motion in non-ionic binary molecular mixtures

NASA Astrophysics Data System (ADS)

Leroyer, Yves; Würger, Alois

2011-08-01

We study the Soret coefficient of binary molecular mixtures with dispersion forces. Relying on standard transport theory for liquids, we derive explicit expressions for the thermophoretic mobility and the Soret coefficient. Their sign depends on composition, the size ratio of the two species, and the ratio of Hamaker constants. Our results account for several features observed in experiment, such as a linear variation with the composition; they confirm the general rule that small molecules migrate to the warm, and large ones to the cold.

A Novel Approach for Evaluating Carbamate Mixtures for Dose Additivity

EPA Science Inventory

Two mathematical approaches were used to test the hypothesis ofdose-addition for a binary and a seven-chemical mixture ofN-methyl carbamates, toxicologically similar chemicals that inhibit cholinesterase (ChE). In the more novel approach, mixture data were not included in the ana...

Grafting of vinyl acetate-ethylacrylate binary monomer mixture onto guar gum.

PubMed

Singh, Vandana; Singh, Angela; Joshi, Sneha; Malviya, Tulika

2016-03-01

Present article reports on guar gum (GG) functionalization through graftcopolymerization of vinylacetate (VAC) and ethylacrylate (EA) from their binary mixtures. The potassium persulfate/ascorbic acid (KPS/AA) redox initiator system has been used for the binary grafting under the previously optimized conditions for VAC grafting at guar gum. The concentration of ascorbic acid (AA), persulfate (KPS), and grafting temperature were varied to optimize the binary grafting. A preliminary investigation revealed that the copolymer has excellent ability to capture Hg(II) from aqueous solution. It was observed that the optimum % grafting sample (CP3) was best at Hg(II) adsorption. CP3 and mercury loaded CP3 (CP3-Hg) have been extensively characterized using Fourier transform infrared spectroscopy (FTIR), Scanning electron microscopy (SEM), and Thermo gravimetric analysis (TGA) and a plausible mechanism for the grafting has been proposed. Copyright © 2015 Elsevier B.V. All rights reserved.

Distribution of short block copolymer chains in Binary Blends of Block Copolymers Having Hydrogen Bonding

NASA Astrophysics Data System (ADS)

Kwak, Jongheon; Han, Sunghyun; Kim, Jin Kon

2014-03-01

A binary mixture of two block copolymers whose blocks are capable of forming the hydrogen bonding allows one to obtain various microdomains that could not be expected for neat block copolymer. For instance, the binary blend of symmetric polystyrene-block-poly(2-vinylpyridine) copolymer (PS-b-P2VP) and polystyrene-block-polyhydroxystyrene copolymer (PS-b-PHS) blends where the hydrogen bonding occurred between P2VP and PHS showed hexagonally packed (HEX) cylindrical and body centered cubic (BCC) spherical microdomains. To know the exact location of short block copolymer chains at the interface, we synthesized deuterated polystyrene-block-polyhydroxystyrene copolymer (dPS-b-PHS) and prepared a binary mixture with PS-b-P2VP. We investigate, via small angle X-ray scattering (SAXS) and neutron reflectivity (NR), the exact location of shorter dPS block chain near the interface of the microdomains.

Dielectric and conformational studies of hydrogen bonded 2-ethoxyethanol and ethyl methyl ketone system

NASA Astrophysics Data System (ADS)

Pattebahadur, Kanchan. L.; Deshmukh, S. D.; Mohod, A. G.; Undre, P. B.; Patil, S. S.; Khirade, P. W.

2018-05-01

The Dielectric constant, density and refractive index of binary mixture of 2-ethoxy ethanol (2-EE) with ethyl methyl ketone (EMK) including those of the pure liquids were measured for 11 concentrations at 25°C temperature. The experimental data is used to calculate the Excess molar volume, Excess dielectric constant, Kirkwood correlation factor and Bruggemann factor. The excess parameters results were fitted to the Redlich-Kister type polynomial equation to derive its fitting coefficient. The Kirkwood correlation factor of the mixture has been discussed to yield information about solute solvent interaction. The Bruggeman plot shows a deviation from linearity. The FT-IR spectra of pure and their binary mixtures are also studied.

Domain wall suppression in trapped mixtures of Bose-Einstein condensates

NASA Astrophysics Data System (ADS)

Pepe, Francesco V.; Facchi, Paolo; Florio, Giuseppe; Pascazio, Saverio

2012-08-01

The ground-state energy of a binary mixture of Bose-Einstein condensates can be estimated for large atomic samples by making use of suitably regularized Thomas-Fermi density profiles. By exploiting a variational method on the trial densities the energy can be computed by explicitly taking into account the normalization condition. This yields analytical results and provides the basis for further improvement of the approximation. As a case study, we consider a binary mixture of 87Rb atoms in two different hyperfine states in a double-well potential and discuss the energy crossing between density profiles with different numbers of domain walls, as the number of particles and the interspecies interaction vary.

Thermophysical properties of N, N-dimethylacetamide mixtures with n-butanol

NASA Astrophysics Data System (ADS)

Maharolkar, Aruna P.; Murugkar, A. G.; Khirade, P. W.; Mehrotra, S. C.

2017-09-01

The refraction, dielectric, viscosity, density, data of the binary mixtures of N, N-dimethylacetamide (DMA) with n-butanol at 308.15 and 313.15 K. The measured parameters used to obtain derived properties like Bruggeman factor, molar refraction and excess static dielectric constant, excess inverse relaxation time, excess molar volume and excess viscosity, excess molar refraction. The variation in magnitude with composition and temperature of these quantities has been used to discuss the type, strength and nature of binary interactions. Results confirm that there are strong hydrogen-bond interactions between unlike molecules of DMA+ n-butanol mixtures and that 1: 1 complexes are formed and strength of intermolecular interaction increases with temperature.

Fragility and glass transition for binary mixtures of 1,2-propanediol and LiBF4

NASA Astrophysics Data System (ADS)

Terashima, Y.; Mori, M.; Sugimoto, N.; Takeda, K.

2014-04-01

The fragility and glass transition for binary mixtures of 1,2-propanediol and LiBF4 were investigated by measuring the heating rate dependence of glass transition temperature (Tg) using differential scanning calorimetry. With increasing LiBF4 mole fraction, x, up to 0.25, fragility, m, increased rapidly from 53 to 85, and then remained approximately unchanged for x > 0.25. The concentration dependences of Tg and heat capacity jump at Tg also showed anomalies around x = 0.25. We suggest this mixture transformed from a moderate to quite fragile liquid at x = 0.25 because of a structural change from a hydrogen-bonding- to ionic-interaction-dominant system.

Dynamics of dense granular flows of small-and-large-grain mixtures in an ambient fluid.

PubMed

Meruane, C; Tamburrino, A; Roche, O

2012-08-01

Dense grain flows in nature consist of a mixture of solid constituents that are immersed in an ambient fluid. In order to obtain a good representation of these flows, the interaction mechanisms between the different constituents of the mixture should be considered. In this article, we study the dynamics of a dense granular flow composed of a binary mixture of small and large grains immersed in an ambient fluid. In this context, we extend the two-phase approach proposed by Meruane et al. [J. Fluid Mech. 648, 381 (2010)] to the case of flowing dense binary mixtures of solid particles, by including in the momentum equations a constitutive relation that describes the interaction mechanisms between the solid constituents in a dense regime. These coupled equations are solved numerically and validated by comparing the numerical results with experimental measurements of the front speed of gravitational granular flows resulting from the collapse, in ambient air or water, of two-dimensional granular columns that consisted of mixtures of small and large spherical particles of equal mass density. Our results suggest that the model equations include the essential features that describe the dynamics of grains flows of binary mixtures in an ambient fluid. In particular, it is shown that segregation of small and large grains can increase the front speed because of the volumetric expansion of the flow. This increase in flow speed is damped by the interaction forces with the ambient fluid, and this behavior is more pronounced in water than in air.

The effects of binary UV filter mixtures on the midge Chironomus riparius.

PubMed

Ozáez, Irene; Morcillo, Gloria; Martínez-Guitarte, José-Luis

2016-06-15

Organic ultraviolet (UV) filters are used in a wide variety of products, including cosmetics, to prevent damage from UV light in tissues and industrial materials. Their extensive use has raised concerns about potential adverse effects in human health and aquatic ecosystems that accumulate these pollutants. To increase sun radiation protection, UV filters are commonly used in mixtures. Here, we studied the toxicity of binary mixtures of 4-methylbenzylidene camphor (4MBC), octyl-methoxycinnamate (OMC), and benzophenone-3 (BP-3), by evaluating the larval mortality of Chironomus riparius. Also molecular endpoints have been analyzed, including alterations in the expression levels of a gene related with the endocrine system (EcR, ecdysone receptor) and a gene related with the stress response (hsp70, heat shock protein 70). The results showed that the mortality caused by binary mixtures was similar to that observed for each compound alone; however, some differences in LC50 were observed between groups. Gene expression analysis showed that EcR mRNA levels increased in the presence of 0.1mg/L 4MBC but returned to normal levels after exposure to mixtures of 4MBC with 0.1, 1, and 10mg/L of BP-3 or OMC. In contrast, the hsp70 mRNA levels increased after exposure to the combinations tested of 4MBC and BP-3 or OMC mixtures. These data suggest that 4MBC, BP-3, and OMC may have antagonist effects on EcR gene transcription and a synergistic effect on hsp70 gene activation. This is the first experimental study to show the complex patterned effects of UV filter mixtures on invertebrates. The data suggest that the interactions within these chemicals mixtures are complex and show diverse effects on various endpoints. Copyright © 2016 Elsevier B.V. All rights reserved.

METALLURGICAL PROGRAMS: CALCULATION OF MASS FROM VOLUME, DENSITY OF MIXTURES, AND CONVERSION OF ATOMIC TO WEIGHT PERCENT

NASA Technical Reports Server (NTRS)

Degroh, H.

1994-01-01

The Metallurgical Programs include three simple programs which calculate solutions to problems common to metallurgical engineers and persons making metal castings. The first program calculates the mass of a binary ideal (alloy) given the weight fractions and densities of the pure components and the total volume. The second program calculates the densities of a binary ideal mixture. The third program converts the atomic percentages of a binary mixture to weight percentages. The programs use simple equations to assist the materials staff with routine calculations. The Metallurgical Programs are written in Microsoft QuickBASIC for interactive execution and have been implemented on an IBM PC-XT/AT operating MS-DOS 2.1 or higher with 256K bytes of memory. All instructions needed by the user appear as prompts as the software is used. Data is input using the keyboard only and output is via the monitor. The Metallurgical programs were written in 1987.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alhroob, M.; Boyd, G.; Hasib, A.

Precision ultrasonic measurements in binary gas systems provide continuous real-time monitoring of mixture composition and flow. Using custom micro-controller-based electronics, we have developed an ultrasonic instrument, with numerous potential applications, capable of making continuous high-precision sound velocity measurements. The instrument measures sound transit times along two opposite directions aligned parallel to - or obliquely crossing - the gas flow. The difference between the two measured times yields the gas flow rate while their average gives the sound velocity, which can be compared with a sound velocity vs. molar composition look-up table for the binary mixture at a given temperature andmore » pressure. The look-up table may be generated from prior measurements in known mixtures of the two components, from theoretical calculations, or from a combination of the two. We describe the instrument and its performance within numerous applications in the ATLAS experiment at the CERN Large Hadron Collider (LHC). The instrument can be of interest in other areas where continuous in-situ binary gas analysis and flowmetry are required. (authors)« less

Refractive index, molar refraction and comparative refractive index study of propylene carbonate binary liquid mixtures.

PubMed

Wankhede, Dnyaneshwar Shamrao

2012-06-01

Refractive indices (n) have been experimentally determined for the binary liquid-liquid mixtures of Propylene carbonate (PC) (1) with benzene, ethylbenzene, o-xylene and p-xylene (2) at 298.15, 303.15 and 308.15 K over the entire mole fraction range. The experimental values of n are utilised to calculate deviation in refractive index (Δn), molar refraction (R) and deviation in molar refraction (ΔR). A comparative study of Arago-Biot (A-B), Newton (NW), Eyring and John (E-J) equations for determining refractive index of a liquid has been carried out to test their validity for all the binary mixtures over the entire composition range at 298.15 K. Comparison of various mixing relations is represented in terms of average deviation (AVD). The Δn and ΔR values have been fitted to Redlich-Kister equation at 298.15 K and standard deviations have been calculated. The results are discussed in terms of intermolecular interactions present amongst the components.

Physical compatibility of binary and ternary mixtures of morphine and methadone with other drugs for parenteral administration in palliative care.

PubMed

Destro, Massimo; Ottolini, Luca; Vicentini, Lorenza; Boschetti, Silvia

2012-10-01

The parenteral administration of combinations of drugs is often necessary in palliative medicine, particularly in the terminal stage of life, when patients are no longer able to take medication orally. The use of infusers to administer continuous subcutaneous infusions is a well-established practice in the palliative care setting and enables several drugs to be given simultaneously, avoiding the need for repeated administrations and the effects of peaks and troughs in the doses of medication. The method is also appreciated by patients and caregivers in the home care setting because the devices and infusion sites are easy to manage. Despite their frequent use, however, the mixtures of drugs adopted in clinical practice are sometimes not supported by reliable data concerning their chemical and physical compatibility. The present study investigates the chemical compatibility of binary mixtures (morphine with ketorolac) and the physical compatibility of binary (morphine or methadone with ketorolac) or ternary mixtures (morphine with ketorolac and/or haloperidol, and/or dexamethasone, and/or metoclopramide, and/or hyoscine butylbromide) with a view to reducing the aleatory nature of the empirical use of such combinations, thereby increasing their safety and clinical appropriateness.

An odor interaction model of binary odorant mixtures by a partial differential equation method.

PubMed

Yan, Luchun; Liu, Jiemin; Wang, Guihua; Wu, Chuandong

2014-07-09

A novel odor interaction model was proposed for binary mixtures of benzene and substituted benzenes by a partial differential equation (PDE) method. Based on the measurement method (tangent-intercept method) of partial molar volume, original parameters of corresponding formulas were reasonably displaced by perceptual measures. By these substitutions, it was possible to relate a mixture's odor intensity to the individual odorant's relative odor activity value (OAV). Several binary mixtures of benzene and substituted benzenes were respectively tested to establish the PDE models. The obtained results showed that the PDE model provided an easily interpretable method relating individual components to their joint odor intensity. Besides, both predictive performance and feasibility of the PDE model were proved well through a series of odor intensity matching tests. If combining the PDE model with portable gas detectors or on-line monitoring systems, olfactory evaluation of odor intensity will be achieved by instruments instead of odor assessors. Many disadvantages (e.g., expense on a fixed number of odor assessors) also will be successfully avoided. Thus, the PDE model is predicted to be helpful to the monitoring and management of odor pollutions.

Lubrication model for evaporation of binary sessile drops

NASA Astrophysics Data System (ADS)

Williams, Adam; Sáenz, Pedro; Karapetsas, George; Matar, Omar; Sefiane, Khellil; Valluri, Prashant

2017-11-01

Evaporation of a binary mixture sessile drop from a solid substrate is a highly dynamic and complex process with flow driven both thermal and solutal Marangoni stresses. Experiments on ethanol/water drops have identified chaotic regimes on both the surface and interior of the droplet, while mixture composition has also been seen to govern drop wettability. Using a lubrication-type approach, we present a finite element model for the evaporation of an axisymmetric binary drop deposited on a heated substrate. We consider a thin drop with a moving contact line, taking also into account the commonly ignored effects of inertia which drives interfacial instability. We derive evolution equations for the film height, the temperature and the concentration field considering that the mixture comprises two ideally mixed volatile components with a surface tension linearly dependent on both temperature and concentration. The properties of the mixture such as viscosity also vary locally with concentration. We explore the parameter space to examine the resultant effects on wetting and evaporation where we find qualitative agreement with experiments in both these areas. This enables us to understand the nature of the instabilities that spontaneously emerge over the drop lifetime. EPSRC - EP/K00963X/1.

Laboratory Studies of Aedes aegypti Attraction to Ketones, Sulfides, and Primary Chloroalkanes Tested Alone and in Combination with L-Lactic Acid.

PubMed

Bernier, Ulrich R; Kline, Daniel L; Allan, Sandra A; Barnard, Donald R

2015-03-01

The attraction of female Aedes aegypti to single compounds and binary compositions containing L-lactic acid and an additional saturated compound from a set of ketones, sulfides, and chloroalkanes was studied using a triple-cage dual-port olfactometer. These chemical classes were studied because of their structural relation to acetone, dimethyl disulfide, and dichloromethane, which have all been reported to synergize attraction to L-lactic acid. Human odors, carbon dioxide, and the binary mixture of L-lactic acid and CO₂served as controls for comparison of attraction responses produced by the binary mixtures. All tested mixtures that contained chloroalkanes attracted mosquitoes at synergistic levels, as did L-lactic acid and CO₂. Synergism was less frequent in mixtures of L-lactic acid with sulfides and ketones; in the case of ketones, synergistic attraction was observed only for L-lactic acid combined with acetone or butanone. Suppression or inhibition of attraction response was observed for combinations that contained ketones of C7-C12 molecular chain length (optimum in the C8-C10 range). This inhibition effect is similar to that observed previously for specific ranges of carboxylic acids, aldehydes, and alcohols.

Assessment of a Novel Ternary Eutectic Chloride Salt for Next Generation High-Temperature Sensible Heat Storage

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vidal, Judith C; Mohan, Gowtham; Venkataraman, Mahesh

A novel ternary eutectic salt mixture for high-temperature sensible heat storage, composed of sodium chloride, potassium chloride and magnesium chloride (NaKMg-Cl) was developed based on a phase diagram generated with FactSage(R). The differential scanning calorimetry (DSC) technique was used to experimentally validate the predicted melting point of the ternary eutectic composition, which was measured as 387 degrees C, in good agreement with the prediction. The ternary eutectic was compared to two binary salts formulated based on prediction of the eutectic composition by FactSage, but unfortunately DSC measurements showed that neither binary salt composition was eutectic. Nonetheless, the measured thermo-physical propertiesmore » of the ternary and the two binary mixtures are compared. Liquid heat capacities of both the ternary and binary salts were determined by using DSC with sapphire as the standard reference. The average heat capacity of the ternary mixture was recorded as 1.18 J g-1 K-1. The mass loss of the molten eutectic salts was studied up to 1000 degrees C using a thermogravimetric analyser in nitrogen, argon and air. The results showed a significant mass loss due to vaporisation in an open system, particularly above 700 degrees C. However, simulation of mass loss in a closed system with an inert cover gas indicates storage temperatures above 700 degrees C may be feasible, and highlights the importance of the design of the storage tank system. In terms of storage material cost, the NaKMg-Cl mixture is approximately 4.5 USD/kWh, which is 60% cheaper than current state-of-the-art nitrate salt mixtures.« less

Molecular dynamics study of polysaccharides in binary solvent mixtures of an ionic liquid and water.

PubMed

Liu, Hanbin; Sale, Kenneth L; Simmons, Blake A; Singh, Seema

2011-09-01

Some ionic liquids (ILs) have great promise as effective solvents for biomass pretreatment, and there are several that have been reported that can dissolve large amounts of cellulose. The solubilized cellulose can then be recovered by addition of antisolvents, such as water or ethanol, and this regeneration process plays an important role in the subsequent enzymatic saccharification reactions and in the recovery of the ionic liquid. To date, little is known about the fundamental intermolecular interactions that drive the dissolution and subsequent regeneration of cellulose in complex mixtures of ionic liquids, water, and cellulose. To investigate these interactions, in this work, molecular dynamics (MD) simulations were carried out to study binary and ternary mixtures of the ionic liquid 1-ethyl-3-methylimidazolium acetate ([C2mim][OAc]) with water and a cellulose oligomer. Simulations of a cellulose oligomer dissolved in three concentrations of binary mixtures of [C2mim][OAc] and water were used to represent the ternary system in the dissolution phase (high [C2mim][OAc] concentration) and present during the initial phase of the regeneration step (intermediate and low [C2mim][OAc] concentrations). The MD analysis of the structure and dynamics that exist in these binary and ternary mixtures provides information on the key intermolecular interactions between cellulose and [C2mim][OAc] that lead to dissolution of cellulose and the key intermolecular interactions in the intermediate states of cellulose precipitation as a function of water content in the cellulose/IL/water system. The analysis of this intermediate state provides new insight into the molecular driving forces present in this ternary system. © 2011 American Chemical Society

The onset of convection in a binary fluid mixture with temperature dependent viscosity and Coriolis force with Soret presence

NASA Astrophysics Data System (ADS)

Abidin, Nurul Hafizah Zainal; Mokhtar, Nor Fadzillah Mohd; Majid, Zanariah Abdul; Ghani, Siti Salwa Abd

2017-11-01

Temperature dependent viscosity and Coriolis force were applied to the steady Benard-Marangoni convection where the lower boundary of a horizontal layer of the binary mixture is heated from below and cooled from above. The purpose of this paper is to study in detail the onset of convection with these effects. Few cases of boundary conditions are studied which are rigid-rigid, rigid-free and free-free representing the lower-upper boundaries. A detailed numerical calculation of the marginal stability curves was performed by using the Galerkin method and it is showed that temperature dependent viscosity and Soret number destabilize the binary fluid layer system and Taylor number act oppositely.

Quantitative measurement of indomethacin crystallinity in indomethacin-silica gel binary system using differential scanning calorimetry and X-ray powder diffractometry.

PubMed

Pan, Xiaohong; Julian, Thomas; Augsburger, Larry

2006-02-10

Differential scanning calorimetry (DSC) and X-ray powder diffractometry (XRPD) methods were developed for the quantitative analysis of the crystallinity of indomethacin (IMC) in IMC and silica gel (SG) binary system. The DSC calibration curve exhibited better linearity than that of XRPD. No phase transformation occurred in the IMC-SG mixtures during DSC measurement. The major sources of error in DSC measurements were inhomogeneous mixing and sampling. Analyzing the amount of IMC in the mixtures using high-performance liquid chromatography (HPLC) could reduce the sampling error. DSC demonstrated greater sensitivity and had less variation in measurement than XRPD in quantifying crystalline IMC in the IMC-SG binary system.

Bioethanol production optimization: a thermodynamic analysis.

PubMed

Alvarez, Víctor H; Rivera, Elmer Ccopa; Costa, Aline C; Filho, Rubens Maciel; Wolf Maciel, Maria Regina; Aznar, Martín

2008-03-01

In this work, the phase equilibrium of binary mixtures for bioethanol production by continuous extractive process was studied. The process is composed of four interlinked units: fermentor, centrifuge, cell treatment unit, and flash vessel (ethanol-congener separation unit). A proposal for modeling the vapor-liquid equilibrium in binary mixtures found in the flash vessel has been considered. This approach uses the Predictive Soave-Redlich-Kwong equation of state, with original and modified molecular parameters. The congeners considered were acetic acid, acetaldehyde, furfural, methanol, and 1-pentanol. The results show that the introduction of new molecular parameters r and q in the UNIFAC model gives more accurate predictions for the concentration of the congener in the gas phase for binary and ternary systems.

Picosecond solvation dynamics—A potential viewer of DMSO—Water binary mixtures

NASA Astrophysics Data System (ADS)

Banik, Debasis; Kundu, Niloy; Kuchlyan, Jagannath; Roy, Arpita; Banerjee, Chiranjib; Ghosh, Surajit; Sarkar, Nilmoni

2015-02-01

In this work, we have investigated the composition dependent anomalous behavior of dimethyl sulfoxide (DMSO)-water binary mixture by collecting the ultrafast solvent relaxation response around a well known solvation probe Coumarin 480 (C480) by using a femtosecond fluorescence up-conversion spectrometer. Recent molecular dynamics simulations have predicted two anomalous regions of DMSO-water binary mixture. Particularly, these studies encourage us to investigate the anomalies from experimental background. DMSO-water binary mixture has repeatedly given evidences of its dual anomalous nature in front of our systematic investigation through steady-state and time-resolved measurements. We have calculated average solvation times of C480 by two individual well-known methods, among them first one is spectral-reconstruction method and another one is single-wavelength measurement method. The results of both the methods roughly indicate that solvation time of C480 reaches maxima in the mole fraction of DMSO XD = 0.12-0.17 and XD = 0.27-0.35, respectively. Among them, the second region (XD = 0.27-0.35) is very common as most of the thermodynamic properties exhibit deviation in this range. Most probably, the anomalous solvation trend in this region is fully guided by the shear viscosity of the medium. However, the first region is the most interesting one. In this region due to formation of strongly hydrogen bonded 1DMSO:2H2O complexes, hydration around the probe C480 decreases, as a result of which solvation time increases.

Dielectric Studies on Binary Mixtures of Diethyl Ether (DEE) in Polar Solvents

NASA Astrophysics Data System (ADS)

Pradhan, S. K.; Dash, S. K.; Swain, M. D.; Swain, B. B.

2011-11-01

Dielectric constant (ɛ) of diethylether (DEE) in binary mixtures with four polar solvents such as n-butanl, i-butanol, t-butanol and tolune has been measured at 455 kHz and at a temperature 303.15 K. The refractive indices were measured at a regulated temperature by Pulfrich refractometer at sodium D-line. The data is used to evaluate mutual correlation factor gab, excess molar polarization and excess free energy of mixing ΔGab by using Winkelmann-Quitzsch equation for binary mixtures to asses the suitability of the polar solvents as modifiers. The trend of variation for these parameters exhibit marked dependence on the nature of alcohols. Diethylether is one of the solvent extractant used for the extraction and separation of zirconium and hafnium in reactor technology. The extractant is blended with appropriate polar modifiers for greater dispersal and more rapid phase disengagement. This facilitates in the elimination of the third organo-aqueous phase containing some of the metal ions. As such the study of molecular interaction among the component molecules has been undertaken in these binary mixtures using the dielectric route. The interaction parameters such as mutual correlation factor gab is found to be less than one in all alcohols, while it is negative in toluene upto 0.7 DEE molefraction and thereafter becoming positive. The nature of variation of the excess miolar polarization ΔP and excess free energy of mixing Gab tends to support the assessment of gab to choose a suitable polar modifier.

Persistent activation of DNA damage signaling in response to complex mixtures of PAHs in air particulate matter

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jarvis, Ian W.H., E-mail: Ian.Jarvis@ki.se; Bergvall, Christoffer, E-mail: Christoffer.Bergvall@anchem.su.se; Bottai, Matteo, E-mail: Matteo.Bottai@ki.se

2013-02-01

Complex mixtures of polycyclic aromatic hydrocarbons (PAHs) are present in air particulate matter (PM) and have been associated with many adverse human health effects including cancer and respiratory disease. However, due to their complexity, the risk of exposure to mixtures is difficult to estimate. In the present study the effects of binary mixtures of benzo[a]pyrene (BP) and dibenzo[a,l]pyrene (DBP) and complex mixtures of PAHs in urban air PM extracts on DNA damage signaling was investigated. Applying a statistical model to the data we observed a more than additive response for binary mixtures of BP and DBP on activation of DNAmore » damage signaling. Persistent activation of checkpoint kinase 1 (Chk1) was observed at significantly lower BP equivalent concentrations in air PM extracts than BP alone. Activation of DNA damage signaling was also more persistent in air PM fractions containing PAHs with more than four aromatic rings suggesting larger PAHs contribute a greater risk to human health. Altogether our data suggests that human health risk assessment based on additivity such as toxicity equivalency factor scales may significantly underestimate the risk of exposure to complex mixtures of PAHs. The data confirms our previous findings with PAH-contaminated soil (Niziolek-Kierecka et al., 2012) and suggests a possible role for Chk1 Ser317 phosphorylation as a biological marker for future analyses of complex mixtures of PAHs. -- Highlights: ► Benzo[a]pyrene (BP), dibenzo[a,l]pyrene (DBP) and air PM PAH extracts were compared. ► Binary mixture of BP and DBP induced a more than additive DNA damage response. ► Air PM PAH extracts were more potent than toxicity equivalency factor estimates. ► Larger PAHs (> 4 rings) contribute more to the genotoxicity of PAHs in air PM. ► Chk1 is a sensitive marker for persistent activation of DNA damage signaling from PAH mixtures.« less

Sustained induction of cytochrome P4501A1 in human hepatoma cells by co-exposure to benzo[a]pyrene and 7H-dibenzo[c,g]carbazole underlies the synergistic effects on DNA adduct formation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gábelová, Alena, E-mail: alena.gabelova@savba.sk; Poláková, Veronika; Prochazka, Gabriela

To gain a deeper insight into the potential interactions between individual aromatic hydrocarbons in a mixture, several benzo[a]pyrene (B[a]P) and 7H-dibenzo[c,g]carbazole (DBC) binary mixtures were studied. The biological activity of the binary mixtures was investigated in the HepG2 and WB-F344 liver cell lines and the Chinese hamster V79 cell line that stably expresses the human cytochrome P4501A1 (hCYP1A1). In the V79 cells, binary mixtures, in contrast to individual carcinogens, caused a significant decrease in the levels of micronuclei, DNA adducts and gene mutations, but not in cell survival. Similarly, a lower frequency of micronuclei and levels of DNA adducts weremore » found in rat liver WB-F344 cells treated with a binary mixture, regardless of the exposure time. The observed antagonism between B[a]P and DBC may be due to an inhibition of Cyp1a1 expression because cells exposed to B[a]P:DBC showed a decrease in Cyp1a1 mRNA levels. In human liver HepG2 cells exposed to binary mixtures for 2 h, a reduction in micronuclei frequency was also found. However, after a 24 h treatment, synergism between B[a]P and DBC was determined based on DNA adduct formation. Accordingly, the up-regulation of CYP1A1 expression was detected in HepG2 cells exposed to B[a]P:DBC. Our results show significant differences in the response of human and rat cells to B[a]P:DBC mixtures and stress the need to use multiple experimental systems when evaluating the potential risk of environmental pollutants. Our data also indicate that an increased expression of CYP1A1 results in a synergistic effect of B[a]P and DBC in human cells. As humans are exposed to a plethora of noxious chemicals, our results have important implications for human carcinogenesis. - Highlights: • B[a]P:DBC mixtures were less genotoxic in V79MZh1A1 cells than B[a]P and DBC alone. • An antagonism between B[a]P and DBC was determined in rat liver WB-F344 cells. • The inhibition of CYP1a1 expression by B[a]P:DBC mixture underlies this antagonism. • A synergism between B[a]P and DBC was detected in human liver HepG2 cells. • The up-regulation of CYP1A1 expression was found in B[a]P:DBC-exposed HepG2 cells.« less

Measuring and modeling of binary mixture effects of pharmaceuticals and nickel on cell viability/cytotoxicity in the human hepatoma derived cell line HepG2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rudzok, S., E-mail: susanne.rudzok@ufz.d; Schlink, U., E-mail: uwe.schlink@ufz.d; Herbarth, O., E-mail: olf.herbarth@medizin.uni-leipzig.d

2010-05-01

The interaction of drugs and non-therapeutic xenobiotics constitutes a central role in human health risk assessment. Still, available data are rare. Two different models have been established to predict mixture toxicity from single dose data, namely, the concentration addition (CA) and independent action (IA) model. However, chemicals can also act synergistic or antagonistic or in dose level deviation, or in a dose ratio dependent deviation. In the present study we used the MIXTOX model (EU project ENV4-CT97-0507), which incorporates these algorithms, to assess effects of the binary mixtures in the human hepatoma cell line HepG2. These cells possess a liver-likemore » enzyme pattern and a variety of xenobiotic-metabolizing enzymes (phases I and II). We tested binary mixtures of the metal nickel, the anti-inflammatory drug diclofenac, and the antibiotic agent irgasan and compared the experimental data to the mathematical models. Cell viability was determined by three different methods the MTT-, AlamarBlue (registered) and NRU assay. The compounds were tested separately and in combinations. We could show that the metal nickel is the dominant component in the mixture, affecting an antagonism at low-dose levels and a synergism at high-dose levels in combination with diclofenac or irgasan, when using the NRU and the AlamarBlue assay. The dose-response surface of irgasan and diclofenac indicated a concentration addition. The experimental data could be described by the algorithms with a regression of up to 90%, revealing the HepG2 cell line and the MIXTOX model as valuable tool for risk assessment of binary mixtures for cytotoxic endpoints. However the model failed to predict a specific mode of action, the CYP1A1 enzyme activity.« less

Studying of crystal growth and overall crystallization of naproxen from binary mixtures.

PubMed

Kaminska, E; Madejczyk, O; Tarnacka, M; Jurkiewicz, K; Kaminski, K; Paluch, M

2017-04-01

Broadband dielectric spectroscopy (BDS) and differential scanning calorimetry (DSC) were applied to investigate the molecular dynamics and phase transitions in binary mixtures composed of naproxen (NAP) and acetylated saccharides: maltose (acMAL) and sucrose (acSUC). Moreover, the application of BDS method and optical microscopy enabled us to study both crystallization kinetics and crystal growth of naproxen from the solid dispersions with the highest content of modified carbohydrates (1:5wt ratio). It was found that the activation barriers of crystallization estimated from dielectric measurements are completely different for both studied herein mixtures. Much higher E a (=205kJ/mol) was obtained for NAP-acMAL solid dispersion. It is probably due to simultaneous crystallization of both components of the mixture. On the other hand, lower value of E a in the case of NAP-acSUC solid dispersion (81kJ/mol) indicated, that naproxen is the only crystallizing compound. This hypothesis was confirmed by X-ray diffraction studies. We also suggested that specific intermolecular dipole-dipole interactions between active substance and excipient may be an alternative explanation for the difference between activation barrier obtained for NAP-acMAL and NAP-acSUC binary mixtures. Furthermore, optical measurements showed that the activation energy for crystal growth of naproxen increases in binary mixtures. They also revealed that both excipients: acMAL and acSUC move the temperature of the maximum of crystal growth towards lower temperatures. Interestingly, this maximum occurs for nearly the same structural relaxation time, which is a good approximation of viscosity, for all samples. Finally, it was also noticed that although naproxen crystallizes to the same polymorphic form in both systems, there are some differences in morphology of obtained crystals. Thus, the observed behavior may have a significant impact on the bioavailability and dissolution rate of API produced in that way. Copyright © 2016 Elsevier B.V. All rights reserved.

Four Derivative Spectrophotometric Methods for the Simultaneous Determination of Carmoisine and Ponceau 4R in Drinks and Comparison with High Performance Liquid Chromatography

PubMed Central

Turak, Fatma; Dinç, Mithat; Dülger, Öznur; Özgür, Mahmure Ustun

2014-01-01

Four simple, rapid, and accurate spectrophotometric methods were developed for the simultaneous determination of two food colorants, Carmoisine (E122) and Ponceau 4R (E124), in their binary mixtures and soft drinks. The first method is based on recording the first derivative curves and determining each component using the zero-crossing technique. The second method uses the first derivative of ratio spectra. The ratio spectra are obtained by dividing the absorption spectra of the binary mixture by that of one of the components. The third method, derivative differential procedure, is based on the measurement of difference absorptivities derivatized in first order of solution of drink samples in 0,1 N NaOH relative to that of an equimolar solution in 0,1 N HCl at wavelengths of 366 and 451 nm for Carmoisine and Ponceau 4R, respectively. The last method, based on the compensation method is presented for derivative spectrophotometric determination of E122 and E124 mixtures with overlapping spectra. By using ratios of the derivative maxima, the exact compensation of either component in the mixture can be achieved, followed by its determination. These proposed methods have been successfully applied to the binary mixtures and soft drinks and the results were statistically compared with the reference HPLC method (NMKL 130). PMID:24672549

An experimental study of adsorption interference in binary mixtures flowing through activated carbon

NASA Technical Reports Server (NTRS)

Madey, R.; Photinos, P. J.

1983-01-01

The isothermal transmission through activated carbon adsorber beds at 25 C of acetaldehyde-propane and acetylene-ethane mixtures in a helium carrier gas was measured. The inlet concentration of each component was in the range between 10 ppm and 500 ppm. The constant inlet volumetric flow rate was controlled at 200 cc (STP)/min in the acetaldehyde-propane experiments and at 50 cc (STP)/min in the acetaldehyde-ethane experiments. Comparison of experimental results with the corresponding single-component experiments under similar conditions reveals interference phenomena between the components of the mixtures as evidenced by changes in both the adsorption capacity and the dispersion number. Propane was found to displace acetaldehyde from the adsorbed state. The outlet concentration profiles of propane in the binary mixtures tend to become more diffuse than the corresponding concentration profiles of the one-component experiments. Similar features were observed with mixtures of acetylene and ethane; however, the displacement of acetylene by ethane is less pronounced.

Efficient capture of SO2 by a binary mixture of caprolactam tetrabutyl ammonium bromide ionic liquid and water.

PubMed

Duan, Erhong; Guo, Bin; Zhang, Miaomiao; Guan, Yanan; Sun, Hua; Han, Jing

2011-10-30

The solubility of SO(2) in a binary mixture of water and caprolactam tetrabutyl ammonium bromide ionic liquid (CPL-TBAB IL) was investigated. Though the ionic liquid and water were fully miscible, a phase separation occurred when SO(2) was introduced into the mixture. The SO(2) concentrated in the lower layer, and it could be released by heating the solution under reduced pressure (382.2K, 10.1 kPa). After desorption, the mixture could be reused to absorb SO(2). It was found that SO(2) acts as a switch to cause the water and CPL-TBAB IL to phase separate, and the mechanics of this phase separation process was studied by gas chromatography-mass spectrometry, fourier transform-infrared spectroscopy and Karl-Fisher titration. The absorption and desorption of SO(2) in the CPL-TBAB/water mixtures were reversible. Copyright © 2011 Elsevier B.V. All rights reserved.

Cosolvent effect on the dynamics of water in aqueous binary mixtures

NASA Astrophysics Data System (ADS)

Zhang, Xia; Zhang, Lu; Jin, Tan; Zhang, Qiang; Zhuang, Wei

2018-04-01

Water rotational dynamics in the mixtures of water and amphiphilic molecules, such as acetone and dimethyl sulfoxide (DMSO), measured by femtosecond infrared, often vary non-monotonically as the amphiphilic molecule's molar fraction changes from 0 to 1. Recent study has attributed the non-ideal water rotation with concentration in DMSO-water mixtures to different microscopic hydrophilic-hydrophobic segregation structure in water-rich and water-poor mixtures. Interestingly, the acetone molecule has very similar molecular structure to DMSO, but the extremum of the water rotational time in the DMSO-water mixtures significantly shifts to lower concentration and the rotation of water is much faster than those in acetone-water mixtures. The simulation results here shows that the non-ideal rotational dynamics of water in both mixtures are due to the frame rotation during the interval of hydrogen bond (HB) switchings. A turnover of the frame rotation with concentration takes place as the structure transition of mixture from the hydrogen bond percolation structure to the hydrophobic percolation structure. The weak acetone-water hydrogen bond strengthens the hydrophobic aggregation and accelerates the relaxation of the hydrogen bond, so that the structure transition takes places at lower concentration and the rotation of water is faster in acetone-water mixture than in DMSO-water mixture. A generally microscopic picture on the mixing effect on the water dynamics in binary aqueous mixtures is presented here.

Study of excess dielectric properties and Kirkwood correlation parameter of binary mixtures of benzaldehyde and methanol at different temperatures

NASA Astrophysics Data System (ADS)

Shah, N. S.; Vankar, H. P.; Rana, V. A.

2018-05-01

Static permittivity (ɛ0) and permittivity at optical frequency (ɛ∞) of the Benzaldehyde (BZ), Methanol (MeOH) and their binary mixtures were measured in the temperature range from 293.15 K to 323.15 K (in the interval of 10 K). From the ɛ0 and ɛ∞ other parameters such as effective Kirkwood correlation factor (geff), corrective Kirkwood correction factor (gf), Bruggman factor (fB), excess permittivity (ɛ0E ) and permittivity at optical frequency (ɛ∞E ) were evaluated.

Proteomic analysis of a model fish species exposed to individual pesticides and a binary mixture--Presentation

EPA Science Inventory

Pesticides are nearly ubiquitous in surface waters of the United States, where they often are found as mixtures. The molecular mechanisms underlying the toxic effects of sub-lethal exposure to pesticides as both individual and mixtures are unclear. The current work aims to ident...

An odorant congruent with a colour cue is selectively perceived in an odour mixture.

PubMed

Arao, Mari; Suzuki, Maya; Katayama, Jun'ich; Akihiro, Yagi

2012-01-01

Odour identification can be influenced by colour cues. This study examined the mechanism underlying this colour context effect. We hypothesised that a specific odour component congruent with a colour would be selectively perceived in preference to another odour component in a binary odour mixture. We used a ratio estimation method under two colour conditions, a binary odour mixture (experiment 1) and single chemicals presented individually (experiment 2). Each colour was congruent with one of the odour components. Participants judged the perceived mixture ratio in each odour container on which a colour patch was pasted. An influence of colour was not observed when the odour stimulus did not contain the odour component congruent with the colour (experiment 2); however, the odour component congruent with the colour was perceived as more dominant when the odour stimulus did contain the colour-congruent odorant (experiment 1). This pattern indicates that a colour-congruent odour component is selectively perceived in an odour mixture. This finding suggests that colours can enhance the perceptual representation of the colour-associated component in an odour mixture.

Observation of vapor bubble of non-azeotropic binary mixture in microgravity with a two-wavelength interferometer

DOE Office of Scientific and Technical Information (OSTI.GOV)

Abe, Yoshiyuki; Iwasaki, Akira

1999-07-01

Although non-azeotropic mixtures are considered to be promising working fluids in advanced energy conversion systems, the primary technical problems in the heat transfer degradation in phase change processes cause economical handicap to wide-spread applications. The boiling behavior of mixtures still remains a number of basic questions being not answered yet, and the present authors believe that the most essential information for the boiling process in non-azeotropic mixtures is how temperature and concentration profiles are developed around the bubbles. The present study attempts at understanding fundamental heat and mass transfer mechanisms in nucleate pool boiling of non-azeotropic binary mixtures, and withmore » the knowledge to develop a passive boiling heat transfer enhancement eventually. To this end, the authors have employed microgravity environment for rather detailed observation around vapor bubbles in the course of boiling inception and bubble growth. A two-wavelength Mach-Zehnder interferometer has been developed, which withstands mechanical shock caused by gravity change from very low gravity of the order of 10{sup {minus}5} g to relatively high gravity of approximately 8 g exposed during deceleration period. A series of experiments on single vapor bubbles for CFC113 single component and CFC12/CFC112 non-azeotropic binary mixture have been conducted under a high quality microgravity conditions available in 10-second free-fall facility of Japan Microgravity Center (JAMIC). The results for single component liquid showed a strong influence due to Marangoni effect caused by the temperature profile around the bubble. The results for non-azeotropic binary mixture showed, however, considerably different behavior from single component liquid. Both temperature and concentration profiles around a single vapor bubble were evaluated from the interferograms. The temperature and concentration layers established around the bubbles were nearly one order of magnitude larger than those predicted by thermal diffusion and mass diffusion. The temperature and concentration profiles evaluated from the present experiments suggest the role of Marangoni effects due to both concentration profile and temperature profile around the bubble interface.« less

Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics

PubMed Central

2018-01-01

Molecular dynamics simulations were performed for the prediction of the finite-size effects of Maxwell-Stefan diffusion coefficients of molecular mixtures and a wide variety of binary Lennard–Jones systems. A strong dependency of computed diffusivities on the system size was observed. Computed diffusivities were found to increase with the number of molecules. We propose a correction for the extrapolation of Maxwell–Stefan diffusion coefficients to the thermodynamic limit, based on the study by Yeh and Hummer (J. Phys. Chem. B, 2004, 108, 15873−15879). The proposed correction is a function of the viscosity of the system, the size of the simulation box, and the thermodynamic factor, which is a measure for the nonideality of the mixture. Verification is carried out for more than 200 distinct binary Lennard–Jones systems, as well as 9 binary systems of methanol, water, ethanol, acetone, methylamine, and carbon tetrachloride. Significant deviations between finite-size Maxwell–Stefan diffusivities and the corresponding diffusivities at the thermodynamic limit were found for mixtures close to demixing. In these cases, the finite-size correction can be even larger than the simulated (finite-size) Maxwell–Stefan diffusivity. Our results show that considering these finite-size effects is crucial and that the suggested correction allows for reliable computations. PMID:29664633

Effect of genetic algorithm as a variable selection method on different chemometric models applied for the analysis of binary mixture of amoxicillin and flucloxacillin: A comparative study

NASA Astrophysics Data System (ADS)

Attia, Khalid A. M.; Nassar, Mohammed W. I.; El-Zeiny, Mohamed B.; Serag, Ahmed

2016-03-01

Different chemometric models were applied for the quantitative analysis of amoxicillin (AMX), and flucloxacillin (FLX) in their binary mixtures, namely, partial least squares (PLS), spectral residual augmented classical least squares (SRACLS), concentration residual augmented classical least squares (CRACLS) and artificial neural networks (ANNs). All methods were applied with and without variable selection procedure (genetic algorithm GA). The methods were used for the quantitative analysis of the drugs in laboratory prepared mixtures and real market sample via handling the UV spectral data. Robust and simpler models were obtained by applying GA. The proposed methods were found to be rapid, simple and required no preliminary separation steps.

Heat Transfer and Pressure Drop in Concentric Annular Flows of Binary Inert Gas Mixtures

NASA Technical Reports Server (NTRS)

Reid, R. S.; Martin, J. J.; Yocum, D. J.; Stewart, E. T.

2007-01-01

Studies of heat transfer and pressure drop of binary inert gas mixtures flowing through smooth concentric circular annuli, tubes with fully developed velocity profiles, and constant heating rate are described. There is a general lack of agreement among the constant property heat transfer correlations for such mixtures. No inert gas mixture data exist for annular channels. The intent of this study was to develop highly accurate and benchmarked pressure drop and heat transfer correlations that can be used to size heat exchangers and cores for direct gas Brayton nuclear power plants. The inside surface of the annular channel is heated while the outer surface of the channel is insulated. Annulus ratios range 0.5 < r* < 0.83. These smooth tube data may serve as a reference to the heat transfer and pressure drop performance in annuli, tubes, and channels having helixes or spacer ribs, or other surfaces.

Abnormal characteristics of binary molecular clusters in DMSO–ethanol mixtures under external electric fields

NASA Astrophysics Data System (ADS)

Wu, Zhiyan; Huang, Kama

2018-05-01

For the nonlinearly phenomena on the dielectric properties of dimethyl sulfoxide (DMSO)-ethanol mixtures under a low intensity microwave field, we propose a conjecture that there exist some abnormal molecular clusters. To interpret the mechanism of abnormal phenomena and confirm our conjecture about the existence of abnormal molecular clusters, an in-depth investigation about the structure evolutions of (DMSO)m(C2H5OH)n (m = 0-4; n = 0-4; m + n ≤ 4) molecular clusters induced by external electric fields has been given by using density functional theory. The results show that there exist some binary molecular clusters with large cluster radii in mixtures, and some of them are unstable under exposure of electric fields. It implies that the existence of certain abnormal molecular clusters in DMSO-ethanol mixtures results in their abnormality of dielectric properties.

The calculation of the phase equilibrium of the multicomponent hydrocarbon systems

NASA Astrophysics Data System (ADS)

Molchanov, D. A.

2018-01-01

Hydrocarbon mixtures filtration process simulation development has resulted in use of cubic equations of state of the van der Waals type to describe the thermodynamic properties of natural fluids under real thermobaric conditions. Binary hydrocarbon systems allow to simulate the fluids of different types of reservoirs qualitatively, what makes it possible to carry out the experimental study of their filtration features. Exploitation of gas-condensate reservoirs shows the possibility of existence of various two-phase filtration regimes, including self-oscillatory one, which occurs under certain values of mixture composition, temperature and pressure drop. Plotting of the phase diagram of the model mixture is required to determine these values. A software package to calculate the vapor-liquid equilibrium of binary systems using cubic equation of state of the van der Waals type has been created. Phase diagrams of gas-condensate model mixtures have been calculated.

A physicochemical investigation of ionic liquid mixtures† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c4sc02931c Click here for additional data file.

PubMed Central

Clough, Matthew T.; Crick, Colin R.; Gräsvik, John; Niedermeyer, Heiko; Whitaker, Oliver P.

2015-01-01

Ionic liquids have earned the reputation of being ‘designer solvents’ due to the wide range of accessible properties and the degree of fine-tuning afforded by varying the constituent ions. Mixtures of ionic liquids offer the opportunity for further fine-tuning of properties. A broad selection of common ionic liquid cations and anions are employed to create a sample of binary and reciprocal binary ionic liquid mixtures, which are analysed and described in this paper. Physical properties such as the conductivity, viscosity, density and phase behaviour (glass transition temperatures) are examined. In addition, thermal stabilities of the mixtures are evaluated. The physical properties examined for these formulations are found to generally adhere remarkably closely to ideal mixing laws, with a few consistent exceptions, allowing for the facile prediction and control of properties of ionic liquid mixtures. PMID:29560198

Physical properties of new binary antiferroelectric liquid crystal mixtures

NASA Astrophysics Data System (ADS)

Fitas, Jakub; Jaworska-Gołąb, Teresa; Deptuch, Aleksandra; Tykarska, Marzena; Kurp, Katarzyna; Żurowska, Magdalena; Marzec, Monika

2018-02-01

Three newly prepared binary mixtures exhibiting chiral tilted smectic phases have been studied using differential scanning calorimetry, dielectric spectroscopy and electro-optic method, as well as X-ray diffraction. Broad temperature range of ferroelectric and antiferroelectric phases was detected in these mixtures and temperature dependence of spontaneous polarization, tilt angle and switching time were measured for all of them. It's occurred that all of the studied mixtures are orthoconic antiferroelectric liquid crystals. Based on the X-ray diffraction results, the temperature dependence of layer thickness in the paraelectric, ferroelectric and antiferroelectric phases was found. By using dielectric spectroscopy, Goldstone mode was identified in the ferroelectric phase, while antiphase fluctuations of azimuthal angle have been found in the antiferroelectric phase. Based on the results of the complementary methods, the transition temperatures were found as well as the order of the para-ferroelectric phase transition was determined as non-continuous one with critical parameter β equal to ca. 0.25.

Testing the accuracy of correlations for multicomponent mass transport of adsorbed gases in metal-organic frameworks: diffusion of H2/CH4 mixtures in CuBTC.

PubMed

Keskin, Seda; Liu, Jinchen; Johnson, J Karl; Sholl, David S

2008-08-05

Mass transport of chemical mixtures in nanoporous materials is important in applications such as membrane separations, but measuring diffusion of mixtures experimentally is challenging. Methods that can predict multicomponent diffusion coefficients from single-component data can be extremely useful if these methods are known to be accurate. We present the first test of a method of this kind for molecules adsorbed in a metal-organic framework (MOF). Specifically, we examine the method proposed by Skoulidas, Sholl, and Krishna (SSK) ( Langmuir, 2003, 19, 7977) by comparing predictions made with this method to molecular simulations of mixture transport of H 2/CH 4 mixtures in CuBTC. These calculations provide the first direct information on mixture transport of any species in a MOF. The predictions of the SSK approach are in good agreement with our direct simulations of binary diffusion, suggesting that this approach may be a powerful one for examining multicomponent diffusion in MOFs. We also use our molecular simulation data to test the ideal adsorbed solution theory method for predicting binary adsorption isotherms and a method for predicting mixture self-diffusion coefficients.

Marangoni Effects in the Boiling of Binary Fluid Mixtures

NASA Technical Reports Server (NTRS)

Ahmed, Sayeed; Carey, Van P.; Motil, Brian

1996-01-01

Results of very recent experimental studies indicate that during nucleate boiling in some binary mixture, Marangoni effects augment the gravity driven flow of liquid towards the heated surface. With gravity present, it is impossible to separate the two effects. The reduced gravity environment gives an unique opportunity to explore th role of Marangoni effects on the boiling mechanisms free of gravitational body forces that obscure the role of such effects. However, recent experimental results suggest that under reduced gravity conditions, Marangoni effects is the dominant mechanism of vapor-liquid exchange at the surface for some binary mixture. To further explore such effects, experiments have been conducted with water/2-propanol mixtures at three different concentrations under normal gravity with different orientations of the heater surface and under reduce gravity aboard the DC-9 aircraft at NASA Lewis Research Center. The system pressure was sub atmospheric (approx. 8 kP at 1g(n)) and the bulk liquid temperature varied from low subcooling to near saturation. The molar concentrations of 2-propanol tested were 0.015, 0.025, and 0.1. Boiling curves were obtained both for high gravity (approx. 2g(n)) and reduce gravity (approx. 0.01g(n)). For each concentration of 2-propanol, the critical heat flux has been determined in the flight experiments only for reduced gravity conditions. Comparison of boiling curves and CHF obtained under l-g(n) an reduced gravity indicates that boiling mechanism in this mixtures is nearly independent of gravity. The results also indicate that the Marangoni mechanism is strong enough in these mixtures to sustain the boiling under reduced gravity conditions.

Effects of binary taste stimuli on the neural activity of the hamster chorda tympani

PubMed Central

1980-01-01

Binary mixtures of taste stimuli were applied to the tongue of the hamster and the reaction of the whole corda tympani was recorded. Some of the chemicals that were paired in mixtures (HCl, NH4Cl, NaCl, CaCl2, sucrose, and D-phenylalanine) have similar tastes to human and/or hamster, and/or common stimulatory effects on individual fibers of the hamster chorda tympani; other pairs of these chemicals have dissimilar tastes and/or distinct neural stimulatory effects. The molarity of each chemical with approximately the same effect on the activity of the nerve as 0.01 M NaCl was selected, and an established relation between stimulus concentration and response allowed estimation of the effect of a "mixture" of two concentrations of one chemical. Each mixture elicited a response that was smaller than the sum of the responses to its components. However, responses to some mixtures approached this sum, and responses to other mixtures closely approached the response to a "mixture" of two concentrations of one chemical. Responses of the former variety were generated by mixtures of an electrolyte and a nonelectrolyte and the latter by mixtures of two electrolytes or two nonelectrolytes. But, beyond the distinction between electrolytes and nonelectrolytes, the whole-nerve response to a mixture could not be predicted from the known neural or psychophysical effects of its components. PMID:7411114

Enhanced toxicity of binary mixtures of Bacillus thuringiensis subsp. israelensis and three essential oil major constituents to wild Anopheles sinensis (Diptera: Culicidae) and Aedes albopictus (Diptera: Culicidae).

PubMed

Chang, Kyu-Sik; Shin, E-Hyun; Yoo, Dae-Hyun; Ahn, Young-Joon

2014-07-01

An assessment was made of the toxicity of 12 insecticides and three essential oils as well as Bacillus thuringiensis subsp. israelensis (Bti) alone or in combination with the oil major constituents (E)-anethole (AN), (E) -cinnamaldehyde (CA), and eugenol (EU; 1:1 ratio) to third instars of bamboo forest-collected Aedes albopictus (Skuse) and rice paddy field-collected Anopheles sinensis Wiedemann. An. sinensis larvae were resistant to various groups of the tested insecticides. Based on 24-h LC50 values, binary mixtures of Bti and CA, AN, or EU were significantly more toxic against Ae. albopictus larvae (0.0084, 0.0134, and 0.0237 mg/liter) and An. sinensis larvae (0.0159, 0.0388, and 0.0541 mg/liter) than either Bti (1.7884 and 2.1681 mg/liter) or CA (11.46 and 18.56 mg/liter), AN (16.66 and 25.11 mg/liter), or EU (24.60 and 31.09 mg/liter) alone. As judged by cotoxicity coefficient (CC) and synergistic factor (SF), the three binary mixtures operated in a synergy pattern (CC, 140.7-368.3 and SF, 0.0007-0.0010 for Ae. albopictus; CC, 75.1-245.3 and SF, 0.0008-0.0017 for An. sinensis). Global efforts to reduce the level of highly toxic synthetic insecticides in the aquatic environment justify further studies on the binary mixtures of Bti and essential oil constituents described, in particular CA, as potential larvicides for the control of malaria vector mosquito populations.

Competitive adsorption of a binary CO2-CH4 mixture in nanoporous carbons: effects of edge-functionalization.

PubMed

Lu, Xiaoqing; Jin, Dongliang; Wei, Shuxian; Zhang, Mingmin; Zhu, Qing; Shi, Xiaofan; Deng, Zhigang; Guo, Wenyue; Shen, Wenzhong

2015-01-21

The effect of edge-functionalization on the competitive adsorption of a binary CO2-CH4 mixture in nanoporous carbons (NPCs) has been investigated for the first time by combining density functional theory (DFT) and grand canonical Monte Carlo (GCMC) simulation. Our results show that edge-functionalization has a more positive effect on the single-component adsorption of CO2 than CH4, therefore significantly enhancing the selectivity of CO2 over CH4, in the order of NH2-NPC > COOH-NPC > OH-NPC > H-NPC > NPC at low pressure. The enhanced adsorption originates essentially from the effects of (1) the conducive environment with a large pore size and an effective accessible surface area, (2) the high electronegativity/electropositivity, (3) the strong adsorption energy, and (4) the large electrostatic contribution, due to the inductive effect/direct interaction of the embedded edge-functionalized groups. The larger difference from these effects results in the higher competitive adsorption advantage of CO2 in the binary CO2-CH4 mixture. Temperature has a negative effect on the gas adsorption, but no obvious influence on the electrostatic contribution on selectivity. With the increase of pressure, the selectivity of CO2 over CH4 first decreases sharply and subsequently flattens out to a constant value. This work highlights the potential of edge-functionalized NPCs in competitive adsorption, capture, and separation for the binary CO2-CH4 mixture, and provides an effective and superior alternative strategy in the design and screening of adsorbent materials for carbon capture and storage.

Novel two wavelength spectrophotometric methods for simultaneous determination of binary mixtures with severely overlapping spectra

NASA Astrophysics Data System (ADS)

Lotfy, Hayam M.; Saleh, Sarah S.; Hassan, Nagiba Y.; Salem, Hesham

2015-02-01

This work presents the application of different spectrophotometric techniques based on two wavelengths for the determination of severely overlapped spectral components in a binary mixture without prior separation. Four novel spectrophotometric methods were developed namely: induced dual wavelength method (IDW), dual wavelength resolution technique (DWRT), advanced amplitude modulation method (AAM) and induced amplitude modulation method (IAM). The results of the novel methods were compared to that of three well-established methods which were: dual wavelength method (DW), Vierordt's method (VD) and bivariate method (BV). The developed methods were applied for the analysis of the binary mixture of hydrocortisone acetate (HCA) and fusidic acid (FSA) formulated as topical cream accompanied by the determination of methyl paraben and propyl paraben present as preservatives. The specificity of the novel methods was investigated by analyzing laboratory prepared mixtures and the combined dosage form. The methods were validated as per ICH guidelines where accuracy, repeatability, inter-day precision and robustness were found to be within the acceptable limits. The results obtained from the proposed methods were statistically compared with official ones where no significant difference was observed. No difference was observed between the obtained results when compared to the reported HPLC method, which proved that the developed methods could be alternative to HPLC techniques in quality control laboratories.

Molecular investigation on the binding of Cd(II) by the binary mixtures of montmorillonite with two bacterial species

DOE Office of Scientific and Technical Information (OSTI.GOV)

Du, Huihui; Qu, ChenChen; Liu, Jing

Bacteria and phyllosilicate commonly coexist in the natural environment, producing various bacteria–clay complexes that are capable of immobilizing heavy metals, such as cadmium, via adsorption. However, the molecular binding mechanisms of heavy metals on these complex aggregates still remain poorly understood. This study investigated Cd adsorption on Gram-positive B. subtilis, Gram-negative P. putida and their binary mixtures with montmorillonite (Mont) using the Cd K-edge x-ray absorption spectroscopy (XAS) and isothermal titration calorimetry (ITC). We observed a lower adsorptive capacity for P. putida than B. subtilis, whereas P. putida–Mont and B. subtilis–Mont mixtures showed nearly identical Cd adsorption behaviors. EXAFS fitsmore » and ITC measurements demonstrated more phosphoryl binding of Cd in P. putida. The decreased coordination of C atoms around Cd and the reduced adsorption enthalpies and entropies for the binary mixtures compared to that for individual bacteria suggested that the bidentate Cd-carboxyl complexes in pure bacteria systems were probably transformed into monodentate complexes that acted as ionic bridging structure between bacteria and motmorillonite. This study clarified the binding mechanism of Cd at the bacteria–phyllosilicate interfaces from a molecular and thermodynamic view, which has an environmental significance for predicting the chemical behavior of trace elements in complex mineral–organic systems.« less

Preferential solvation of Brooker's merocyanine in binary solvent mixtures composed of formamides and hydroxylic solvents.

PubMed

Bevilaqua, Tharly; da Silva, Domingas C; Machado, Vanderlei G

2004-03-01

The ET polarity values of 4-[(1-methyl-4(1H)-pyridinylidene)-ethylidene]-2,5-cyclohexadien-1-one (Brooker's merocyanine) were collected in mixed-solvent systems comprising a formamide [N,N-dimethylformamide (DMF), N-methylformamide (NMF) or formamide (FA)] and a hydroxylic (water, methanol, ethanol, propan-2-ol or butan-1-ol) solvent. Binary mixtures involving DMF and the other formamides (NMF and FA) as well as NMF and FA were also studied. These data were employed in the investigation of the preferential solvation (PS) of the probe. Each solvent system was analyzed in terms of both solute-solvent and solvent-solvent interactions. These latter interactions were responsible for the synergism observed in many binary mixtures. This synergistic behaviour was observed for DMF-propan-2-ol, DMF-butan-1-ol, FA-methanol, FA-ethanol and for the mixtures of the alcohols with NMF. All data were successfully fitted to a model based on solvent-exchange equilibria, which allowed the separation of the different contributions of the solvent species in the solvation shell of the dye. The results suggest that both hydrogen bonding and solvophobic interactions contribute to the formation of the solvent complexes responsible for the observed synergistic effects in the PS of the dye.

Investigation of Deviations from Ideality in the Two Liquid Phase Region of Systems of Medium Molecular Weight Hydrocarbon Mixtures and Water.

DTIC Science & Technology

1986-02-01

determined by refractometry using a Bausch and Lomb Refractometer (Abbe 3-L). Refractive index calibrations for the binary mixtures examined are given in...mixture sample was taken and analyzed by refractometry . b. Results The results of the vapor pressure experiments and the Redlich- Kister coefficients

Diffuse interface method for a compressible binary fluid.

PubMed

Liu, Jiewei; Amberg, Gustav; Do-Quang, Minh

2016-01-01

Multicomponent, multiphase, compressible flows are very important in real life, as well as in scientific research, while their modeling is in an early stage. In this paper, we propose a diffuse interface model for compressible binary mixtures, based on the balance of mass, momentum, energy, and the second law of thermodynamics. We show both analytically and numerically that this model is able to describe the phase equilibrium for a real binary mixture (CO_{2} + ethanol is considered in this paper) very well by adjusting the parameter which measures the attraction force between molecules of the two components in the model. We also show that the calculated surface tension of the CO_{2} + ethanol mixture at different concentrations match measurements in the literature when the mixing capillary coefficient is taken to be the geometric mean of the capillary coefficient of each component. Three different cases of two droplets in a shear flow, with the same or different concentration, are simulated, showing that the higher concentration of CO_{2} the smaller the surface tension and the easier the drop deforms.

Dynamics of glycerine and water transport across human skin from binary mixtures.

PubMed

Ventura, S A; Kasting, G B

2017-04-01

Skin transport properties of glycerine and water from binary mixtures contacting human skin were determined to better understand the mechanism of skin moisturization by aqueous glycerine formulations. Steady-state permeation for 3 H 2 O and 14 C-glycerine across split-thickness human skin in vitro and desorption dynamics of the same permeants in isolated human stratum corneum (HSC) were experimentally determined under near equilibrium conditions. These data were compared to a priori values developed in the context of a thermodynamic model for binary mixtures of glycerine and water and a previously determined water sorption isotherm for HSC. This allowed the estimation of diffusion and partition coefficients for each permeant in the HSC, as well as HSC thickness, as a function of composition of the contacting solution. These data may be used to estimate water retention and associated HSC swelling related to the absorption and slow release of glycerine from the skin. It took 6+ days for glycerine to completely desorb from HSC immersed in glycerine/water binary solutions. Desorption of both 3 H 2 O and 14 C-glycerine from HSC was slower in pure water than from binary mixtures, a result that is largely explained by the greater swelling of HSC in water. Parametric relationships were developed for water and glycerine intradiffusivities in HSC as functions of HSC water content, and a mutual diffusion coefficient was estimated by analogy with glycerine/water binary solutions. The intradiffusivity of 14 C-glycerine in HSC as inferred from sorption/desorption experiments was shown to be approximately 10-fold less than that inferred from permeation experiments, whereas the corresponding values for 3 H 2 O were comparable. These studies confirm that glycerine enters HSC in substantial quantities and has a long residence time therein. The coupling between bulk water and glycerine transport projected from binary solution data suggests the net effect of glycerine is to slow water loss from the skin. The data support the concept of glycerine as a humectant with an excellent balance of skin penetration and retention characteristics; however, they do not rule out the possibility of an additional biological effect on skin barrier homoeostasis. © 2016 Society of Cosmetic Scientists and the Société Française de Cosmétologie.

Surface segregation in binary mixtures of imidazolium-based ionic liquids

NASA Astrophysics Data System (ADS)

Souda, Ryutaro

2010-09-01

Surface composition of binary mixtures of room-temperature ionic liquids has been investigated using time-of-flight secondary ion mass spectrometry at room temperature over a wide composition range. The imidazolium cations with longer aliphatic groups tend to segregate to the surface, and a bis(trifluoromethanesulfonyl)imide anion (Tf 2N -) is enriched at the surface relative to hexafluorophosphate (PF 6-). The surface of an equimolar mixture of Li[Tf 2N] and 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF 6]) has a nominal composition of [bmim][Tf 2N] because of surface segregation and ligand exchange. The surface segregation of cations and anions is likely to result from alignment of specific ligand-exchanged molecules at the topmost surface layer to exclude more hydrophobic part of the molecules.

Phase-transition oscillations induced by a strongly focused laser beam

NASA Astrophysics Data System (ADS)

Devailly, Clémence; Crauste-Thibierge, Caroline; Petrosyan, Artyom; Ciliberto, Sergio

2015-11-01

We report the observation of a surprising phenomenon consisting in a oscillating phase transition which appears in a binary mixture when this is enlightened by a strongly focused infrared laser beam. The mixture is poly-methyl-meth-acrylate (PMMA)-3-octanone, which has an upper critical solution temperature at Tc=306.6 K and volume fraction ϕc=12.8 % [Crauste et al., arXiv:1310.6720, 2013]. We describe the dynamical properties of the oscillations, which are produced by a competition between various effects: the local accumulation of PMMA produced by the laser beam, thermophoresis, and nonlinear diffusion. We show that the main properties of this kind of oscillations can be reproduced in the Landau theory for a binary mixture in which a local driving mechanism, simulating the laser beam, is introduced.

Study on Solution Properties of Binary Mixtures of Some Industrially Important Solvents with Cyclohexylamine and Cyclohexanone at 298.15 K

NASA Astrophysics Data System (ADS)

Roy, Mahendra Nath; Das, Rajesh Kumar; Chanda, Riju

2010-03-01

Densities and viscosities were measured for the binary mixtures of cyclohexylamine and cyclohexanone with butyl acetate, butanone, butylamine, tert-butylamine, and 2-butoxyethanol at 298.15 K over the entire composition range. From density data, the values of the excess molar volume ( V E) have been calculated. The experimental viscosity data were correlated by means of the equation of Grunberg-Nissan. The density and viscosity data have been analyzed in terms of some semiempirical viscosity models. The results are discussed in terms of molecular interactions and structural effects. The excess molar volume is found to be either negative or positive depending on the molecular interactions and the nature of the liquid mixtures and is discussed in terms of molecular interactions and structural changes.

Electrical properties of binary mixtures of amino silicone oil and methyl iso butyl ketone

NASA Astrophysics Data System (ADS)

Shah, K. N.; Rana, V. A.; Vankar, H. P.

2018-05-01

The real and imaginary parts of the dielectric function of the binary mixtures of the methyl iso butyl ketone and amino silicone oil in the frequency range 100 Hz to 2 MHz were measured using precision LCR meter at 305.15 K. The electrical properties such as electrical modulus M*(ω), electrical conductivity σ*(ω) and complex impedance Z*(ω) were calculated using the dielectric function ɛ*(ω). The ionic polarization relaxation time (Τσ) and D.C. conductivity (σdc) were also calculated using electrical properties. The ionic behavior of methyl iso butyl ketone and non-ionic behavior of amino silicone oil are also explained. The electrical parameters are used to gain information about the effect of concentration variation of components of the mixtures on the electrical properties.

The structures of the crystalline phase and columnar mesophase of rhodium (II) heptanoate and of its binary mixture with copper (II) heptanoate probed by EXAFS

NASA Astrophysics Data System (ADS)

Inb-Elhaj, M.; Guillon, D.; Skoulios, A.; Maldivi, P.; Giroud-Godquin, A. M.; Marchon, J.-C.

1992-12-01

EXAFS was used to investigate the local structure of the polar spines of rhodium (II) soaps in the columnar liquid crystalline state. It was also used to ascertain the degree of blending of the cores in binary mixtures of rhodium (II) and copper (II) soaps. For the pure rhodium soaps, the columns are shown to result from the stacking of binuclear metal-metal bonded dirhodium tetracarboxylate units bonded to one another by apical ligation of the metal atom of each complex with one of the oxygen atoms of the adjacent molecule. Mixtures of rhodium (II) and copper (II) soaps give a hexagonal columnar mesophase in which pure rhodium and pure copper columns are randomly distributed.

Process feasibility study in support of silicon material, task 1

NASA Technical Reports Server (NTRS)

Li, K. Y.; Hansen, K. C.; Yaws, C. L.

1979-01-01

Analyses of process system properties were continued for materials involved in the alternate processes under consideration for semiconductor silicon. Primary efforts centered on physical and thermodynamic property data for dichlorosilane. The following property data are reported for dichlorosilane which is involved in processing operations for solar cell grade silicon: critical temperature, critical pressure, critical volume, critical density, acentric factor, vapor pressure, heat of vaporization, gas heat capacity, liquid heat capacity and density. Work was initiated on the assembly of a system to prepare binary gas mixtures of known proportions and to measure the thermal conductivity of these mixtures between 30 and 350 C. The binary gas mixtures include silicon source material such as silanes and halogenated silanes which are used in the production of semiconductor silicon.

Coarse-grained modelling of triglyceride crystallisation: a molecular insight into tripalmitin tristearin binary mixtures by molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Pizzirusso, Antonio; Brasiello, Antonio; De Nicola, Antonio; Marangoni, Alejandro G.; Milano, Giuseppe

2015-12-01

The first simulation study of the crystallisation of a binary mixture of triglycerides using molecular dynamics simulations is reported. Coarse-grained models of tristearin (SSS) and tripalmitin (PPP) molecules have been considered. The models have been preliminarily tested in the crystallisation of pure SSS and PPP systems. Two different quenching procedures have been tested and their performances have been analysed. The structures obtained from the crystallisation procedures show a high orientation order and a high content of molecules in the tuning fork conformation, comparable with the crystalline α phase. The behaviour of melting temperatures for the α phase of the mixture SSS/PPP obtained from the simulations is in qualitative agreement with the behaviour that was experimentally determined.

Odourant dominance in olfactory mixture processing: what makes a strong odourant?

PubMed Central

Schubert, Marco; Sandoz, Jean-Christophe; Galizia, Giovanni; Giurfa, Martin

2015-01-01

The question of how animals process stimulus mixtures remains controversial as opposing views propose that mixtures are processed analytically, as the sum of their elements, or holistically, as unique entities different from their elements. Overshadowing is a widespread phenomenon that can help decide between these alternatives. In overshadowing, an individual trained with a binary mixture learns one element better at the expense of the other. Although element salience (learning success) has been suggested as a main explanation for overshadowing, the mechanisms underlying this phenomenon remain unclear. We studied olfactory overshadowing in honeybees to uncover the mechanisms underlying olfactory-mixture processing. We provide, to our knowledge, the most comprehensive dataset on overshadowing to date based on 90 experimental groups involving more than 2700 bees trained either with six odourants or with their resulting 15 binary mixtures. We found that bees process olfactory mixtures analytically and that salience alone cannot predict overshadowing. After normalizing learning success, we found that an unexpected feature, the generalization profile of an odourant, was determinant for overshadowing. Odourants that induced less generalization enhanced their distinctiveness and became dominant in the mixture. Our study thus uncovers features that determine odourant dominance within olfactory mixtures and allows the referring of this phenomenon to differences in neural activity both at the receptor and the central level in the insect nervous system. PMID:25652840

Long-time tails of the green-kubo integrands for a binary mixture

NASA Astrophysics Data System (ADS)

Wood, W. W.

1989-11-01

The long-time tails for the mutual diffusion coefficient, the thermal diffusivity, the thermal conductivity, and the shear and longitudinal viscosities (from which the tail of the bulk viscosity can be calculated) of a nonreactive binary mixture are calculated from mode-coupling theory, and compared with a prior calculation by Pomeau. Three different choices of the thermal forces and currents are considered, with the results found to take their simplest form in the case of the de Groot "double-primed set". The decompositions into the kinetic, potential, and cross terms are given.

Organosilica Membrane with Ionic Liquid Properties for Separation of Toluene/H₂ Mixture.

PubMed

Hirota, Yuichiro; Maeda, Yohei; Yamamoto, Yusuke; Miyamoto, Manabu; Nishiyama, Norikazu

2017-08-03

In this study, we present a new concept in chemically stabilized ionic liquid membranes: an ionic liquid organosilica (ILOS) membrane, which is an organosilica membrane with ionic liquid-like properties. A silylated ionic liquid was used as a precursor for synthesis. The permselectivity, permeation mechanism, and stability of the membrane in the H₂/toluene binary system were then compared with a supported ionic liquid membrane. The membrane showed a superior separation factor of toluene/H₂ (>17,000) in a binary mixture system based on a solution-diffusion mechanism with improved durability over the supported ionic liquid membrane.

Solidification of a binary mixture

NASA Technical Reports Server (NTRS)

Antar, B. N.

1982-01-01

The time dependent concentration and temperature profiles of a finite layer of a binary mixture are investigated during solidification. The coupled time dependent Stefan problem is solved numerically using an implicit finite differencing algorithm with the method of lines. Specifically, the temporal operator is approximated via an implicit finite difference operator resulting in a coupled set of ordinary differential equations for the spatial distribution of the temperature and concentration for each time. Since the resulting differential equations set form a boundary value problem with matching conditions at an unknown spatial point, the method of invariant imbedding is used for its solution.

Toxicity of binary mixtures of metal oxide nanoparticles to Nitrosomonas europaea.

PubMed

Yu, Ran; Wu, Junkang; Liu, Meiting; Zhu, Guangcan; Chen, Lianghui; Chang, Yan; Lu, Huijie

2016-06-01

Although the widely used metal oxide nanoparticles (NPs) titanium dioxide NPs (n-TiO2), cerium dioxide NPs (n-CeO2), and zinc oxide NPs (n-ZnO) have been well known for their potential cytotoxicities to environmental organisms, their combined effects have seldom been investigated. In this study, the short-term binary effect of n-CeO2 and n-TiO2 or n-ZnO on a model ammonia oxidizing bacterium, Nitrosomonas europaea were evaluated based on the examinations of cells' physiological, metabolic, and transcriptional responses. The addition of n-TiO2 mitigated the negative effect of more toxic n-CeO2 and the binary toxicity (antagonistic toxicity) of n-TiO2 and n-CeO2 was generally lower than the single NPs induced one. While the n-CeO2/n-ZnO mixture exerted higher cytotoxicity (synergistic cytotoxicity) than that from single NPs. The increased addition of the less toxic n-CeO2 exaggerated the binary toxicity of n-CeO2/n-ZnO mixture although the solubility of n-ZnO was not significantly affected, which excluded the contribution of the dissolved Zn ions to the enhancement of the combined cytotoxicity. The cell membrane disturbances and NP internalizations were detected for all the NP impacted cultures and the electrostatic interactions among the two distinct NPs and the cells were expected to play a key role in mediating their direct contacts and the eventual binary nanotoxicity to the cells. Copyright © 2016 Elsevier Ltd. All rights reserved.

Organic–inorganic binary mixture matrix for comprehensive laser-desorption ionization mass spectrometric analysis and imaging of medium-size molecules including phospholipids, glycerolipids, and oligosaccharides

DOE PAGES

Feenstra, Adam D.; Ames Lab., Ames, IA; O'Neill, Kelly C.; ...

2016-10-13

Matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS) is a widely adopted, versatile technique, especially in high-throughput analysis and imaging. However, matrix-dependent selectivity of analytes is often a severe limitation. In this work, a mixture of organic 2,5-dihydroxybenzoic acid and inorganic Fe 3O 4 nanoparticles is developed as a binary MALDI matrix to alleviate the well-known issue of triacylglycerol (TG) ion suppression by phosphatidylcholine (PC). In application to lipid standards and maize seed cross-sections, the binary matrix not only dramatically reduced the ion suppression of TG, but also efficiently desorbed and ionized a wide variety of lipids such as cationic PC, anionicmore » phosphatidylethanolamine (PE) and phosphatidylinositol (PI), and neutral digalactosyldiacylglycerol (DGDG). The binary matrix was also very efficient for large polysaccharides, which were not detected by either of the individual matrices. As a result, the usefulness of the binary matrix is demonstrated in MS imaging of maize seed sections, successfully visualizing diverse medium-size molecules and acquiring high-quality MS/MS spectra for these compounds.« less

Traces of ternary relations

NASA Astrophysics Data System (ADS)

Zedam, Lemnaouar; Barkat, Omar; De Baets, Bernard

2018-05-01

In this paper, we generalize the notion of traces of a binary relation to the setting of ternary relations. With a given ternary relation, we associate three binary relations: its left, middle and right trace. As in the binary case, these traces facilitate the study and characterization of properties of a ternary relation. Interestingly, the traces themselves turn out to be the greatest solutions of relational inequalities associated with newly introduced compositions of a ternary relation with a binary relation (and vice versa).

Experimental evidence for excess entropy discontinuities in glass-forming solutions.

PubMed

Lienhard, Daniel M; Zobrist, Bernhard; Zuend, Andreas; Krieger, Ulrich K; Peter, Thomas

2012-02-21

Glass transition temperatures T(g) are investigated in aqueous binary and multi-component solutions consisting of citric acid, calcium nitrate (Ca(NO(3))(2)), malonic acid, raffinose, and ammonium bisulfate (NH(4)HSO(4)) using a differential scanning calorimeter. Based on measured glass transition temperatures of binary aqueous mixtures and fitted binary coefficients, the T(g) of multi-component systems can be predicted using mixing rules. However, the experimentally observed T(g) in multi-component solutions show considerable deviations from two theoretical approaches considered. The deviations from these predictions are explained in terms of the molar excess mixing entropy difference between the supercooled liquid and glassy state at T(g). The multi-component mixtures involve contributions to these excess mixing entropies that the mixing rules do not take into account. © 2012 American Institute of Physics

Configuration-specific kinetic theory applied to an ideal binary gas mixture.

PubMed

Wiseman, Floyd L

2006-10-05

This paper is the second in a two-part series dealing with the configuration-specific analyses for molecular collision events of hard, spherical molecules at thermal equilibrium. The first paper analyzed a single-component system, and the reader is referred to it for the fundamental concepts. In this paper, the expressions for the configuration-specific collision frequencies and the average line-of-centers collision angles and speeds are derived for an ideal binary gas mixture. The analyses show that the average line-of-centers quantities are all dependent upon the ratio of the masses of the two components, but not upon molecular size. Of course, the configuration-specific collision frequencies do depend on molecular size. The expression for the overall binary collision frequency is a simple sum of the configuration-specific collision frequencies and is identical to the conventional expression.

On the existence of binary simplex codes. [using combinatorial construction

NASA Technical Reports Server (NTRS)

Taylor, H.

1977-01-01

Using a simple combinatorial construction, the existence of a binary simplex code with m codewords for all m is greater than or equal to 1 is proved. The problem of the shortest possible length is left open.

Low Mach number fluctuating hydrodynamics of multispecies liquid mixtures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Donev, Aleksandar, E-mail: donev@courant.nyu.edu; Bhattacharjee, Amit Kumar; Nonaka, Andy

We develop a low Mach number formulation of the hydrodynamic equations describing transport of mass and momentum in a multispecies mixture of incompressible miscible liquids at specified temperature and pressure, which generalizes our prior work on ideal mixtures of ideal gases [Balakrishnan et al., “Fluctuating hydrodynamics of multispecies nonreactive mixtures,” Phys. Rev. E 89 013017 (2014)] and binary liquid mixtures [Donev et al., “Low mach number fluctuating hydrodynamics of diffusively mixing fluids,” Commun. Appl. Math. Comput. Sci. 9(1), 47-105 (2014)]. In this formulation, we combine and extend a number of existing descriptions of multispecies transport available in the literature. Themore » formulation applies to non-ideal mixtures of arbitrary number of species, without the need to single out a “solvent” species, and includes contributions to the diffusive mass flux due to gradients of composition, temperature, and pressure. Momentum transport and advective mass transport are handled using a low Mach number approach that eliminates fast sound waves (pressure fluctuations) from the full compressible system of equations and leads to a quasi-incompressible formulation. Thermal fluctuations are included in our fluctuating hydrodynamics description following the principles of nonequilibrium thermodynamics. We extend the semi-implicit staggered-grid finite-volume numerical method developed in our prior work on binary liquid mixtures [Nonaka et al., “Low mach number fluctuating hydrodynamics of binary liquid mixtures,” http://arxiv.org/abs/1410.2300 (2015)] and use it to study the development of giant nonequilibrium concentration fluctuations in a ternary mixture subjected to a steady concentration gradient. We also numerically study the development of diffusion-driven gravitational instabilities in a ternary mixture and compare our numerical results to recent experimental measurements [Carballido-Landeira et al., “Mixed-mode instability of a miscible interface due to coupling between Rayleigh–Taylor and double-diffusive convective modes,” Phys. Fluids 25, 024107 (2013)] in a Hele-Shaw cell. We find that giant nonequilibrium fluctuations can trigger the instability but are eventually dominated by the deterministic growth of the unstable mode, in both quasi-two-dimensional (Hele-Shaw) and fully three-dimensional geometries used in typical shadowgraph experiments.« less

Cumulative Effects of In Utero Administration of Mixtures of Reproductive Toxicants that Disrupt Common Target Tissues via Diverse Mechanisms of Toxicity

PubMed Central

Rider, Cynthia V.; Furr, Johnathan R.; Wilson, Vickie S.; Gray, L. Earl

2010-01-01

Although risk assessments are typically conducted on a chemical-by-chemical basis, the 1996 Food Quality Protection Act required the US Environmental Protection Agency to consider cumulative risk of chemicals that act via a common mechanism of toxicity. To this end, we are conducting studies with mixtures of chemicals to elucidate mechanisms of joint action at the systemic level with the end goal of providing a framework for assessing the cumulative effects of reproductive toxicants. Previous mixture studies conducted with antiandrogenic chemicals are reviewed briefly and two new studies are described in detail. In all binary mixture studies, rats were dosed during pregnancy with chemicals, singly or in pairs at dosage levels equivalent to approximately one half of the ED50 for hypospadias or epididymal agenesis. The binary mixtures included: androgen receptor (AR) antagonists (vinclozolin plus procymidone), phthalate esters (DBP plus BBP and DEHP plus DBP), a phthalate ester plus an AR antagonist (DBP plus procymidone), a mixed mechanism androgen signaling disruptor (linuron) plus BBP, and two chemicals which disrupt epididymal differentiation through entirely different toxicity pathways: DBP (AR pathway) plus 2,3,7,8 TCDD (AhR pathway). We also conducted multi-component mixture studies combining several “antiandrogens” together. In the first study, seven chemicals (four pesticides and three phthalates) that elicit antiandrogenic effects at two different sites in the androgen signaling pathway (i.e. AR antagonist or inhibition of androgen synthesis) were combined. In the second study, three additional phthalates were added to make a ten chemical mixture. In both the binary mixture studies and the multi-component mixture studies, chemicals that targeted male reproductive tract development displayed cumulative effects that exceeded predictions based upon a response addition model and most often were in accordance with predictions based upon dose addition models. In summary, our results indicate that compounds that act by disparate mechanisms of toxicity to disrupt the dynamic interactions among the interconnected signaling pathways in differentiating tissues produce cumulative dose-additive effects, regardless of the mechanism or mode of action of the individual mixture component. PMID:20487044

COSMO-RS analysis on mixing properties obtained for the systems 1-butyl-X-methylpyridinium tetrafluoroborate [X = 2,3,4] and 1,ω-dibromoalkanes [ω = 1-6].

PubMed

Navas, Ana; Ortega, Juan; Palomar, José; Díaz, Carlos; Vreekamp, Remko

2011-05-07

A theoretical-experimental study for a set of 18 binary systems comprised of [bXmpy][BF(4)] (X=2-4) + 1,ω-Br(CH(2))(v)Br (v =ω=1-6) at a temperature of 298.15 K is presented. The solubility curves are determined for each binary system, establishing the intervals of measurement for the excess properties, H(E)(m) and V(E)(m). These properties are then determined for those systems that present a miscibility zone. Binary systems containing 1,ω-dibromoalkanes with ω=5,6 present reduced solubility intervals at the temperature of 298.15 K. However, the mixtures with 1,1-dibromomethane were totally miscible with the three isomers of 1-butyl-X-methylpyridinium tetrafluoroborate. Mixtures with dibromomethane present H(E)(m) <0, whereas H(E)(m) >0 for the other binary systems. Sigmoidal curves were observed for the V(E)(m) describing expansion and contraction processes for all the systems, except for the mixtures of [b2mpy][BF(4)] with the smaller dibromoalkanes, which present contraction effects. The COSMO-RS methodology was used to estimate the solubilities and the intermolecular interaction energies, giving an acceptable explanation of the behavioral structure of pure compounds and solutions. This journal is © the Owner Societies 2011

Benzoic Acid and Chlorobenzoic Acids: Thermodynamic Study of the Pure Compounds and Binary Mixtures With Water.

PubMed

Reschke, Thomas; Zherikova, Kseniya V; Verevkin, Sergey P; Held, Christoph

2016-03-01

Benzoic acid is a model compound for drug substances in pharmaceutical research. Process design requires information about thermodynamic phase behavior of benzoic acid and its mixtures with water and organic solvents. This work addresses phase equilibria that determine stability and solubility. In this work, Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) was used to model the phase behavior of aqueous and organic solutions containing benzoic acid and chlorobenzoic acids. Absolute vapor pressures of benzoic acid and 2-, 3-, and 4-chlorobenzoic acid from literature and from our own measurements were used to determine pure-component PC-SAFT parameters. Two binary interaction parameters between water and/or benzoic acid were used to model vapor-liquid and liquid-liquid equilibria of water and/or benzoic acid between 280 and 413 K. The PC-SAFT parameters and 1 binary interaction parameter were used to model aqueous solubility of the chlorobenzoic acids. Additionally, solubility of benzoic acid in organic solvents was predicted without using binary parameters. All results showed that pure-component parameters for benzoic acid and for the chlorobenzoic acids allowed for satisfying modeling phase equilibria. The modeling approach established in this work is a further step to screen solubility and to predict the whole phase region of mixtures containing pharmaceuticals. Copyright © 2016 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

A nonlinear isobologram model with Box-Cox transformation to both sides for chemical mixtures.

PubMed

Chen, D G; Pounds, J G

1998-12-01

The linear logistical isobologram is a commonly used and powerful graphical and statistical tool for analyzing the combined effects of simple chemical mixtures. In this paper a nonlinear isobologram model is proposed to analyze the joint action of chemical mixtures for quantitative dose-response relationships. This nonlinear isobologram model incorporates two additional new parameters, Ymin and Ymax, to facilitate analysis of response data that are not constrained between 0 and 1, where parameters Ymin and Ymax represent the minimal and the maximal observed toxic response. This nonlinear isobologram model for binary mixtures can be expressed as [formula: see text] In addition, a Box-Cox transformation to both sides is introduced to improve the goodness of fit and to provide a more robust model for achieving homogeneity and normality of the residuals. Finally, a confidence band is proposed for selected isobols, e.g., the median effective dose, to facilitate graphical and statistical analysis of the isobologram. The versatility of this approach is demonstrated using published data describing the toxicity of the binary mixtures of citrinin and ochratoxin as well as a new experimental data from our laboratory for mixtures of mercury and cadmium.

A nonlinear isobologram model with Box-Cox transformation to both sides for chemical mixtures.

PubMed Central

Chen, D G; Pounds, J G

1998-01-01

The linear logistical isobologram is a commonly used and powerful graphical and statistical tool for analyzing the combined effects of simple chemical mixtures. In this paper a nonlinear isobologram model is proposed to analyze the joint action of chemical mixtures for quantitative dose-response relationships. This nonlinear isobologram model incorporates two additional new parameters, Ymin and Ymax, to facilitate analysis of response data that are not constrained between 0 and 1, where parameters Ymin and Ymax represent the minimal and the maximal observed toxic response. This nonlinear isobologram model for binary mixtures can be expressed as [formula: see text] In addition, a Box-Cox transformation to both sides is introduced to improve the goodness of fit and to provide a more robust model for achieving homogeneity and normality of the residuals. Finally, a confidence band is proposed for selected isobols, e.g., the median effective dose, to facilitate graphical and statistical analysis of the isobologram. The versatility of this approach is demonstrated using published data describing the toxicity of the binary mixtures of citrinin and ochratoxin as well as a new experimental data from our laboratory for mixtures of mercury and cadmium. PMID:9860894

Mixtures of charged colloid and neutral polymer: Influence of electrostatic interactions on demixing and interfacial tension

NASA Astrophysics Data System (ADS)

Denton, Alan R.; Schmidt, Matthias

2005-06-01

The equilibrium phase behavior of a binary mixture of charged colloids and neutral, nonadsorbing polymers is studied within free-volume theory. A model mixture of charged hard-sphere macroions and ideal, coarse-grained, effective-sphere polymers is mapped first onto a binary hard-sphere mixture with nonadditive diameters and then onto an effective Asakura-Oosawa model [S. Asakura and F. Oosawa, J. Chem. Phys. 22, 1255 (1954)]. The effective model is defined by a single dimensionless parameter—the ratio of the polymer diameter to the effective colloid diameter. For high salt-to-counterion concentration ratios, a free-volume approximation for the free energy is used to compute the fluid phase diagram, which describes demixing into colloid-rich (liquid) and colloid-poor (vapor) phases. Increasing the range of electrostatic interactions shifts the demixing binodal toward higher polymer concentration, stabilizing the mixture. The enhanced stability is attributed to a weakening of polymer depletion-induced attraction between electrostatically repelling macroions. Comparison with predictions of density-functional theory reveals a corresponding increase in the liquid-vapor interfacial tension. The predicted trends in phase stability are consistent with observed behavior of protein-polysaccharide mixtures in food colloids.

The effect of vapor polarity and boiling point on breakthrough for binary mixtures on respirator carbon.

PubMed

Robbins, C A; Breysse, P N

1996-08-01

This research evaluated the effect of the polarity of a second vapor on the adsorption of a polar and a nonpolar vapor using the Wheeler model. To examine the effect of polarity, it was also necessary to observe the effect of component boiling point. The 1% breakthrough time (1% tb), kinetic adsorption capacity (W(e)), and rate constant (kv) of the Wheeler model were determined for vapor challenges on carbon beds for both p-xylene and pyrrole (referred to as test vapors) individually, and in equimolar binary mixtures with the polar and nonpolar vapors toluene, p-fluorotoluene, o-dichlorobenzene, and p-dichlorobenzene (referred to as probe vapors). Probe vapor polarity (0 to 2.5 Debye) did not systematically alter the 1% tb, W(e), or kv of the test vapors. The 1% tb and W(e) for test vapors in binary mixtures can be estimated reasonably well, using the Wheeler model, from single-vapor data (1% tb +/- 30%, W(e) +/- 20%). The test vapor 1% tb depended mainly on total vapor concentration in both single and binary systems. W(e) was proportional to test vapor fractional molar concentration (mole fraction) in mixtures. The kv for p-xylene was significantly different (p < or = 0.001) when compared according to probe boiling point; however, these differences were apparently of limited importance in estimating 1% tb for the range of boiling points tested (111 to 180 degrees C). Although the polarity and boiling point of chemicals in the range tested are not practically important in predicting 1% tb with the Wheeler model, an effect due to probe boiling point is suggested, and tests with chemicals of more widely ranging boiling point are warranted. Since the 1% tb, and thus, respirator service life, depends mainly on total vapor concentration, these data underscore the importance of taking into account the presence of other vapors when estimating respirator service life for a vapor in a mixture.

Differentiation of Chemical Components in a Binary Solvent Vapor Mixture Using Carbon/Polymer Composite-Based Chemiresistors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Patel, Sanjay V.; Jenkins, Mark W.; Hughes, Robert C.

1999-07-19

We demonstrate a ''universal solvent sensor'' constructed from a small array of carbon/polymer composite chemiresistors that respond to solvents spanning a wide range of Hildebrand volubility parameters. Conductive carbon particles provide electrical continuity in these composite films. When the polymer matrix absorbs solvent vapors, the composite film swells, the average separation between carbon particles increases, and an increase in film resistance results, as some of the conduction pathways are broken. The adverse effects of contact resistance at high solvent concentrations are reported. Solvent vapors including isooctane, ethanol, dlisopropyhnethylphosphonate (DIMP), and water are correctly identified (''classified'') using three chemiresistors, their compositemore » coatings chosen to span the full range of volubility parameters. With the same three sensors, binary mixtures of solvent vapor and water vapor are correctly classified, following classification, two sensors suffice to determine the concentrations of both vapor components. Polyethylene vinylacetate and polyvinyl alcohol (PVA) are two such polymers that are used to classify binary mixtures of DIMP with water vapor; the PVA/carbon-particle-composite films are sensitive to less than 0.25{degree}A relative humidity. The Sandia-developed VERI (Visual-Empirical Region of Influence) technique is used as a method of pattern recognition to classify the solvents and mixtures and to distinguish them from water vapor. In many cases, the response of a given composite sensing film to a binary mixture deviates significantly from the sum of the responses to the isolated vapor components at the same concentrations. While these nonlinearities pose significant difficulty for (primarily) linear methods such as principal components analysis, VERI handles both linear and nonlinear data with equal ease. In the present study the maximum speciation accuracy is achieved by an array containing three or four sensor elements, with the addition of more sensors resulting in a measurable accuracy decrease.« less

Investigating the discrimination potential of linear and nonlinear spectral multivariate calibrations for analysis of phenolic compounds in their binary and ternary mixtures and calculation pKa values.

PubMed

Rasouli, Zolaikha; Ghavami, Raouf

2016-08-05

Vanillin (VA), vanillic acid (VAI) and syringaldehyde (SIA) are important food additives as flavor enhancers. The current study for the first time is devote to the application of partial least square (PLS-1), partial robust M-regression (PRM) and feed forward neural networks (FFNNs) as linear and nonlinear chemometric methods for the simultaneous detection of binary and ternary mixtures of VA, VAI and SIA using data extracted directly from UV-spectra with overlapped peaks of individual analytes. Under the optimum experimental conditions, for each compound a linear calibration was obtained in the concentration range of 0.61-20.99 [LOD=0.12], 0.67-23.19 [LOD=0.13] and 0.73-25.12 [LOD=0.15] μgmL(-1) for VA, VAI and SIA, respectively. Four calibration sets of standard samples were designed by combination of a full and fractional factorial designs with the use of the seven and three levels for each factor for binary and ternary mixtures, respectively. The results of this study reveal that both the methods of PLS-1 and PRM are similar in terms of predict ability each binary mixtures. The resolution of ternary mixture has been accomplished by FFNNs. Multivariate curve resolution-alternating least squares (MCR-ALS) was applied for the description of spectra from the acid-base titration systems each individual compound, i.e. the resolution of the complex overlapping spectra as well as to interpret the extracted spectral and concentration profiles of any pure chemical species identified. Evolving factor analysis (EFA) and singular value decomposition (SVD) were used to distinguish the number of chemical species. Subsequently, their corresponding dissociation constants were derived. Finally, FFNNs has been used to detection active compounds in real and spiked water samples. Copyright © 2016 Elsevier B.V. All rights reserved.

Investigating the discrimination potential of linear and nonlinear spectral multivariate calibrations for analysis of phenolic compounds in their binary and ternary mixtures and calculation pKa values

NASA Astrophysics Data System (ADS)

Rasouli, Zolaikha; Ghavami, Raouf

2016-08-01

Vanillin (VA), vanillic acid (VAI) and syringaldehyde (SIA) are important food additives as flavor enhancers. The current study for the first time is devote to the application of partial least square (PLS-1), partial robust M-regression (PRM) and feed forward neural networks (FFNNs) as linear and nonlinear chemometric methods for the simultaneous detection of binary and ternary mixtures of VA, VAI and SIA using data extracted directly from UV-spectra with overlapped peaks of individual analytes. Under the optimum experimental conditions, for each compound a linear calibration was obtained in the concentration range of 0.61-20.99 [LOD = 0.12], 0.67-23.19 [LOD = 0.13] and 0.73-25.12 [LOD = 0.15] μg mL- 1 for VA, VAI and SIA, respectively. Four calibration sets of standard samples were designed by combination of a full and fractional factorial designs with the use of the seven and three levels for each factor for binary and ternary mixtures, respectively. The results of this study reveal that both the methods of PLS-1 and PRM are similar in terms of predict ability each binary mixtures. The resolution of ternary mixture has been accomplished by FFNNs. Multivariate curve resolution-alternating least squares (MCR-ALS) was applied for the description of spectra from the acid-base titration systems each individual compound, i.e. the resolution of the complex overlapping spectra as well as to interpret the extracted spectral and concentration profiles of any pure chemical species identified. Evolving factor analysis (EFA) and singular value decomposition (SVD) were used to distinguish the number of chemical species. Subsequently, their corresponding dissociation constants were derived. Finally, FFNNs has been used to detection active compounds in real and spiked water samples.

Composition inversion in mixtures of binary colloids and polymer

NASA Astrophysics Data System (ADS)

Zhang, Isla; Pinchaipat, Rattachai; Wilding, Nigel B.; Faers, Malcolm A.; Bartlett, Paul; Evans, Robert; Royall, C. Patrick

2018-05-01

Understanding the phase behaviour of mixtures continues to pose challenges, even for systems that might be considered "simple." Here, we consider a very simple mixture of two colloidal and one non-adsorbing polymer species, which can be simplified even further to a size-asymmetrical binary mixture, in which the effective colloid-colloid interactions depend on the polymer concentration. We show that this basic system exhibits surprisingly rich phase behaviour. In particular, we enquire whether such a system features only a liquid-vapor phase separation (as in one-component colloid-polymer mixtures) or whether, additionally, liquid-liquid demixing of two colloidal phases can occur. Particle-resolved experiments show demixing-like behaviour, but when combined with bespoke Monte Carlo simulations, this proves illusory, and we reveal that only a single liquid-vapor transition occurs. Progressive migration of the small particles to the liquid phase as the polymer concentration increases gives rise to composition inversion—a maximum in the large particle concentration in the liquid phase. Close to criticality, the density fluctuations are found to be dominated by the larger colloids.

Original predictive approach to the compressibility of pharmaceutical powder mixtures based on the Kawakita equation.

PubMed

Mazel, Vincent; Busignies, Virginie; Duca, Stéphane; Leclerc, Bernard; Tchoreloff, Pierre

2011-05-30

In the pharmaceutical industry, tablets are obtained by the compaction of two or more components which have different physical properties and compaction behaviours. Therefore, it could be interesting to predict the physical properties of the mixture using the single-component results. In this paper, we have focused on the prediction of the compressibility of binary mixtures using the Kawakita model. Microcrystalline cellulose (MCC) and L-alanine were compacted alone and mixed at different weight fractions. The volume reduction, as a function of the compaction pressure, was acquired during the compaction process ("in-die") and after elastic recovery ("out-of-die"). For the pure components, the Kawakita model is well suited to the description of the volume reduction. For binary mixtures, an original approach for the prediction of the volume reduction without using the effective Kawakita parameters was proposed and tested. The good agreement between experimental and predicted data proved that this model was efficient to predict the volume reduction of MCC and L-alanine mixtures during compaction experiments. Copyright © 2011 Elsevier B.V. All rights reserved.

Solubility Limits in Lennard-Jones Mixtures: Effects of Disparate Molecule Geometries.

PubMed

Dyer, Kippi M; Perkyns, John S; Pettitt, B Montgomery

2015-07-23

In order to better understand general effects of the size and energy disparities between macromolecules and solvent molecules in solution, especially for macromolecular constructs self-assembled from smaller molecules, we use the first- and second-order exact bridge diagram extensions of the HNC integral equation theory to investigate single-component, binary, ternary, and quaternary mixtures of Lennard-Jones fluids. For pure fluids, we find that the HNCH3 bridge function integral equation (i.e., exact to third order in density) is necessary to quantitatively predict the pure gas and pure liquid sides of the coexistence region of the phase diagram of the Lennard-Jones fluid. For the mixtures, we find that the HNCH2 bridge function integral equation is sufficient to qualitatively predict solubility in the binary, ternary, and quaternary mixtures, up to the nominal solubility limit. The results, as limiting cases, should be useful to several problems, including accurate phase diagram predictions for complex mixtures, design of self-assembling nanostructures via solvent controls, and the solvent contributions to the conformational behavior of macromolecules in complex fluids.

Trophic transfer potential of two different crystalline phases of TiO2 NPs from Chlorella sp. to Ceriodaphnia dubia.

PubMed

Iswarya, V; Bhuvaneshwari, M; Chandrasekaran, N; Mukherjee, Amitava

2018-04-01

Owing to the increase in the usage of titanium dioxide nanoparticles (TiO 2 NPs), their release into the aquatic environment is inevitable. In the aquatic ecosystem, TiO 2 NPs can bio-magnify at various trophic levels in the food chain through dietary exposure. In the current study, the trophic transfer potential of two crystalline phases of TiO 2, anatase and rutile nanoparticles (individual as well as a binary mixture) has been evaluated in the lake water matrix using algae-daphnia system. Chlorella sp. and Ceriodaphnia dubia were used as test organisms to represent the algae-daphnia food chain of the freshwater ecosystem. Other than crystallinity, the effect of irradiation (visible and UV-A) was also investigated at the test concentrations, 75, 300, and 1200 μM. TiO 2 NPs treated algal diet produced significant mortality only at the test concentrations, 300 and 1200 μM. The type of irradiation and crystallinity doesn't have any impact on the mortality of daphnids through the dietary exposure of TiO 2 NPs. Comparing the mixture with individual NPs, binary mixture induced less mortality on C. dubia which signifies the antagonistic effect of NPs when they coexist. Statistical modeling confirmed the antagonistic effect of the binary mixture on C. dubia. As individual NPs, anatase and rutile forms showed a maximum Ti accumulation under UV-A and visible irradiation, respectively. BMF of TiO 2 NPs has been in validation with the bioaccumulation noted in C. dubia. Individual NPs (75 μM) showed higher BMF value of ∼23 under both UV-A (anatase) and visible (rutile) irradiation. Individual NPs showing higher BMF confirmed their trophic transfer potential in the aquatic food chain, primarily through the diet. In contrast, the binary mixture obtained a higher BMF of 1.9 and 0.79 at 75 and 300 μM under visible and UV-A irradiation, respectively. The plausible reason behind this decrement was the antagonistic effect of the mixture which significantly reduced their Ti bioaccumulation on C. dubia. Copyright © 2018 Elsevier B.V. All rights reserved.

Molecular dynamics simulation for the test of calibrated OPLS-AA force field for binary liquid mixture of tri-iso-amyl phosphate and n-dodecane.

PubMed

Das, Arya; Ali, Sk Musharaf

2018-02-21

Tri-isoamyl phosphate (TiAP) has been proposed to be an alternative for tri-butyl phosphate (TBP) in the Plutonium Uranium Extraction (PUREX) process. Recently, we have successfully calibrated and tested all-atom optimized potentials for liquid simulations using Mulliken partial charges for pure TiAP, TBP, and dodecane by performing molecular dynamics (MD) simulation. It is of immense importance to extend this potential for the various molecular properties of TiAP and TiAP/n-dodecane binary mixtures using MD simulation. Earlier, efforts were devoted to find out a suitable force field which can explain both structural and dynamical properties by empirical parameterization. Therefore, the present MD study reports the structural, dynamical, and thermodynamical properties with different mole fractions of TiAP-dodecane mixtures at the entire range of mole fraction of 0-1 employing our calibrated Mulliken embedded optimized potentials for liquid simulation (OPLS) force field. The calculated electric dipole moment of TiAP was seen to be almost unaffected by the TiAP concentration in the dodecane diluent. The calculated liquid densities of the TiAP-dodecane mixture are in good agreement with the experimental data. The mixture densities at different temperatures are also studied which was found to be reduced with temperature as expected. The plot of diffusivities for TiAP and dodecane against mole fraction in the binary mixture intersects at a composition in the range of 25%-30% of TiAP in dodecane, which is very much closer to the TBP/n-dodecane composition used in the PUREX process. The excess volume of mixing was found to be positive for the entire range of mole fraction and the excess enthalpy of mixing was shown to be endothermic for the TBP/n-dodecane mixture as well as TiAP/n-dodecane mixture as reported experimentally. The spatial pair correlation functions are evaluated between TiAP-TiAP and TiAP-dodecane molecules. Further, shear viscosity has been computed by performing the non-equilibrium molecular dynamics employing the periodic perturbation method. The calculated shear viscosity of the binary mixture is found to be in excellent agreement with the experimental values. The use of the newly calibrated OPLS force field embedding Mulliken charges is shown to be equally reliable in predicting the structural and dynamical properties for the mixture without incorporating any arbitrary scaling in the force field or Lennard-Jones parameters. Further, the present MD simulation results demonstrate that the Stokes-Einstein relation breaks down at the molecular level. The present methodology might be adopted to evaluate the liquid state properties of an aqueous-organic biphasic system, which is of great significance in the interfacial science and technology.

Molecular dynamics simulation for the test of calibrated OPLS-AA force field for binary liquid mixture of tri-iso-amyl phosphate and n-dodecane

NASA Astrophysics Data System (ADS)

Das, Arya; Ali, Sk. Musharaf

2018-02-01

Tri-isoamyl phosphate (TiAP) has been proposed to be an alternative for tri-butyl phosphate (TBP) in the Plutonium Uranium Extraction (PUREX) process. Recently, we have successfully calibrated and tested all-atom optimized potentials for liquid simulations using Mulliken partial charges for pure TiAP, TBP, and dodecane by performing molecular dynamics (MD) simulation. It is of immense importance to extend this potential for the various molecular properties of TiAP and TiAP/n-dodecane binary mixtures using MD simulation. Earlier, efforts were devoted to find out a suitable force field which can explain both structural and dynamical properties by empirical parameterization. Therefore, the present MD study reports the structural, dynamical, and thermodynamical properties with different mole fractions of TiAP-dodecane mixtures at the entire range of mole fraction of 0-1 employing our calibrated Mulliken embedded optimized potentials for liquid simulation (OPLS) force field. The calculated electric dipole moment of TiAP was seen to be almost unaffected by the TiAP concentration in the dodecane diluent. The calculated liquid densities of the TiAP-dodecane mixture are in good agreement with the experimental data. The mixture densities at different temperatures are also studied which was found to be reduced with temperature as expected. The plot of diffusivities for TiAP and dodecane against mole fraction in the binary mixture intersects at a composition in the range of 25%-30% of TiAP in dodecane, which is very much closer to the TBP/n-dodecane composition used in the PUREX process. The excess volume of mixing was found to be positive for the entire range of mole fraction and the excess enthalpy of mixing was shown to be endothermic for the TBP/n-dodecane mixture as well as TiAP/n-dodecane mixture as reported experimentally. The spatial pair correlation functions are evaluated between TiAP-TiAP and TiAP-dodecane molecules. Further, shear viscosity has been computed by performing the non-equilibrium molecular dynamics employing the periodic perturbation method. The calculated shear viscosity of the binary mixture is found to be in excellent agreement with the experimental values. The use of the newly calibrated OPLS force field embedding Mulliken charges is shown to be equally reliable in predicting the structural and dynamical properties for the mixture without incorporating any arbitrary scaling in the force field or Lennard-Jones parameters. Further, the present MD simulation results demonstrate that the Stokes-Einstein relation breaks down at the molecular level. The present methodology might be adopted to evaluate the liquid state properties of an aqueous-organic biphasic system, which is of great significance in the interfacial science and technology.

Proteomic analysis of a model fish species exposed to individual pesticides and a binary mixture

EPA Science Inventory

Aquatic organisms are often exposed to multiple pesticides simultaneously. Due to the relatively poor characterization of mixture constituent interactions and the potential for highly complex exposure scenarios, there is considerable uncertainty in understanding the toxicity of m...

Boiling Temperature vs. Composition. An Almost-Exact Explicit Equation for a Binary Mixture Following Raoult's Law.

ERIC Educational Resources Information Center

Cardinali, Mario Emilio; Giomini, Claudio

1989-01-01

Proposes a simple procedure based on an expansion of the exponential terms of Raoult's law by applying it to the case of the benzene-toluene mixture. The results with experimental values are presented as a table. (YP)

Separation of non-racemic mixtures of enantiomers: an essential part of optical resolution.

PubMed

Faigl, Ferenc; Fogassy, Elemér; Nógrádi, Mihály; Pálovics, Emese; Schindler, József

2010-03-07

Non-racemic enantiomeric mixtures form homochiral and heterochiral aggregates in melt or suspension, during adsorption or recrystallization, and these diastereomeric associations determine the distribution of the enantiomers between the solid and other (liquid or vapour) phases. That distribution depends on the stability order of the homo- and heterochiral aggregates (conglomerate or racemate formation). Therefore, there is a correlation between the binary melting point phase diagrams and the experimental ee(I)vs. ee(0) curves (ee(I) refers to the crystallized enantiomeric mixtures, ee(0) is the composition of the starting ones). Accordingly, distribution of the enantiomeric mixtures between two phases is characteristic and usually significant enrichment can be achieved. There are two exceptions: no enrichment could be observed under thermodynamically controlled conditions when the starting enantiomer composition corresponded to the eutectic composition, or when the method used was unsuitable for separation. In several cases, when kinetic control governed the crystallization, the character of the ee(0)-ee(I) curve did not correlate with the melting point binary phase diagram.

Can an ammonium-based room temperature ionic liquid counteract the urea-induced denaturation of a small peptide?

PubMed

Ghosh, Soumadwip; Dey, Souvik; Patel, Mahendra; Chakrabarti, Rajarshi

2017-03-15

The folding/unfolding equilibrium of proteins in aqueous medium can be altered by adding small organic molecules generally termed as co-solvents. Denaturants such as urea are instrumental in the unfolding of proteins while protecting osmolytes favour the folded ensemble. Recently, room temperature ionic liquids (ILs) have been shown to counteract the deleterious effect of urea on proteins. In this paper, using atomistic molecular dynamics we show that a ternary mixture containing a particular ammonium-based IL, triethylammonium acetate (TEAA), and urea (in 1 : 5 molar ratio) helps a small 15-residue S-peptide analogue regain most of its native structure, whereas a binary aqueous mixture containing a large amount of urea alone completely distorts it. Our simulations show that the denaturant urea directly interacts with the peptide backbone in the binary mixture while for the ternary mixture both urea as well as the IL are preferentially excluded from the peptide surface.

Electro-olfactogram and multiunit olfactory receptor responses to binary and trinary mixtures of amino acids in the channel catfish, Ictalurus punctatus

PubMed Central

1989-01-01

In vivo electrophysiological recordings from populations of olfactory receptor neurons in the channel catfish, Ictalurus punctatus, clearly showed that responses to binary and trinary mixtures of amino acids were predictable with knowledge obtained from previous cross-adaptation studies of the relative independence of the respective binding sites of the component stimuli. All component stimuli, from which equal aliquots were drawn to form the mixtures, were adjusted in concentration to provide for approximately equal response magnitudes. The magnitude of the response to a mixture whose component amino acids showed significant cross-reactivity was equivalent to the response to any single component used to form that mixture. A mixture whose component amino acids showed minimal cross-adaptation produced a significantly larger relative response than a mixture whose components exhibited considerable cross-reactivity. This larger response approached the sum of the responses to the individual component amino acids tested at the resulting concentrations in the mixture, even though olfactory receptor dose-response functions for amino acids in this species are characterized by extreme sensory compression (i.e., successive concentration increments produce progressively smaller physiological responses). Thus, the present study indicates that the response to sensory stimulation of olfactory receptor sites is more enhanced by the activation of different receptor site types than by stimulus interaction at a single site type. PMID:2703818

Breakdown and Limit of Continuum Diffusion Velocity for Binary Gas Mixtures from Direct Simulation

NASA Astrophysics Data System (ADS)

Martin, Robert Scott; Najmabadi, Farrokh

2011-05-01

This work investigates the breakdown of the continuum relations for diffusion velocity in inert binary gas mixtures. Values of the relative diffusion velocities for components of a gas mixture may be calculated using of Chapman-Enskog theory and occur not only due to concentration gradients, but also pressure and temperature gradients in the flow as described by Hirschfelder. Because Chapman-Enskog theory employs a linear perturbation around equilibrium, it is expected to break down when the velocity distribution deviates significantly from equilibrium. This breakdown of the overall flow has long been an area of interest in rarefied gas dynamics. By comparing the continuum values to results from Bird's DS2V Monte Carlo code, we propose a new limit on the continuum approach specific to binary gases. To remove the confounding influence of an inconsistent molecular model, we also present the application of the variable hard sphere (VSS) model used in DS2V to the continuum diffusion velocity calculation. Fitting sample asymptotic curves to the breakdown, a limit, Vmax, that is a fraction of an analytically derived limit resulting from the kinetic temperature of the mixture is proposed. With an expected deviation of only 2% between the physical values and continuum calculations within ±Vmax/4, we suggest this as a conservative estimate on the range of applicability for the continuum theory.

Condensation of binary mixtures on horizontal tubes

NASA Astrophysics Data System (ADS)

Büchner, A.; Reif, A.; Rehfeldt, S.; Klein, H.

2017-12-01

The two most common models to describe the condensation of binary mixtures are the equilibrium model by Silver (Trans Inst Chem Eng 25:30-42, 1947) and the film model by Colburn and Drew (Transactions of the American Institute of Chemical Engineers 33:197-215, 1937), which is stated by Webb et al. (Int J Heat Mass Transf 39:3147-3156, 1996) as more accurate. The film model describes the outer heat transfer coefficient by subdividing it into two separate resistances against the heat transfer. The resistance of the liquid condensate film on the tube can be calculated with equations for the condensation of pure substances for the analogous flow pattern and geometry using the property data of the mixture. The resistance in the gas phase can be described by a thermodynamic parameter Z and the single phase heat transfer coefficient α G . In this work measurements for condensation of the binary mixtures n-pentane/iso-octane and iso-propanol/water on horizontal tubes for free convection are carried out. The obtained results are compared with the film model by Colburn and Drew (Transactions of the American Institute of Chemical Engineers 33:197-215, 1937). The comparison shows a rather big deviation between the theoretical model and the experimental results. To improve the prediction quality an own model based on dimensionless numbers is proposed, which describes the experimental results of this work significantly better than the film model.

Thermodiffusion Coefficient Analysis of n-Dodecane /n-Hexane Mixture at Different Mass Fractions and Pressure Conditions

NASA Astrophysics Data System (ADS)

Lizarraga, Ion; Bou-Ali, M. Mounir; Santamaría, C.

2018-03-01

In this study, the thermodiffusion coefficient of n-dodecane/n-hexane binary mixture at 25 ∘C mean temperature was determined for several pressure conditions and mass fractions. The experimental technique used to determine the thermodiffusion coefficient was the thermograviational column of cylindrical configuration. In turn, thermophysical properties, such as density, thermal expansion, mass expansion and dynamic viscosity up to 10 MPa were also determined. The results obtained in this work showed a linear relation between the thermophysical properties and the pressure. Thermodiffusion coefficient values confirm a linear effect when the pressure increases. Additionally, a new correlation based on the thermodiffusion coefficient for n C12/n C6 binary mixture at 25 ∘C temperature for any mass fraction and pressures, which reproduces the data within the experimental error, was proposed.

Phase equilibrium measurements on twelve binary mixtures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Giles, N.F.; Wilson, H.L.; Wilding, W.V.

1996-11-01

Phase equilibrium measurements have been performed on twelve binary mixtures. The PTx method was used to obtain vapor-liquid equilibrium data for the following binary systems at two temperatures each: ethanethiol + propylene; nitrobenzene + methanol; pyridine + ethyl acetate; octane + tert-amyl methyl ether; diisopropyl ether + butane; 1,3-dichloro-2-propanol + epichlorohydrin; 2,3-dichloro-1-propanol + epichlorohydrin; 2,3-epoxy-1-propanol + epichlorohydrin; 3-chloro-1,2-propanediol + epichlorohydrin; methanol + hydrogen cyanide. For these systems, equilibrium vapor and liquid phase compositions were derived from the PTx data using the Soave equation of state to represent the vapor phase and the Wilson, NRTL, or Redlich-Kister activity coefficient model tomore » represent the liquid phase. The infinite dilution activity coefficient of methylamine in N-methyl-2-pyrrolidone was determined at three temperatures by performing PTx measurements on the N-methyl-2-pyrrolidone was determined at three temperatures by performing PTx measurements on the N-methyl-2-pyrrolidone-rich half of the binary. Liquid-liquid equilibrium studies were made on the triethylene glycol + 1-pentene system at two temperatures by directly analyzing samples taken from each liquid phase.« less

Refractive index and solubility control of para-cymene solutions for index-matched fluid-structure interaction studies

NASA Astrophysics Data System (ADS)

Fort, Charles; Fu, Christopher D.; Weichselbaum, Noah A.; Bardet, Philippe M.

2015-12-01

To deploy optical diagnostics such as particle image velocimetry or planar laser-induced fluorescence (PLIF) in complex geometries, it is beneficial to use index-matched facilities. A binary mixture of para-cymene and cinnamaldehyde provides a viable option for matching the refractive index of acrylic, a common material for scaled models and test sections. This fluid is particularly appropriate for large-scale facilities and when a low-density and low-viscosity fluid is sought, such as in fluid-structure interaction studies. This binary solution has relatively low kinematic viscosity and density; its use enables the experimentalist to select operating temperature and to increase fluorescence signal in PLIF experiments. Measurements of spectral and temperature dependence of refractive index, density, and kinematic viscosity are reported. The effect of the binary mixture on solubility control of Rhodamine 6G is also characterized.

Utilisation of the isobole methodology to study dietary peptide-drug and peptide-peptide interactive effects on dipeptidyl peptidase IV (DPP-IV) inhibition.

PubMed

Nongonierma, Alice B; FitzGerald, Richard J

2015-01-01

Inhibition of dipeptidyl peptidase-IV (DPP-IV) is used as a means to regulate post-prandial serum glucose in type 2 diabetics. The effect of drug (Sitagliptin®)/peptide and binary peptide mixtures on DPP-IV inhibition was studied using an isobole approach. Five peptides (Ile-Pro-Ile-Gln-Tyr, Trp-Lys, Trp-Pro, Trp-Arg and Trp-Leu), having DPP-IV half maximum inhibitory concentration values (IC₅₀)<60 μM and reported to act through different inhibition mechanisms, were investigated. The dose response relationship of Sitagliptin : peptide (1:0, 0:1, 1:852, 1:426 and 1:1704 on a molar basis) and binary Ile-Pro-Ile-Gln-Tyr : peptide (1:0, 0:1, 1:1, 1:2 and 2:1 on a molar basis) mixtures for DPP-IV inhibition was characterised. Isobolographic analysis showed, in most instances, an additive effect on DPP-IV inhibition. However, a synergistic effect was observed with two Sitagliptin:Ile-Pro-Ile-Gln-Tyr (1:426 and 1:852) mixtures and an antagonistic effect was seen with one Sitagliptin : Trp-Pro (1:852) mixture, and three binary peptide mixtures (Ile-Pro-Ile-Gln-Tyr : Trp-Lys (1:1 and 2:1) and Ile-Pro-Ile-Gln-Tyr:Trp-Leu (1:2)). The results show that Sitagliptin and food protein-derived peptides can interact, thereby enhancing overall DPP-IV inhibition. Combination of Sitagliptin with food protein-derived peptides may help in reducing drug dosage and possible associated side-effects.

An evaluation of three-dimensional modeling of compaction cycles by analyzing the densification behavior of binary and ternary mixtures.

PubMed

Picker, K M; Bikane, F

2001-08-01

The aim of the study is to use the 3D modeling technique of compaction cycles for analysis of binary and ternary mixtures. Three materials with very different deformation and densification characteristics [cellulose acetate (CAC), dicalcium phosphate dihydrate (EM) and theophylline monohydrate (TM)] have been tableted at graded maximum relative densities (rhorel, max) on an eccentric tableting machine. Following that, graded binary mixtures from CAC and EM have been compacted. Finally, the same ratios of CAC and EM have been tableted in a ternary mixture with 20 vol% TM. All compaction cycles have been analyzed by using different data analysis methods. Three-dimensional modeling, conventional determination of the slope of the Heckel function, determination of the elastic recovery during decompression, and calculations according to the pressure-time function were the methods of choice. The results show that the 3D model technique is able to gain the information in one step instead of three different approaches, which is an advantage for formulation development. The results show that this model enables one to better distinguish the compaction properties of mixtures and the interaction of the components in the tablet than 2D models. Furthermore, the information by 3D modeling is more precise since in the slope K of the Heckel-plot (in die) elasticity is included, and in the parameters of the pressure-time function beta and gamma plastic deformation due to pressure is included. The influence of time and pressure on the displacement can now be differentiated.

Evaluation of alfalfa-tall fescue mixtures across multiple environments

USDA-ARS?s Scientific Manuscript database

Binary grass-legume mixtures can benefit forage production systems in different ways helping growers cope both with increasing input costs (e.g., N fertilizer, herbicides) and potentially more variable weather. The main objective of this study was to evaluate alfalfa (Medicago sativa L.) and tall f...

Metal/ceramic composites with high hydrogen permeability

DOEpatents

Dorris, Stephen E.; Lee, Tae H.; Balachandran, Uthamalingam

2003-05-27

A membrane for separating hydrogen from fluids is provided comprising a sintered homogenous mixture of a ceramic composition and a metal. The metal may be palladium, niobium, tantalum, vanadium, or zirconium or a binary mixture of palladium with another metal such as niobium, silver, tantalum, vanadium, or zirconium.

Binary mixtures of condensates in generic confining potentials

NASA Astrophysics Data System (ADS)

Facchi, P.; Florio, G.; Pascazio, S.; Pepe, F. V.

2011-12-01

We study a binary mixture of Bose-Einstein condensates, confined in a generic potential, in the Thomas-Fermi approximation. We search for the zero-temperature ground state of the system, both in the case of fixed numbers of particles and fixed chemical potentials. For generic potentials, we analyze the transition from mixed to separated ground-state configurations as the inter-species interaction increases. We derive a simple formula that enables one to determine the location of the domain walls. Finally, we find criteria for the energetic stability of separated configurations, depending on the number and the position of the domain walls separating the two species.

Sol-gel type synthesis of Bi.sub.2 (Sr,Ta.sub.2)O.sub.9 using an acetate based system

DOEpatents

Boyle, Timothy J.

1997-01-01

A method of forming a layered-perovskite bismuth-strontium-tantalum oxide (SBT) ferroelectric material is performed by dissolving a bismuth compound in a first solvent to form a first solution, mixing a strontium compound and a tantalum compound to form a binary mixture, dissolving the binary mixture in a second solvent to form a second solution, mixing the first solution with the second solution to form a SBT precursor solution, evaporating the first and second solvents to form a SBT precursor material and subsequently sintering said SBT precursor material in the presence of oxygen.

Sol-gel type synthesis of Bi{sub 2}(Sr,Ta{sub 2})O{sub 9} using an acetate based system

DOEpatents

Boyle, T.J.

1997-11-04

A method of forming a layered-perovskite bismuth-strontium-tantalum oxide (SBT) ferroelectric material is performed by dissolving a bismuth compound in a first solvent to form a first solution, mixing a strontium compound and a tantalum compound to form a binary mixture, dissolving the binary mixture in a second solvent to form a second solution, mixing the first solution with the second solution to form a SBT precursor solution, evaporating the first and second solvents to form a SBT precursor material and subsequently sintering said SBT precursor material in the presence of oxygen. 6 figs.

Transport properties of nonelectrolyte liquid mixtures—VI. Viscosimetric study of binary mixtures of hexafluorobenzene with aromatic hydrocarbons

NASA Astrophysics Data System (ADS)

Dymond, J. H.; Robertson, J.

1985-01-01

Viscosity coefficients for binary mixtures of hexafluorobenzene with benzene, toluene, para-xylene, and mesitylene have been measured along the saturation line at temperatures from 15 to 120°C using specially designed capillary viscometers. Densities were measured using a pyknometer and volume-change apparatus. Deviations of the viscosities from a rectilinear dependence on mole fraction are consistent with enhanced interactions between unlike species, which increase with increasing number of methyl groups on the aromatic hydrocarbon and decrease with increasing temperature. The application of the Grunberg and Nissan equation, the Hildebrand equation, and energy of activation theories to these results is examined.

Theory of anomalous critical-cluster content in high-pressure binary nucleation.

PubMed

Kalikmanov, V I; Labetski, D G

2007-02-23

Nucleation experiments in binary (a-b) mixtures, when component a is supersaturated and b (carrier gas) is undersaturated, reveal that for some mixtures at high pressures the a content of the critical cluster dramatically decreases with pressure contrary to expectations based on classical nucleation theory. We show that this phenomenon is a manifestation of the dominant role of the unlike interactions at high pressures resulting in the negative partial molar volume of component a in the vapor phase beyond the compensation pressure. The analysis is based on the pressure nucleation theorem for multicomponent systems which is invariant to a nucleation model.

Formation of an amorphous phase and its crystallization in the immiscible Nb-Zr system by mechanical alloying

NASA Astrophysics Data System (ADS)

Al-Aqeeli, N.; Suryanarayana, C.; Hussein, M. A.

2013-10-01

Mechanical alloying of binary Nb-Zr powder mixtures was carried out to evaluate the formation of metastable phases in this immiscible system. The milled powders were characterized for their constitution and structure by X-ray diffraction and transmission electron microscopy methods. It was shown that an amorphous phase had formed on milling the binary powder mixture for about 10 h and that it had crystallized on subsequent milling up to 50-70 h, referred to as mechanical crystallization. Thermodynamic and structural arguments have been presented to explain the formation of the amorphous phase and its subsequent crystallization.

The susceptibility critical exponent for a nonaqueous ionic binary mixture near a consolute point

NASA Technical Reports Server (NTRS)

Zhang, Kai C.; Briggs, Matthew E.; Gammon, Robert W.; Levelt Sengers, J. M. H.

1992-01-01

We report turbidity measurements of a nonaqueous ionic solution of triethyl n-hexylammonium triethyl n-hexylboride in diphenyl ether. A classical susceptibility critical exponent gamma = 1.01 +/- 0.01 is obtained over the reduced temperature range t between values of 0.1 and 0.0001. The best fits of the sample transmission had a standard deviation of 0.39 percent over this range. Ising and spherical model critical exponents are firmly excluded. The correlation length amplitude xi sub 0 from fitting is 1.0 +/- 0.2 nm which is much larger than values found in neutral fluids and some aqueous binary mixtures.

Quantitative analysis of binary polymorphs mixtures of fusidic acid by diffuse reflectance FTIR spectroscopy, diffuse reflectance FT-NIR spectroscopy, Raman spectroscopy and multivariate calibration.

PubMed

Guo, Canyong; Luo, Xuefang; Zhou, Xiaohua; Shi, Beijia; Wang, Juanjuan; Zhao, Jinqi; Zhang, Xiaoxia

2017-06-05

Vibrational spectroscopic techniques such as infrared, near-infrared and Raman spectroscopy have become popular in detecting and quantifying polymorphism of pharmaceutics since they are fast and non-destructive. This study assessed the ability of three vibrational spectroscopy combined with multivariate analysis to quantify a low-content undesired polymorph within a binary polymorphic mixture. Partial least squares (PLS) regression and support vector machine (SVM) regression were employed to build quantitative models. Fusidic acid, a steroidal antibiotic, was used as the model compound. It was found that PLS regression performed slightly better than SVM regression in all the three spectroscopic techniques. Root mean square errors of prediction (RMSEP) were ranging from 0.48% to 1.17% for diffuse reflectance FTIR spectroscopy and 1.60-1.93% for diffuse reflectance FT-NIR spectroscopy and 1.62-2.31% for Raman spectroscopy. The results indicate that diffuse reflectance FTIR spectroscopy offers significant advantages in providing accurate measurement of polymorphic content in the fusidic acid binary mixtures, while Raman spectroscopy is the least accurate technique for quantitative analysis of polymorphs. Copyright © 2017 Elsevier B.V. All rights reserved.

Phase-coexisting patterns, horizontal segregation, and controlled convection in vertically vibrated binary granular mixtures

NASA Astrophysics Data System (ADS)

Ansari, Istafaul Haque; Rivas, Nicolas; Alam, Meheboob

2018-01-01

We report patterns consisting of coexistence of synchronous and asynchronous states [for example, a granular gas co-existing with (i) bouncing bed, (ii) undulatory subharmonic waves, and (iii) Leidenfrost-like states] in experiments on vertically vibrated binary granular mixtures in a Hele-Shaw cell. Most experiments have been carried out with equimolar binary mixtures of glass and steel balls of same diameter by varying the total layer height (F ) for a range of shaking acceleration (Γ ). All patterns as well as the related phase diagram in the (Γ ,F ) plane have been reproduced via molecular dynamics simulations of the same system. The segregation of heavier and lighter particles along the horizontal direction is shown to be the progenitor of such phase-coexisting patterns as confirmed in both experiment and simulation. At strong shaking we uncover a partial convection state in which a pair of convection rolls is found to coexist with a Leidenfrost-like state. The crucial role of the relative number density of two species on controlling the buoyancy-driven granular convection is demonstrated. The onset of horizontal segregation can be explained in terms of an anisotropic diffusion tensor.

UV-Vis spectroscopic study and DFT calculation on the solvent effect of trimethoprim in neat solvents and aqueous mixtures.

PubMed

Almandoz, M C; Sancho, M I; Duchowicz, P R; Blanco, S E

2014-08-14

The solvatochromic behavior of trimethoprim (TMP) was analyzed using UV-Vis spectroscopy and DFT methods in neat and binary aqueous solvent mixtures. The effects of solvent dipolarity/polarizability and solvent-solute hydrogen bonding interactions on the absorption maxima were evaluated by means of the linear solvation energy relationship concept of Kamlet and Taft. This analysis indicated that both interactions play an important role in the position of the absorption maxima in neat solvents. The simulated absorption spectra of TMP and TMP:(solvent)n complexes in ACN and H2O using TD-DFT methods were in agreement with the experimental ones. Binary aqueous mixtures containing as co-solvents DMSO, ACN and EtOH were studied. Preferential solvation was detected as a nonideal behavior of the wavenumber curve respective to the analytical mole fraction of co-solvent in all binary systems. TMP molecules were preferentially solvated by the organic solvent over the whole composition range. Index of preferential solvation, as well as the influence of solvent parameters were calculated as a function of solvent composition. Copyright © 2014 Elsevier B.V. All rights reserved.

Development of a Physiologically Based Pharmacokinetic and Pharmacodynamic Model to Determine Dosimetry and Cholinesterase Inhibition for a Binary Mixture of Chlorpyrifos and Diazinon in the Rat

DOE Office of Scientific and Technical Information (OSTI.GOV)

Timchalk, Chuck; Poet, Torka S.

2008-05-01

Physiologically based pharmacokinetic/pharmacodynamic (PBPK/PD) models have been developed and validated for the organophosphorus (OP) insecticides chlorpyrifos (CPF) and diazinon (DZN). Based on similar pharmacokinetic and mode of action properties it is anticipated that these OPs could interact at a number of important metabolic steps including: CYP450 mediated activation/detoxification, and blood/tissue cholinesterase (ChE) binding/inhibition. We developed a binary PBPK/PD model for CPF, DZN and their metabolites based on previously published models for the individual insecticides. The metabolic interactions (CYP450) between CPF and DZN were evaluated in vitro and suggests that CPF is more substantially metabolized to its oxon metabolite than ismore » DZN. These data are consistent with their observed in vivo relative potency (CPF>DZN). Each insecticide inhibited the other’s in vitro metabolism in a concentration-dependent manner. The PBPK model code used to described the metabolism of CPF and DZN was modified to reflect the type of inhibition kinetics (i.e. competitive vs. non-competitive). The binary model was then evaluated against previously published rodent dosimetry and ChE inhibition data for the mixture. The PBPK/PD model simulations of the acute oral exposure to single- (15 mg/kg) vs. binary-mixtures (15+15 mg/kg) of CFP and DZN at this lower dose resulted in no differences in the predicted pharmacokinetics of either the parent OPs or their respective metabolites; whereas, a binary oral dose of CPF+DZN at 60+60 mg/kg did result in observable changes in the DZN pharmacokinetics. Cmax was more reasonably fit by modifying the absorption parameters. It is anticipated that at low environmentally relevant binary doses, most likely to be encountered in occupational or environmental related exposures, that the pharmacokinetics are expected to be linear, and ChE inhibition dose-additive.« less

The thermochemical characteristics of solution of phenol and benzoic acid in water-dimethylsulfoxide and water-acetonitrile mixtures

NASA Astrophysics Data System (ADS)

Zakharov, A. G.; Voronova, M. I.; Batov, D. V.; Smirnova, K. V.

2011-03-01

The solution of phenol and benzoic acid in water-dimethylsulfoxide (DMSO) and water-acetonitrile (AN) mixtures was studied. As distinct from benzoic acid, the thermodynamic characteristics of solution of phenol sharply change at concentrations corresponding to a change in the character of cluster formation in water-DMSO and water-AN mixtures. Differences in the solvation of phenol and benzoic acid are explained by different mechanisms of the interaction of the solutes with clusters existing in binary mixtures.

Gene Expression Responses in Male Fathead Minnows Exposed to Binary Mixtures of an Estrogen and Antiestrogen

EPA Science Inventory

Aquatic organisms are continuously exposed to complex mixtures of chemicals, many of which can interfere with their endocrine system, resulting in impaired reproduction, development or survival, among others. In order to analyze the effects and mechanisms of action of estrogen...

Construction of Lines of Constant Density and Constant Refractive Index for Ternary Liquid Mixtures.

ERIC Educational Resources Information Center

Tasic, Aleksandar Z.; Djordjevic, Bojan D.

1983-01-01

Demonstrates construction of density constant and refractive index constant lines in triangular coordinate system on basis of systematic experimental determinations of density and refractive index for both homogeneous (single-phase) ternary liquid mixtures (of known composition) and the corresponding binary compositions. Background information,…

On ternary species mixing and combustion in isotropic turbulence at high pressure

NASA Astrophysics Data System (ADS)

Lou, Hong; Miller, Richard S.

2004-05-01

Effects of Soret and Dufour cross-diffusion, whereby both concentration and thermal diffusion occur in the presence of mass fraction, temperature, and pressure gradients, are investigated in the context of both binary and ternary species mixing and combustion in isotropic turbulence at large pressure. The compressible flow formulation is based on a cubic real-gas state equation, and includes generalized forms for heat and mass diffusion derived from nonequilibrium thermodynamics and fluctuation theory. A previously derived formulation of the generalized binary species heat and mass fluxes is first extended to the case of ternary species, and appropriate treatment of the thermal and mass diffusion factors is described. Direct numerical simulations (DNS) are then conducted for both binary and ternary species mixing and combustion in stationary isotropic turbulence. Mean flow temperatures and pressures of =700 K and =45 atm are considered to ensure that all species mixtures remain in the supercritical state such that phase changes do not occur. DNS of ternary species systems undergoing both pure mixing and a simple chemical reaction of the form O2+N2→2NO are then conducted. It is shown that stationary scalar states previously observed for binary mixing persist for the ternary species problem as well; however, the production and magnitude of the scalar variance is found to be altered for the intermediate molecular weight species as compared to the binary species case. The intermediate molecular weight species produces a substantially smaller scalar variance than the remaining species for all flows considered. For combustion of nonstoichiometric mixtures, a binary species mixture, characterized by stationary scalar states, results at long times after the lean reactant is depleted. The form of this final scalar distribution is observed to be similar to that found in the binary flow situation. A series of lower resolution simulations for a variety of species is then used to show the dependence of the stationary scalar variance on the turbulence Reynolds number, turbulence Mach number, species molecular weight ratio, and relative proportion of two species present in the flow after completion of combustion.

Quantitative decoding of the response a ceramic mixed potential sensor array for engine emissions control and diagnostics

DOE PAGES

Tsui, Lok-kun; Benavidez, Angelica; Palanisamy, Ponnusamy; ...

2017-04-13

The development of on-board sensors for emissions monitoring is necessary for continuous monitoring of the performance of catalytic systems in automobiles. We have fabricated mixed potential electrochemical gas sensing devices with Pt, La 0.8Sr 0.2CrO 3 (LSCO), and Au/Pd alloy electrodes and a porous yttria-stabilized zirconia electrolyte. The three-electrode design takes advantage of the preferential selectivity of the Pt + Au/Pd and Pt + LSCO pairs towards different species of gases and has additional tunable selectivity achieved by applying a current bias to the latter pair. Voltages were recorded in single, binary, and ternary gas streams of NO, NO 2,more » C 3H 8, and CO. We have also trained artificial neural networks to examine the voltage output from sensors in biased and unbiased modes to both identify which single test gas or binary mixture of two test gases is present in a gas stream as well as extract concentration values. We were then able to identify single and binary mixtures of these gases with accuracy of at least 98%. For determining concentration, the peak in the error distribution for binary mixtures was 5% and 80% of test data fell under <12% error. The sensor stability was also evaluated over the course of over 100 days and the ability to retrain ANNs with a small dataset was demonstrated.« less

Quantitative decoding of the response a ceramic mixed potential sensor array for engine emissions control and diagnostics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tsui, Lok-kun; Benavidez, Angelica; Palanisamy, Ponnusamy

The development of on-board sensors for emissions monitoring is necessary for continuous monitoring of the performance of catalytic systems in automobiles. We have fabricated mixed potential electrochemical gas sensing devices with Pt, La 0.8Sr 0.2CrO 3 (LSCO), and Au/Pd alloy electrodes and a porous yttria-stabilized zirconia electrolyte. The three-electrode design takes advantage of the preferential selectivity of the Pt + Au/Pd and Pt + LSCO pairs towards different species of gases and has additional tunable selectivity achieved by applying a current bias to the latter pair. Voltages were recorded in single, binary, and ternary gas streams of NO, NO 2,more » C 3H 8, and CO. We have also trained artificial neural networks to examine the voltage output from sensors in biased and unbiased modes to both identify which single test gas or binary mixture of two test gases is present in a gas stream as well as extract concentration values. We were then able to identify single and binary mixtures of these gases with accuracy of at least 98%. For determining concentration, the peak in the error distribution for binary mixtures was 5% and 80% of test data fell under <12% error. The sensor stability was also evaluated over the course of over 100 days and the ability to retrain ANNs with a small dataset was demonstrated.« less

Rock Content Influence on Soil Hydraulic Properties

NASA Astrophysics Data System (ADS)

Parajuli, K.; Sadeghi, M.; Jones, S. B.

2015-12-01

Soil hydraulic properties including the soil water retention curve (SWRC) and hydraulic conductivity function are important characteristics of soil affecting a variety of soil properties and processes. The hydraulic properties are commonly measured for seived soils (i.e. particles < 2 mm), but many natural soils include rock fragments of varying size that alter bulk hydraulic properties. Relatively few studies have addressed this important problem using physically-based concepts. Motivated by this knowledge gap, we set out to describe soil hydraulic properties using binary mixtures (i.e. rock fragment inclusions in a soil matrix) based on individual properties of the rock and soil. As a first step of this study, special attention was devoted to the SWRC, where the impact of rock content on the SWRC was quantified using laboratory experiments for six different mixing ratios of soil matrix and rock. The SWRC for each mixture was obtained from water mass and water potential measurements. The resulting data for the studied mixtures yielded a family of SWRC indicating how the SWRC of the mixture is related to that of the individual media, i.e., soil and rock. A consistent model was also developed to describe the hydraulic properties of the mixture as a function of the individual properties of the rock and soil matrix. Key words: Soil hydraulic properties, rock content, binary mixture, experimental data.

Monte Carlo simulations of mixtures involving ketones and aldehydes by a direct bubble pressure calculation.

PubMed

Ferrando, Nicolas; Lachet, Véronique; Boutin, Anne

2010-07-08

Ketone and aldehyde molecules are involved in a large variety of industrial applications. Because they are mainly present mixed with other compounds, the prediction of phase equilibrium of mixtures involving these classes of molecules is of first interest particularly to design and optimize separation processes. The main goal of this work is to propose a transferable force field for ketones and aldehydes that allows accurate molecular simulations of not only pure compounds but also complex mixtures. The proposed force field is based on the anisotropic united-atoms AUA4 potential developed for hydrocarbons, and it introduces only one new atom, the carbonyl oxygen. The Lennard-Jones parameters of this oxygen atom have been adjusted on saturated thermodynamic properties of both acetone and acetaldehyde. To simulate mixtures, Monte Carlo simulations are carried out in a specific pseudoensemble which allows a direct calculation of the bubble pressure. For polar mixtures involved in this study, we show that this approach is an interesting alternative to classical calculations in the isothermal-isobaric Gibbs ensemble. The pressure-composition diagrams of polar + polar and polar + nonpolar binary mixtures are well reproduced. Mutual solubilities as well as azeotrope location, if present, are accurately predicted without any empirical binary interaction parameters or readjustment. Such result highlights the transferability of the proposed force field, which is an essential feature toward the simulation of complex oxygenated mixtures of industrial interest.

Soft repulsive mixtures under gravity: Brazil-nut effect, depletion bubbles, boundary layering, nonequilibrium shaking

NASA Astrophysics Data System (ADS)

Kruppa, Tobias; Neuhaus, Tim; Messina, René; Löwen, Hartmut

2012-04-01

A binary mixture of particles interacting via long-ranged repulsive forces is studied in gravity by computer simulation and theory. The more repulsive A-particles create a depletion zone of less repulsive B-particles around them reminiscent to a bubble. Applying Archimedes' principle effectively to this bubble, an A-particle can be lifted in a fluid background of B-particles. This "depletion bubble" mechanism explains and predicts a brazil-nut effect where the heavier A-particles float on top of the lighter B-particles. It also implies an effective attraction of an A-particle towards a hard container bottom wall which leads to boundary layering of A-particles. Additionally, we have studied a periodic inversion of gravity causing perpetuous mutual penetration of the mixture in a slit geometry. In this nonequilibrium case of time-dependent gravity, the boundary layering persists. Our results are based on computer simulations and density functional theory of a two-dimensional binary mixture of colloidal repulsive dipoles. The predicted effects also occur for other long-ranged repulsive interactions and in three spatial dimensions. They are therefore verifiable in settling experiments on dipolar or charged colloidal mixtures as well as in charged granulates and dusty plasmas.

Soft repulsive mixtures under gravity: brazil-nut effect, depletion bubbles, boundary layering, nonequilibrium shaking.

PubMed

Kruppa, Tobias; Neuhaus, Tim; Messina, René; Löwen, Hartmut

2012-04-07

A binary mixture of particles interacting via long-ranged repulsive forces is studied in gravity by computer simulation and theory. The more repulsive A-particles create a depletion zone of less repulsive B-particles around them reminiscent to a bubble. Applying Archimedes' principle effectively to this bubble, an A-particle can be lifted in a fluid background of B-particles. This "depletion bubble" mechanism explains and predicts a brazil-nut effect where the heavier A-particles float on top of the lighter B-particles. It also implies an effective attraction of an A-particle towards a hard container bottom wall which leads to boundary layering of A-particles. Additionally, we have studied a periodic inversion of gravity causing perpetuous mutual penetration of the mixture in a slit geometry. In this nonequilibrium case of time-dependent gravity, the boundary layering persists. Our results are based on computer simulations and density functional theory of a two-dimensional binary mixture of colloidal repulsive dipoles. The predicted effects also occur for other long-ranged repulsive interactions and in three spatial dimensions. They are therefore verifiable in settling experiments on dipolar or charged colloidal mixtures as well as in charged granulates and dusty plasmas.

Columnar to Nematic Mesophase Transition: Binary Mixtures of Unlike Copper Soaps

NASA Astrophysics Data System (ADS)

Seghrouchni, R.; Skoulios, A.

1995-10-01

Copper (II) soaps are known to produce columnar mesophases at high temperature. The polar groups of the soap molecules are stacked over one another within columns surrounded by the alkyl chains in a disordered conformation and laterally arranged according to a two-dimensional hexagonal lattice. The present work studies the mesomorphic behaviour of binary mixtures of copper soaps using differential scanning calorimetry, polarizing microscopy, and X-ray diffraction. When the soaps are of comparable molecular sizes the mixtures are homogeneous and columnar at all compositions. The columns of the two soaps, remaining intact in the mixture, are distributed randomly on the nodes of a hexagonal Bravais lattice. Crystallographic homogeneity is obtained by transfer of methylene groups from cell to cell. When, on the other hand, the soaps are different enough in molecular sizes, the columnar structure of the mixtures is interrupted in the middle range of compositions for the benefit of a nematic one. The transfer of methylene groups gets indeed harder to achieve and the distortion of the hexagonal units cells becomes important. The columnar to nematic phase transition is discussed on a molecular and a topological level.

Demixing, surface nematization, and competing adsorption in binary mixtures of hard rods and hard spheres under confinement

NASA Astrophysics Data System (ADS)

Wu, Liang; Malijevský, Alexandr; Avendaño, Carlos; Müller, Erich A.; Jackson, George

2018-04-01

A molecular simulation study of binary mixtures of hard spherocylinders (HSCs) and hard spheres (HSs) confined between two structureless hard walls is presented. The principal aim of the work is to understand the effect of the presence of hard spheres on the entropically driven surface nematization of hard rod-like particles at surfaces. The mixtures are studied using a constant normal-pressure Monte Carlo algorithm. The surface adsorption at different compositions is examined in detail. At moderate hard-sphere concentrations, preferential adsorption of the spheres at the wall is found. However, at moderate to high pressure (density), we observe a crossover in the adsorption behavior with nematic layers of the rods forming at the walls leading to local demixing of the system. The presence of the spherical particles is seen to destabilize the surface nematization of the rods, and the degree of demixing increases on increasing the hard-sphere concentration.

A comparative study of the use of powder X-ray diffraction, Raman and near infrared spectroscopy for quantification of binary polymorphic mixtures of piracetam.

PubMed

Croker, Denise M; Hennigan, Michelle C; Maher, Anthony; Hu, Yun; Ryder, Alan G; Hodnett, Benjamin K

2012-04-07

Diffraction and spectroscopic methods were evaluated for quantitative analysis of binary powder mixtures of FII(6.403) and FIII(6.525) piracetam. The two polymorphs of piracetam could be distinguished using powder X-ray diffraction (PXRD), Raman and near-infrared (NIR) spectroscopy. The results demonstrated that Raman and NIR spectroscopy are most suitable for quantitative analysis of this polymorphic mixture. When the spectra are treated with the combination of multiplicative scatter correction (MSC) and second derivative data pretreatments, the partial least squared (PLS) regression model gave a root mean square error of calibration (RMSEC) of 0.94 and 0.99%, respectively. FIII(6.525) demonstrated some preferred orientation in PXRD analysis, making PXRD the least preferred method of quantification. Copyright © 2012 Elsevier B.V. All rights reserved.

Demixing, surface nematization, and competing adsorption in binary mixtures of hard rods and hard spheres under confinement.

PubMed

Wu, Liang; Malijevský, Alexandr; Avendaño, Carlos; Müller, Erich A; Jackson, George

2018-04-28

A molecular simulation study of binary mixtures of hard spherocylinders (HSCs) and hard spheres (HSs) confined between two structureless hard walls is presented. The principal aim of the work is to understand the effect of the presence of hard spheres on the entropically driven surface nematization of hard rod-like particles at surfaces. The mixtures are studied using a constant normal-pressure Monte Carlo algorithm. The surface adsorption at different compositions is examined in detail. At moderate hard-sphere concentrations, preferential adsorption of the spheres at the wall is found. However, at moderate to high pressure (density), we observe a crossover in the adsorption behavior with nematic layers of the rods forming at the walls leading to local demixing of the system. The presence of the spherical particles is seen to destabilize the surface nematization of the rods, and the degree of demixing increases on increasing the hard-sphere concentration.

Simultaneous determination of binary mixture of amlodipine besylate and atenolol based on dual wavelengths

NASA Astrophysics Data System (ADS)

Lamie, Nesrine T.

2015-10-01

Four, accurate, precise, and sensitive spectrophotometric methods are developed for simultaneous determination of a binary mixture of amlodipine besylate (AM) and atenolol (AT). AM is determined at its λmax 360 nm (0D), while atenolol can be determined by four different methods. Method (A) is absorption factor (AF). Method (B) is the new ratio difference method (RD) which measures the difference in amplitudes between 210 and 226 nm. Method (C) is novel constant center spectrophotometric method (CC). Method (D) is mean centering of the ratio spectra (MCR) at 284 nm. The methods are tested by analyzing synthetic mixtures of the cited drugs and they are applied to their commercial pharmaceutical preparation. The validity of results is assessed by applying standard addition technique. The results obtained are found to agree statistically with those obtained by official methods, showing no significant difference with respect to accuracy and precision.

Novel spectrophotometric determination of flumethasone pivalate and clioquinol in their binary mixture and pharmaceutical formulation.

PubMed

Abdel-Aleem, Eglal A; Hegazy, Maha A; Sayed, Nour W; Abdelkawy, M; Abdelfatah, Rehab M

2015-02-05

This work is concerned with development and validation of three simple, specific, accurate and precise spectrophotometric methods for determination of flumethasone pivalate (FP) and clioquinol (CL) in their binary mixture and ear drops. Method A is a ratio subtraction spectrophotometric one (RSM). Method B is a ratio difference spectrophotometric one (RDSM), while method C is a mean center spectrophotometric one (MCR). The calibration curves are linear over the concentration range of 3-45 μg/mL for FP, and 2-25 μg/mL for CL. The specificity of the developed methods was assessed by analyzing different laboratory prepared mixtures of the FP and CL. The three methods were validated as per ICH guidelines; accuracy, precision and repeatability are found to be within the acceptable limits. Copyright © 2014 Elsevier B.V. All rights reserved.

Dielectric and electrical properties of binary mixtures of 1-butyl-3-methylimadazolium and water in the frequency range 20 Hz to 2 MHz

NASA Astrophysics Data System (ADS)

Barot, D. K.; Chaube, H. A.; Rana, V. A.

2017-05-01

The complex relative dielectric function ɛ*(ω) = ɛ'-jɛ″ of binary mixture of 1-Butyl-3-methylimadazolium (BMiCl) with water of varying concentration have been measured using Precision LCR meter in the frequency range 20 Hz to 2 MHz at 293.15 K. The dielectric and electrical properties of BMiCl and water are represented in terms of electrical conductivity σ*(ω) and complex relative dielectric function ɛ*(ω). To describe the relationship of the electrical conductivity with concentration, the empirical Casteel-Amis (C-A) equation was used. The influence of concentration variation of BMiCl in water to the various electrical parameters was discussed. All of these presentations are used to explore various processes contributed in the electrical/dielectric properties of the mixtures of BMiCl and water.

Solubility of Naproxen in Polyethylene Glycol 200 + Water Mixtures at Various Temperatures

PubMed Central

Panahi-Azar, Vahid; Soltanpour, Shahla; Martinez, Fleming; Jouyban, Abolghasem

2015-01-01

The solubility of naproxen in binary mixtures of polyethylene glycol 200 (PEG 200) + water at the temperature range from 298.0 K to 318.0 K were reported. The combinations of Jouyban-Acree model + van’t Hoff and Jouyban-Acree model + partial solubility parameters were used to predict the solubility of naproxen in PEG 200 + water mixtures at different temperatures. Combination of Jouyban-Acree model with van’t Hoff equation can be used to predict solubility in PEG 200 + water with only four solubility data in mono-solvents. The obtained solubility calculation errors vary from ~ 17 % up to 35 % depend on the number of required input data. Non-linear enthalpy-entropy compensation was found for naproxen in the investigated solvent system and the Jouyban−Acree model provides reasonably accurate mathematical descriptions of the thermodynamic data of naproxen in the investigated binary solvent systems. PMID:26664370

Synergistic activation of human pregnane X receptor by binary cocktails of pharmaceutical and environmental compounds.

PubMed

Delfosse, Vanessa; Dendele, Béatrice; Huet, Tiphaine; Grimaldi, Marina; Boulahtouf, Abdelhay; Gerbal-Chaloin, Sabine; Beucher, Bertrand; Roecklin, Dominique; Muller, Christina; Rahmani, Roger; Cavaillès, Vincent; Daujat-Chavanieu, Martine; Vivat, Valérie; Pascussi, Jean-Marc; Balaguer, Patrick; Bourguet, William

2015-09-03

Humans are chronically exposed to multiple exogenous substances, including environmental pollutants, drugs and dietary components. Many of these compounds are suspected to impact human health, and their combination in complex mixtures could exacerbate their harmful effects. Here we demonstrate that a pharmaceutical oestrogen and a persistent organochlorine pesticide, both exhibiting low efficacy when studied separately, cooperatively bind to the pregnane X receptor, leading to synergistic activation. Biophysical analysis shows that each ligand enhances the binding affinity of the other, so the binary mixture induces a substantial biological response at doses at which each chemical individually is inactive. High-resolution crystal structures reveal the structural basis for the observed cooperativity. Our results suggest that the formation of 'supramolecular ligands' within the ligand-binding pocket of nuclear receptors contributes to the synergistic toxic effect of chemical mixtures, which may have broad implications for the fields of endocrine disruption, toxicology and chemical risk assessment.

PHARMACOKINETIC AND PHARMACODYNAMIC INTERACTION FOR A BINARY MIXTURE OF CHLORPYRIFOS AND DIAZINON IN THE RAT

DOE Office of Scientific and Technical Information (OSTI.GOV)

Timchalk, Chuck; Poet, Torka S.; Hinman, Melissa N.

2005-05-15

Chlorpyrifos (CPF) and diazinon (DZN) are two commonly used organophosphorus (OP) insecticides and potential exists for concurrent exposures. The primary neurotoxic effects from OP pesticide exposures result from the inhibition of acetylcholinesterase (AChE) by their oxon metabolites. The pharmacokinetic and pharmacodynamic impact of acute binary exposures to CPF and DZN in rats were evaluated in this study. Rats were orally administered CPF, DZN or a CPF/DZN mixture (0, 15, 30 or 60 mg/kg) and blood (plasma and RBC), and brain were collected at 0, 3, 6, 12 and 24 h post-dosing, urine was also collected at 24 h. Chlorpyrifos, DZNmore » and their respective metabolites 3,5,6-trichloro-2-pyridinol (TCP) and 2-isopropyl-4-methyl-6-hydroxypyrimidine (IMHP) were quantified in blood and/or urine and cholinesterase (ChE) inhibition was measured in brain, RBCs and plasma. Co-exposure to CPF/DZN at 15/15 mg/kg, did not appreciably alter the pharmacokinetics of CPF, DZN or their metabolites in blood; whereas, a 60/60 mg/kg dose resulted in a transient increase in Cmax, AUC, and decreased clearance of both compounds, likely due to competition between CPF and DZN for CYP450 metabolism. At lower doses, most likely to be encountered in occupational or environmental exposures, the pharmacokinetics were linear. A dose-dependent inhibition of ChE was noted in tissues for both the single and co-exposures. The overall potency for ChE inhibition was greater for CPF than DZN and the binary mixture response appeared to be strongly influenced by CPF. A comparison of the ChE binary response at the low dose (15 mg/kg), where there were no apparent pharmacokinetic interactions, suggested that the overall ChE response was additive. These are the first reported experiments we are aware of that characterize both the pharmacokinetic and pharmacodynamic interactions between CPF and DZN in the rat, and will be used to further develop a binary physiologically based pharmacokinetic and pharmacodynamic model for mixtures.« less

Molecular simulation of fluid mixtures in bulk and at solid-liquid interfaces

NASA Astrophysics Data System (ADS)

Kern, Jesse L.

The properties of a diverse range of mixture systems at interfaces are investigated using a variety of computational techniques. Molecular simulation is used to examine the thermodynamic, structural, and transport properties of heterogeneous systems of theoretical and practical importance. The study of binary hard-sphere mixtures at a hard wall demonstrates the high accuracy of recently developed classical-density functionals. The study of aluminum--gallium solid--liquid heterogeneous interfaces predicts a significant amount of prefreezing of the liquid by adopting the structure of the solid surface. The study of ethylene-expanded methanol within model silica mesopores shows the effect of confinement and surface functionalzation on the mixture composition and transport inside of the pores. From our molecular-dynamics study of binary hard-sphere fluid mixtures at a hard wall, we obtained high-precision calculations of the wall-fluid interfacial free energies, gamma. We have considered mixtures of varying diameter ratio, alpha = 0.7,0.8,0.9; mole fraction, x 1 = 0.25,0.50,0.75; and packing fraction, eta < 0.50. Using Gibbs-Cahn Integration, gamma is calculated from the system pressure, chemical potentials, and density profiles. Recent classical density-functional theory predictions agree very well with our results. Structural, thermodynamic, and transport properties of the aluminum--gallium solid--liquid interface at 368 K are obtained for the (100), (110), and (111) orientations using molecular dynamics. Density, potential energy, stress, and diffusion profiles perpendicular to the interface are calculated. The layers of Ga that form on the Al surface are strongly adsorbed and take the in-plane structure of the underlying crystal layers for all orientations, which results in significant compressive stress on the Ga atoms. Bulk methanol--ethylene mixtures under vapor-liquid equilibrium conditions have been characterized using Monte Carlo and molecular dynamics. The simulated vapor-liquid coexistence curves for the pure-component and binary mixtures agree well with experiment, as do the mixture volumetric expansion results. Using chemical potentials obtained from the bulk simulations, the filling of a number of model silica mesopores with ethylene and methanol is simulated. We report the compositions of the confined fluid mixtures over a range of pressures and for three degrees of nominal pore hydrophobicity.

Assessing interactions of binary mixtures of Penicillium mycotoxins (PMs) by using a bovine macrophage cell line (BoMacs)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Oh, Se-Young, E-mail: ohs@uoguelph.ca

Penicillium mycotoxins (PMs) are toxic contaminants commonly found as mixtures in animal feed. Therefore, it is important to investigate potential joint toxicity of PM mixtures. In the present study, we assessed the joint effect of binary combinations of the following PMs: citrinin (CIT), ochratoxin A (OTA), patulin (PAT), mycophenolic acid (MPA) and penicillic acid (PA) using independent action (IA) and concentration addition (CA) concepts. Previously published toxicity data (i.e. IC25; PM concentration that inhibited bovine macrophage (BoMacs) proliferation by 25%) were initially analyzed, and both concepts agreed that OTA + PA demonstrated synergism (p < 0.05), while PAT + PAmore » showed antagonism (p < 0.05). When a follow-up dilution study was carried out using binary combinations of PMs at three different dilution levels (i.e. IC25, 0.5 ∗ IC25, 0.25 ∗ IC25), only the mixture of CIT + OTA at 0.5 ∗ IC25 was determined to have synergism by both IA and CA concepts with Model Deviation Ratios (MDRs; the ratio of predicted versus observed effect concentrations) of 1.4 and 1.7, respectively. The joint effect of OTA + MPA, OTA + PA and CIT + PAT complied with the IA concept, while CIT + PA, PAT + MPA and PAT + PA were better predicted with the CA over the IA concept. The present study suggests to test both IA and CA concepts using multiple doses when assessing risk of mycotoxin mixtures if the mode of action is unknown. In addition, the study showed that the tested PMs could be predicted by IA or CA within an approximate two-fold certainty, raising the possibility for a joint risk assessment of mycotoxins in food and feed. - Highlights: • We investigated the potential joint toxicity of Penicillium mycotoxin (PM) mixtures. • Independent action (IA) and concentration addition (CA) concepts were used. • 7 out of 10 mixtures followed joint toxicity described by IA or CA concepts. • Both concepts agreed that CIT + OTA mixture had synergistic interaction.« less

Three Boundary Conditions for Computing the Fixed-Point Property in Binary Mixture Data.

PubMed

van Maanen, Leendert; Couto, Joaquina; Lebreton, Mael

2016-01-01

The notion of "mixtures" has become pervasive in behavioral and cognitive sciences, due to the success of dual-process theories of cognition. However, providing support for such dual-process theories is not trivial, as it crucially requires properties in the data that are specific to mixture of cognitive processes. In theory, one such property could be the fixed-point property of binary mixture data, applied-for instance- to response times. In that case, the fixed-point property entails that response time distributions obtained in an experiment in which the mixture proportion is manipulated would have a common density point. In the current article, we discuss the application of the fixed-point property and identify three boundary conditions under which the fixed-point property will not be interpretable. In Boundary condition 1, a finding in support of the fixed-point will be mute because of a lack of difference between conditions. Boundary condition 2 refers to the case in which the extreme conditions are so different that a mixture may display bimodality. In this case, a mixture hypothesis is clearly supported, yet the fixed-point may not be found. In Boundary condition 3 the fixed-point may also not be present, yet a mixture might still exist but is occluded due to additional changes in behavior. Finding the fixed-property provides strong support for a dual-process account, yet the boundary conditions that we identify should be considered before making inferences about underlying psychological processes.

Measuring Close Binary Stars with Speckle Interferometry

DTIC Science & Technology

2014-09-01

extra effort to be measured. One method of observing such binary star systems is to use adaptive optics to correct the atmospheric blur in real-time...simplicity, and with no loss in generalization, this analysis will be reduced to one dimension . From equation (4), it can be seen that the frequency (u...the binary pair are systematically too large , due to the displacement of the minima of the fringes by the atmospheric OTF, when left uncorrected

Directional atherectomy facilitates the interventional procedure and leads to a low rate of recurrent stenosis in left anterior descending and left circumflex artery ostium stenoses: subgroup analysis of the FLEXI‐CUT study

PubMed Central

Dahm, J B; Ruppert, J; Hartmann, S; Vogelgesang, D; Hummel, A; Felix, S B

2006-01-01

Objectives To examine by retrospective analysis of data from the FLEXI‐CUT monocentre registry whether atherectomy can effectively simplify complex stent implantation in ostial bifurcation lesions by reducing the procedure to stenting of the left anterior descending (LAD) or left circumflex (LCX) artery ostium alone. Patients and methods All patients who had been enrolled in the prospective FLEXI‐CUT study (directional atherectomy with adjunctive balloon angioplasty) were retrospectively analysed on the basis of significant LAD or LCX ostial stenosis (⩾ 70% stenosis) deriving from an undiseased left main stem. The primary combined end point was the rate of target lesion revascularisation (TLR) and binary restenosis; secondary end points were procedural success and major adverse cardiac events (MACE) at the six‐month follow up. Results Of 30 patients enrolled with significant LAD or LCX ostium stenosis, 29 were effectively treated with directional atherectomy (96.7% procedural success). All patients underwent single‐vessel stenting procedures of solely the LAD or LCX ostium. At follow up, binary stenosis was 25% (6 of 24), TLR (angiographic plus clinical) 10.3% (3 of 29) and total MACE 6.9% (2 of 29). Conclusions Directional atherectomy with single‐vessel stenting procedures facilitates the interventional treatment of LAD and LCX ostium stenosis, and leads to remarkably low TLR and binary stenosis at follow up. PMID:16449510

Aggregation-Induced Emission Luminogen-Based Direct Visualization of Concentration Gradient Inside an Evaporating Binary Sessile Droplet.

PubMed

Cai, Xin; Xie, Ni; Qiu, Zijie; Yang, Junxian; He, Minghao; Wong, Kam Sing; Tang, Ben Zhong; Qiu, Huihe

2017-08-30

In this study, the concentration gradient inside evaporating binary sessile droplets of 30, 50, and 60 vol % tetrahydrofuran (THF)/water mixtures was investigated. The 5 μL THF/water droplets were evaporated on a transparent hydrophobic substrate. This is the first demonstration of local concentration mapping within an evaporating binary droplet utilizing the aggregation-induced emission material. During the first two evaporation stages of the binary droplet, the local concentration can be directly visualized by the change of fluorescence emission intensity. Time-resolved average and local concentrations can be estimated by using the pre-established function of fluorescence intensity versus water volume fraction.

Structure formation in binary mixtures of surfactants: vesicle opening-up to bicelles and octopus-like micelles

NASA Astrophysics Data System (ADS)

Noguchi, Hiroshi

Micelle formation in binary mixtures of surfactants is studied using a coarse-grained molecular simulation. When a vesicle composed of lipid and detergent types of molecules is ruptured, a disk-shaped micelle, the bicelle, is typically formed. It is found that cup-shaped vesicles and bicelles connected with worm-like micelles are also formed depending on the surfactant ratio and critical micelle concentration. The obtained octopus shape of micelles agree with those observed in the cryo-TEM images reported in [S. Jain and F. S. Bates, Macromol. 37, 1511 (2004).]. Two types of connection structures between the worm-like micelles and the bicelles are revealed.

The Dissolution of an Interfween Miscible Liquids

NASA Technical Reports Server (NTRS)

Vlad, D.H.; Maher, J.V.

1999-01-01

The disappearance of the surface tension of the interface of a binary mixture, measured using the dynamic surface light scattering technique, is slower for a binary mixture of higher density contrast. A comparison with a naive diffusion model, expected to provide a lower limit for the speed of dissolution in the absence of gravity shows that the interfacial surface tension disappears much slower than even by diffusion with the effect becoming much more pronounced when density contrast between the liquid phases is increased. Thus, the factor most likely to be responsible for this anomalously slow dissolution is gravity. A mechanism could be based on the competition between diffusive relaxation and sedimentation at the dissolving interface.

Physico-chemical properties of binary mixtures of aliphatic and aromatic solvents at 313 K on acoustical data

NASA Astrophysics Data System (ADS)

Dahire, S. L.; Morey, Y. C.; Agrawal, P. S.

2015-12-01

Density (ρ), viscosity (η), and ultrasonic velocity ( U) of binary mixtures of aliphatic solvents like dimethylformamide (DMF) and dimethylsulfoxide (DMSO) with aromatic solvents viz. chlorobenzene (CB), bromobenzene (BB), and nitrobenzene (NB) have been determined at 313 K. These parameters were used to calculate the adiabatic compressibility (β), intermolecular free length ( L f), molar volume ( V m), and acoustic impedance ( Z). From the experimental data excess molar volume ( V m E ), excess intermolecular free length ( L f E )), excess adiabatic compressibility (βE), and excess acoustic impedance ( Z E) have been computed. The excess values were correlated using Redlich-Kister polynomial equation to obtain their coefficients and standard deviations (σ).

Experimental measurements of vapor-liquid equilibria of the H2O + CO2 + CH4 ternary system

USGS Publications Warehouse

Qin, J.; Rosenbauer, R.J.; Duan, Zhenhao

2008-01-01

Reported are the experimental measurements on vapor-liquid equilibria in the H2O + CO2 + CH4 ternary system at temperatures from (324 to 375) K and pressures from (10 to 50) MPa. The results indicate that the CH4 solubility in the ternary mixture is about 10 % to 40 % more than that calculated by interpolation from the Henry's law constants of the binary system, H2O + CH4, and the solubility of CO2 is 6 % to 20 % more than what is calculated by the interpolation from the Henry's law constants of the binary mixture, H 2O + CO2. ?? 2008 American Chemical Society.

Turbidity of a binary fluid mixture: Determining eta

NASA Technical Reports Server (NTRS)

Jacobs, Donald T.

1994-01-01

A ground based (1-g) experiment is in progress that will measure the turbidity of a density-matched, binary fluid mixture extremely close to the critical point. By covering the range of reduced temperatures t is equivalent to (T-T(sub c))/T(sub c) from 10(exp -8) to 10(exp -2), the turbidity measurements will allow the critical exponent eta to be determined. No experiment has determined a value of the critical exponent eta, yet its value is significant to theorists in critical phenomena. Interpreting the turbidity correctly is important if future NASA flight experiments use turbidity as an indirect measurement of relative temperature in shuttle experiments on critical phenomena in fluids.

Turbidity of a Binary Fluid Mixture: Determining Eta

NASA Technical Reports Server (NTRS)

Jacobs, Donald T.

1996-01-01

A ground based (1-g) experiment is in progress that will measure the turbidity of a density-matched, binary fluid mixture extremely close to its liquid-liquid critical point. By covering the range of reduced temperatures t equivalent to (T-T(sub c)) / T(sub c) from 10(exp -8) to 10(exp -2), the turbidity measurements will allow the critical exponent eta to be determined. No experiment has precisely determined a value of the critical exponent eta, yet its value is significant to theorists in critical phenomena. Relatively simple critical phenomena, as in the liquid-liquid system studied here, serve as model systems for more complex systems near a critical point.

Additive and synergistic antiandrogenic activities of mixtures of azol fungicides and vinclozolin.

PubMed

Christen, Verena; Crettaz, Pierre; Fent, Karl

2014-09-15

Many pesticides including pyrethroids and azole fungicides are suspected to have an endocrine disrupting property. At present, the joint activity of compound mixtures is only marginally known. Here we tested the hypothesis that the antiandrogenic activity of mixtures of azole fungicides can be predicted by the concentration addition (CA) model. The antiandrogenic activity was assessed in MDA-kb2 cells. Following assessing single compounds activities mixtures of azole fungicides and vinclozolin were investigated. Interactions were analyzed by direct comparison between experimental and estimated dose-response curves assuming CA, followed by an analysis by the isobole method and the toxic unit approach. The antiandrogenic activity of pyrethroids deltamethrin, cypermethrin, fenvalerate and permethrin was weak, while the azole fungicides tebuconazole, propiconazole, epoxiconazole, econazole and vinclozolin exhibited strong antiandrogenic activity. Ten binary and one ternary mixture combinations of five antiandrogenic fungicides were assessed at equi-effective concentrations of EC25 and EC50. Isoboles indicated that about 50% of the binary mixtures were additive and 50% synergistic. Synergism was even more frequently indicated by the toxic unit approach. Our data lead to the conclusion that interactions in mixtures follow the CA model. However, a surprisingly high percentage of synergistic interactions occurred. Therefore, the mixture activity of antiandrogenic azole fungicides is at least additive. Mixtures should also be considered for additive antiandrogenic activity in hazard and risk assessment. Our evaluation provides an appropriate "proof of concept", but whether it equally translates to in vivo effects should further be investigated. Copyright © 2014 Elsevier Inc. All rights reserved.

The Regular Interaction Pattern among Odorants of the Same Type and Its Application in Odor Intensity Assessment.

PubMed

Yan, Luchun; Liu, Jiemin; Jiang, Shen; Wu, Chuandong; Gao, Kewei

2017-07-13

The olfactory evaluation function (e.g., odor intensity rating) of e-nose is always one of the most challenging issues in researches about odor pollution monitoring. But odor is normally produced by a set of stimuli, and odor interactions among constituents significantly influenced their mixture's odor intensity. This study investigated the odor interaction principle in odor mixtures of aldehydes and esters, respectively. Then, a modified vector model (MVM) was proposed and it successfully demonstrated the similarity of the odor interaction pattern among odorants of the same type. Based on the regular interaction pattern, unlike a determined empirical model only fit for a specific odor mixture in conventional approaches, the MVM distinctly simplified the odor intensity prediction of odor mixtures. Furthermore, the MVM also provided a way of directly converting constituents' chemical concentrations to their mixture's odor intensity. By combining the MVM with usual data-processing algorithm of e-nose, a new e-nose system was established for an odor intensity rating. Compared with instrumental analysis and human assessor, it exhibited accuracy well in both quantitative analysis (Pearson correlation coefficient was 0.999 for individual aldehydes ( n = 12), 0.996 for their binary mixtures ( n = 36) and 0.990 for their ternary mixtures ( n = 60)) and odor intensity assessment (Pearson correlation coefficient was 0.980 for individual aldehydes ( n = 15), 0.973 for their binary mixtures ( n = 24), and 0.888 for their ternary mixtures ( n = 25)). Thus, the observed regular interaction pattern is considered an important foundation for accelerating extensive application of olfactory evaluation in odor pollution monitoring.

Sensitivities of single nerve fibers in the hamster chorda tympani to mixtures of taste stimuli

PubMed Central

1980-01-01

Responses of three groups of neural fibers from the chorda tympani of the hamster to binary mixtures of taste stimuli applied to the tongue were analyzed. The groups displayed different sensitivities to six chemicals at concentrations that had approximately equal effects on the whole nerve. Sucrose-best fibers responded strongly only to sucrose and D-phenylalanine. NaCl-best and HCl-best fibers, responded to four electrolytes: equally to CaCl2 and nearly equally to HCl, but the former responded more to NaCl, and the latter responded more to NH4Cl. The groups of fibers dealt differently with binary mixtures. Sucrose- best fibers responded to a mixture of sucrose and D-phenylalanine as if one of the chemicals had been appropriately increased in concentration, but they responded to a mixture of either one and an electrolyte as if the concentration of sucrose or D-phenylalanine had been reduced. NaCl- best fibers responded to a mixture as if it were a "mixture" of two appropriate concentrations of one chemical, or somewhat less. But, responses of HCl-best fibers to mixtures were greater than that, approaching a sum of responses to components. These results explain effects on the whole nerve, suggest that the sensitivity of a mammalian taste receptor to one chemical can be affected by a second, which may or may not be a stimulus for that receptor, and suggest that some effects of taste mixtures in humans may be the result of peripheral processes. PMID:7190997

Evaluation of additivity of binary mixtures of perfluoroalkyl acids (PFAAs) on peroxisome proliferator-activated receptor-alpha (PPARa) activation in vitro

EPA Science Inventory

Perfluoroalkyl acids (PFAAs) are found globally in the environment and in animal tissues, and are present as mixtures of PFAA congeners. Mechanistic studies have found that in vivo effects of PFAAs are mediated by PPARL. Our previous studies showed that individual PFAAs activate ...

Responses of honey bees to lethal and sublethal doses of formulated clothianidin alone and mixtures

USDA-ARS?s Scientific Manuscript database

The widespread use of neonicotinoid insecticides has inevitably sparked concern over the toxicity risk to honey bees. In this study, feeding treatments with the clothianidin formulation Belay® at 2.6 ppb (residue concentration) or its binary mixtures with 5 representative pesticides (classes) did no...

Investigation on molecular interactions of binary mixtures of isobutanol with 1-alkanols (C1 - C6) at different temperatures. Application of the Peng-Robinson-Stryjek-Vera (PSRV) equation of state (EOS)

NASA Astrophysics Data System (ADS)

Khanlarzadeh, K.; Iloukhani, H.; Soleimani, M.

2017-07-01

Densities were measured for binary mixtures of isobutanol with 1-alkanols, namely: methanol, ethanol, 1-propanol, 1-butanol, 1-pentanol and 1-hexanol at the temperatures of (288.15, 298.15 and 308.15) K and ambient pressure. Excess molar volumes, VmE , thermal expansion coefficients α, excess thermal expansion coefficients αE, and isothermal coefficients of pressure excess molar enthalpy, (∂HmE / ∂ P) T , x , were derived from the experimental data and the computed results were fitted to the Redlich-Kister equation. The Peng-Robinson-Stryjek-Vera (PRSV) equation of state was applied, in combination with simple mixing rules to predict the excess molar volume. The VmE results were positive for the mixtures of isobutanol with methanol, ethanol, 1-propanol, 1-butanol, and negative for isobutanol with 1-pentanol and 1-hexanol over the whole composition range. The results showed very small deviations from the behavior of ideal solutions in these mixtures and were analyzed to discuss the nature and strength of intermolecular interactions.

Demixing and nematic behaviour of oblate hard spherocylinders and hard spheres mixtures: Monte Carlo simulation and Parsons-Lee theory

NASA Astrophysics Data System (ADS)

Gámez, Francisco; Acemel, Rafael D.; Cuetos, Alejandro

2013-10-01

Parsons-Lee approach is formulated for the isotropic-nematic transition in a binary mixture of oblate hard spherocylinders and hard spheres. Results for the phase coexistence and for the equation of state in both phases for fluids with different relative size and composition ranges are presented. The predicted behaviour is in agreement with Monte Carlo simulations in a qualitative fashion. The study serves to provide a rational view of how to control key aspects of the behaviour of these binary nematogenic colloidal systems. This behaviour can be tuned with an appropriate choice of the relative size and molar fractions of the depleting particles. In general, the mixture of discotic and spherical particles is stable against demixing up to very high packing fractions. We explore in detail the narrow geometrical range where demixing is predicted to be possible in the isotropic phase. The influence of molecular crowding effects on the stability of the mixture when spherical molecules are added to a system of discotic colloids is also studied.

Stabilizing the hexagonal close packed structure of hard spheres with polymers: Phase diagram, structure, and dynamics

NASA Astrophysics Data System (ADS)

Edison, John R.; Dasgupta, Tonnishtha; Dijkstra, Marjolein

2016-08-01

We study the phase behaviour of a binary mixture of colloidal hard spheres and freely jointed chains of beads using Monte Carlo simulations. Recently Panagiotopoulos and co-workers predicted [Nat. Commun. 5, 4472 (2014)] that the hexagonal close packed (HCP) structure of hard spheres can be stabilized in such a mixture due to the interplay between polymer and the void structure in the crystal phase. Their predictions were based on estimates of the free-energy penalty for adding a single hard polymer chain in the HCP and the competing face centered cubic (FCC) phase. Here we calculate the phase diagram using free-energy calculations of the full binary mixture and find a broad fluid-solid coexistence region and a metastable gas-liquid coexistence region. For the colloid-monomer size ratio considered in this work, we find that the HCP phase is only stable in a small window at relatively high polymer reservoir packing fractions, where the coexisting HCP phase is nearly close packed. Additionally we investigate the structure and dynamic behaviour of these mixtures.

Variations in the Strength of the Infrared Forbidden 2328.2 cm-1 Fundamental of Solid N2 in Binary Mixtures

NASA Technical Reports Server (NTRS)

Bernstein, Max P.; Sandford, Scott A.; Mead, Susan (Technical Monitor)

2002-01-01

We present the 2335-2325 cm(exp -1) infrared spectra and band positions, profiles, and strengths (A values) of solid nitrogen and binary mixtures of N2 with other molecules at 12 K. The data demonstrate that the strength of the infrared forbidden N2 fundamental near 2328 cm(exp -1) is moderately enhanced in the presence of NH3, strongly enhanced in the presence of H2O and very strongly enhanced in the presence of CO2, but is not significantly affected by CO, CH4, or O2. The mechanisms for the enhancements in N2-NH3 and N2-H2O mixtures are fundamentally different from those proposed for N2-CO2 mixtures. In the first case, interactions involving hydrogen-bonding are likely the cause. In the latter, a resonant exchange between the N2 stretching fundamental and the O-18=C-12 asymmetric stretch of O-18C-12O-16 is indicated. The implications of these results for several astrophysical issues are briefly discussed.

Understanding the Phase Behavior of Tetrahydrofuran + Carbon Dioxide, + Methane, and + Water Binary Mixtures from the SAFT-VR Approach.

PubMed

Míguez, J M; Piñeiro, M M; Algaba, J; Mendiboure, B; Torré, J P; Blas, F J

2015-11-05

The high-pressure phase diagrams of the tetrahydrofuran(1) + carbon dioxide(2), + methane(2), and + water(2) mixtures are examined using the SAFT-VR approach. Carbon dioxide molecule is modeled as two spherical segments tangentially bonded, water is modeled as a spherical segment with four associating sites to represent the hydrogen bonding, methane is represented as an isolated sphere, and tetrahydrofuran is represented as a chain of m tangentially bonded spherical segments. Dispersive interactions are modeled using the square-well intermolecular potential. In addition, two different molecular model mixtures are developed to take into account the subtle balance between water-tetrahydrofuran hydrogen-bonding interactions. The polar and quadrupolar interactions present in water, tetrahydrofuran, and carbon dioxide are treated in an effective way via square-well potentials of variable range. The optimized intermolecular parameters are taken from the works of Giner et al. (Fluid Phase Equil. 2007, 255, 200), Galindo and Blas (J. Phys. Chem. B 2002, 106, 4503), Patel et al. (Ind. Eng. Chem. Res. 2003, 42, 3809), and Clark et al. (Mol. Phys. 2006, 104, 3561) for tetrahydrofuran, carbon dioxide, methane, and water, respectively. The phase diagrams of the binary mixtures exhibit different types of phase behavior according to the classification of van Konynenburg and Scott, ranging from types I, III, and VI phase behavior for the tetrahydrofuran(1) + carbon dioxide(2), + methane(2), and + water(2) binary mixtures, respectively. This last type is characterized by the presence of a Bancroft point, positive azeotropy, and the so-called closed-loop curves that represent regions of liquid-liquid immiscibility in the phase diagram. The system exhibits lower critical solution temperatures (LCSTs), which denote the lower limit of immiscibility together with upper critical solution temperatures (UCSTs). This behavior is explained in terms of competition between the incompatibility with the alkyl parts of the tetrahydrofuran ring chain and the hydrogen bonding between water and the ether group. A minimum number of unlike interaction parameters are fitted to give the optimal representation of the most representative features of the binary phase diagrams. In the particular case of tetrahydrofuran(1) + water(2), two sets of intermolecular potential model parameters are proposed to describe accurately either the hypercritical point associated with the closed-loop liquid-liquid immiscibility region or the location of the mixture lower- and upper-critical end-points. The theory is not only able to predict the type of phase behavior of each mixture, but also provides a reasonably good description of the global phase behavior whenever experimental data are available.

Precision of proportion estimation with binary compressed Raman spectrum.

PubMed

Réfrégier, Philippe; Scotté, Camille; de Aguiar, Hilton B; Rigneault, Hervé; Galland, Frédéric

2018-01-01

The precision of proportion estimation with binary filtering of a Raman spectrum mixture is analyzed when the number of binary filters is equal to the number of present species and when the measurements are corrupted with Poisson photon noise. It is shown that the Cramer-Rao bound provides a useful methodology to analyze the performance of such an approach, in particular when the binary filters are orthogonal. It is demonstrated that a simple linear mean square error estimation method is efficient (i.e., has a variance equal to the Cramer-Rao bound). Evolutions of the Cramer-Rao bound are analyzed when the measuring times are optimized or when the considered proportion for binary filter synthesis is not optimized. Two strategies for the appropriate choice of this considered proportion are also analyzed for the binary filter synthesis.

Investigation of drug-excipient compatibility using rheological and thermal tools

NASA Astrophysics Data System (ADS)

Trivedi, Maitri R.

HYPOTHESIS: We plan to investigate a different approach to evaluate drug-excipient physical compatibility using rheological and thermal tools as opposed to commonly used chemical techniques in pharmaceutical industry. This approach offers practical solutions to routinely associated problems arising with API's and commonly used hydrates forms of excipients. ABSTRACT: Drug-Excipient compatibility studies are an important aspect of pre-formulation and formulation development in pharmaceutical research and development. Various approaches have been used in pharmaceutical industry including use of thermal analysis and quantitative assessment of drug-excipient mixtures after keeping the samples under stress environment depending upon the type of formulation. In an attempt to provide better understanding of such compatibility aspect of excipients with different properties of API, various rheological and thermal studies were conducted on binary mixtures of excipients which exist in different hydrates. Dibasic Calcium Phosphate (DCP, anhydrous and dihydrate forms) and Lactose (Lac, anhydrous and monohydrate) were selected with cohesive API's (Acetaminophen and Aspirin). Binary mixtures of DCP and Lac were prepared by addition of 0% w/w to 50% w/w of the API into each powder blend. Rheological and thermal aspects were considered using different approaches such as powder rheometer, rotational shear cell and traditional rheometery approaches like angle of repose (AOR), hausner's ratio (HR) and cares index (CI). Thermal analysis was conducted using modulated differential scanning calorimetry (MDSC) and thermal effusivity. The data suggested that the powder rheometer showed distinctive understanding in the flowability behavior of binary mixtures with addition of increasing proportion of API's than traditional approaches. Thermal approaches revealed the potential interaction of water of crystallization DCP-D with the API (APAP) while such interactions were absent in DCP-A, while in case of Lac-M and Lac-A, interaction with water of crystallization were not present. Binary mixtures prepared with DCP-D were better flowable while blends with DCP-A were better in stability (physical), compressibility and permeability. Similarly binary mixtures prepared with Lac-M were better flowable and stable in physical compatibility as compared to Lac-A. Lac-A were better in compressibility and permeability. Second part of these research included understanding the powder behavior from wet granulation point of view. Wet granulation includes the formation of agglomerates with powders to form granules in order to have better flowability, content uniformity and compressibility of granular mass. End point determination of powders involving change in powder energies and compressibility, permeability along with thermal analyses were conducted. The effects of water of crystallization on end point determination was studied and based on which overall effects on drug-excipient compatibility using different hydrate forms of excipients were evaluated.

Theories of binary fluid mixtures: from phase-separation kinetics to active emulsions

NASA Astrophysics Data System (ADS)

Cates, Michael E.; Tjhung, Elsen

2018-02-01

Binary fluid mixtures are examples of complex fluids whose microstructure and flow are strongly coupled. For pairs of simple fluids, the microstructure consists of droplets or bicontinuous demixed domains and the physics is controlled by the interfaces between these domains. At continuum level, the structure is defined by a composition field whose gradients which are steep near interfaces drive its diffusive current. These gradients also cause thermodynamic stresses which can drive fluid flow. Fluid flow in turn advects the composition field, while thermal noise creates additional random fluxes that allow the system to explore its configuration space and move towards the Boltzmann distribution. This article introduces continuum models of binary fluids, first covering some well-studied areas such as the thermodynamics and kinetics of phase separation, and emulsion stability. We then address cases where one of the fluid components has anisotropic structure at mesoscopic scales creating nematic (or polar) liquid-crystalline order; this can be described through an additional tensor (or vector) order parameter field. We conclude by outlining a thriving area of current research, namely active emulsions, in which one of the binary components consists of living or synthetic material that is continuously converting chemical energy into mechanical work.

Multiplexed analysis combining distinctly-sized CdTe-MPA quantum dots and chemometrics for multiple mutually interfering analyte determination.

PubMed

Bittar, Dayana B; Ribeiro, David S M; Páscoa, Ricardo N M J; Soares, José X; Rodrigues, S Sofia M; Castro, Rafael C; Pezza, Leonardo; Pezza, Helena R; Santos, João L M

2017-11-01

Semiconductor quantum dots (QDs) have demonstrated a great potential as fluorescent probes for heavy metals monitoring. However, their great reactivity, whose tunability could be difficult to attain, could impair selectivity yielding analytical results with poor accuracy. In this work, the combination in the same analysis of multiple QDs, each with a particular ability to interact with the analyte, assured a multi-point detection that was not only exploited for a more precise analyte discrimination but also for the simultaneous discrimination of multiple mutually interfering species, in the same sample. Three different MPA-CdTe QDs (2.5, 3.0 and 3.8nm) with a good size distribution, confirmed by the FWHM values of 48.6, 55.4 and 80.8nm, respectively, were used. Principal component analysis (PCA) and partial least squares regression (PLS) were used for fluorescence data analysis. Mixtures of two MPA-CdTe QDs, emitting at different wavelength namely 549/566, 549/634 and 566/634nm were assayed. The 549/634nm emitting QDs mixture provided the best results for the discrimination of distinct ions on binary and ternary mixtures. The obtained RMSECV and R 2 CV values for the binary mixture were good, namely, from 0.01 to 0.08mgL -1 and from 0.74 to 0.89, respectively. Regarding the ternary mixture the RMSECV and R 2 CV values were good for Hg(II) (0.06 and 0.73mgL -1 , respectively) and Pb(II) (0.08 and 0.87mg L -1 , respectively) and acceptable for Cu(II) (0.02 and 0.51mgL -1 , respectively). In conclusion, the obtained results showed that the developed approach is capable of resolve binary and ternary mixtures of Pb (II), Hg (II) and Cu (II), providing accurate information about lead (II) and mercury (II) concentration and signaling the occurrence of Cu (II). Copyright © 2017 Elsevier B.V. All rights reserved.

Enhanced heat transport during phase separation of liquid binary mixtures

NASA Astrophysics Data System (ADS)

Molin, Dafne; Mauri, Roberto

2007-07-01

We show that heat transfer in regular binary fluids is enhanced by induced convection during phase separation. The motion of binary mixtures is simulated using the diffuse interface model, where convection and diffusion are coupled via a nonequilibrium, reversible Korteweg body force. Assuming that the mixture is regular, i.e., its components are van der Waals fluids, we show that the two parameters that describe the mixture, namely the Margules constant and the interfacial thickness, depend on temperature as T-1 and T-1/2, respectively. Two quantities are used to measure heat transfer, namely the heat flux at the walls and the characteristic cooling time. Comparing these quantities with those of very viscous mixtures, where diffusion prevails over convection, we saw that the ratio between heat fluxes, which defines the Nusselt number, NNu, equals that between cooling times and remains almost constant in time. The Nusselt number depends on the following: the Peclet number, NPe, expressing the ratio between convective and diffusive mass fluxes; the Lewis number, NLe, expressing the ratio between thermal and mass diffusivities; the specific heat of the mixture, as it determines how the heat generated by mixing can be stored within the system; and the quenching depth, defined as the distance of the temperature at the wall from its critical value. In particular, the following results were obtained: (a) The Nusselt number grows monotonically with the Peclet number until it reaches an asymptotic value at NNu≈2 when NPe≈106; (b) the Nusselt number increases with NLe when NLe<1, remains constant at 11; (c) the Nusselt number is hardly influenced by the specific heat; (d) the Nusselt number decreases as the quenching rate increases. All these results can be explained by physical considerations. Predictably, considering that convection is within the creeping flow regime, the Nusselt number is always of o(10).

Essential Oils of Hyptis pectinata Chemotypes: Isolation, Binary Mixtures and Acute Toxicity on Leaf-Cutting Ants.

PubMed

Feitosa-Alcantara, Rosana B; Bacci, Leandro; Blank, Arie F; Alves, Péricles B; Silva, Indira Morgana de A; Soares, Caroline A; Sampaio, Taís S; Nogueira, Paulo Cesar de L; Arrigoni-Blank, Maria de Fátima

2017-04-12

Leaf-cutting ants are pests of great economic importance due to the damage they cause to agricultural and forest crops. The use of organosynthetic insecticides is the main form of control of these insects. In order to develop safer technology, the objective of this work was to evaluate the formicidal activity of the essential oils of two Hyptis pectinata genotypes (chemotypes) and their major compounds on the leaf-cutting ants Acromyrmex balzani Emery and Atta sexdens rubropilosa Forel. Bioassays of exposure pathways (contact and fumigation) and binary mixtures of the major compounds were performed. The major compounds identified in the essential oils of H. pectinata were β-caryophyllene, caryophyllene oxide and calamusenone. The essential oils of H. pectinata were toxic to the ants in both exposure pathways. Essential oils were more toxic than their major compounds alone. The chemotype calamusenone was more toxic to A. balzani in both exposure pathways. A. sexdens rubropilosa was more susceptible to the essential oil of the chemotype β-caryophyllene in both exposure pathways. In general, the binary mixtures of the major compounds resulted in additive effect of toxicity. The essential oils of H. pectinata is a raw material of great potential for the development of new insecticides.

Study of hydraulic properties of binary beads mixture as porous media in sustainable urban drainage system

NASA Astrophysics Data System (ADS)

Abdullah, Muhammad Faiz; Puay, How Tion; Zakaria, Nor Azazi

2017-10-01

Sustainable Urban Drainage System (SuDS) such as swales and rain gardens is showing growing popularity as a green technology for stormwater management and it can be used in all types of development to provide a natural approach to managing drainage. Soil permeability is a critical factor in selecting the right SuDS technique for a site. On this basis, we have set up a laboratory experiment to investigate the porosity and saturated hydraulic conductivity of single size and binary (two sizes) mixture using column-test as a preliminary investigation with two sets of glass beads with different sizes are used in this study. The porosity and saturated hydraulic conductivity for varies volume fraction of the course and fine glass beads were measured. It was found that the porosity of the binary mixture does not increase with the increment of the ratio of coarse to fine beads until the volume fraction of fine particles is equal to the coarse component. Saturated hydraulic conductivity result shows that the assumption of random packing was not achieved at the higher coarse ratio where most of the fine particles tend to sit at the bottom of the column forming separate layers which lower the overall hydraulic conductivity value.

Active Brownian motion tunable by light.

PubMed

Buttinoni, Ivo; Volpe, Giovanni; Kümmel, Felix; Volpe, Giorgio; Bechinger, Clemens

2012-07-18

Active Brownian particles are capable of taking up energy from their environment and converting it into directed motion; examples range from chemotactic cells and bacteria to artificial micro-swimmers. We have recently demonstrated that Janus particles, i.e. gold-capped colloidal spheres, suspended in a critical binary liquid mixture perform active Brownian motion when illuminated by light. In this paper, we investigate in more detail their swimming mechanism, leading to active Brownian motion. We show that the illumination-borne heating induces a local asymmetric demixing of the binary mixture, generating a spatial chemical concentration gradient which is responsible for the particle's self-diffusiophoretic motion. We study this effect as a function of the functionalization of the gold cap, the particle size and the illumination intensity: the functionalization determines what component of the binary mixture is preferentially adsorbed at the cap and the swimming direction (towards or away from the cap); the particle size determines the rotational diffusion and, therefore, the random reorientation of the particle; and the intensity tunes the strength of the heating and, therefore, of the motion. Finally, we harness this dependence of the swimming strength on the illumination intensity to investigate the behavior of a micro-swimmer in a spatial light gradient, where its swimming properties are space-dependent.

Diffusion of Magnetized Binary Ionic Mixtures at Ultracold Plasma Conditions

NASA Astrophysics Data System (ADS)

Vidal, Keith R.; Baalrud, Scott D.

2017-10-01

Ultracold plasma experiments offer an accessible means to test transport theories for strongly coupled systems. Application of an external magnetic field might further increase their utility by inhibiting heating mechanisms of ions and electrons and increasing the temperature at which strong coupling effects are observed. We present results focused on developing and validating a transport theory to describe binary ionic mixtures across a wide range of coupling and magnetization strengths relevant to ultracold plasma experiments. The transport theory is an extension of the Effective Potential Theory (EPT), which has been shown to accurately model correlation effects at these conditions, to include magnetization. We focus on diffusion as it can be measured in ultracold plasma experiments. Using EPT within the framework of the Chapman-Enskog expansion, the parallel and perpendicular self and interdiffusion coefficients for binary ionic mixtures with varying mass ratios are calculated and are compared to molecular dynamics simulations. The theory is found to accurately extend Braginskii-like transport to stronger coupling, but to break down when the magnetization strength becomes large enough that the typical gyroradius is smaller than the interaction scale length. This material is based upon work supported by the Air Force Office of Scientific Research under Award Number FA9550-16-1-0221.

Determination of metformin hydrochloride and glyburide in an antihyperglycemic binary mixture using high-performance liquid chromatographic-UV and spectrometric methods.

PubMed

Salem, Hesham

2010-01-01

Three methods were developed for simultaneous determination of metformin hydrochloride and glyburide in an antihyperglycemic binary mixture without previous separation. In the first method, a reversed-phase HPLC column with acetonitrile-water (60 + 40, v/v) mobile phase at 0.9 mL/min flow rate was used to separate both compounds, with UV detection at 254 nm. Linearity was obtained in the concentration range of 0.06--0.24 microg/mL for glyburide and 1.5-6.0 microg/mL for metformin hydrochloride. The second method depended on first- and second-derivative UV spectrometry with zero-crossing measurements. The first-derivative amplitude at 261 nm was selected for the assay of glyburide, and the second-derivative amplitude at 235 nm was selected for the assay of metformin hydrochloride. The third method depended on measuring the first derivative of the ratio-spectra at 241 nm for glyburide and 227 nm for metformin hydrochloride. For the second and third methods, Beer's law was obeyed in the range of 10-55 microg/mL for glyburide and 20-200 microg/mL for metformin. The proposed methods were extensively validated and applied for the analysis of some pharmaceutical formulations containing binary mixtures of the mentioned drugs.

Rational synthesis of low-polydispersity block copolymer vesicles in concentrated solution via polymerization-induced self-assembly.

PubMed

Gonzato, Carlo; Semsarilar, Mona; Jones, Elizabeth R; Li, Feng; Krooshof, Gerard J P; Wyman, Paul; Mykhaylyk, Oleksandr O; Tuinier, Remco; Armes, Steven P

2014-08-06

Block copolymer self-assembly is normally conducted via post-polymerization processing at high dilution. In the case of block copolymer vesicles (or "polymersomes"), this approach normally leads to relatively broad size distributions, which is problematic for many potential applications. Herein we report the rational synthesis of low-polydispersity diblock copolymer vesicles in concentrated solution via polymerization-induced self-assembly using reversible addition-fragmentation chain transfer (RAFT) polymerization of benzyl methacrylate. Our strategy utilizes a binary mixture of a relatively long and a relatively short poly(methacrylic acid) stabilizer block, which become preferentially expressed at the outer and inner poly(benzyl methacrylate) membrane surface, respectively. Dynamic light scattering was utilized to construct phase diagrams to identify suitable conditions for the synthesis of relatively small, low-polydispersity vesicles. Small-angle X-ray scattering (SAXS) was used to verify that this binary mixture approach produced vesicles with significantly narrower size distributions compared to conventional vesicles prepared using a single (short) stabilizer block. Calculations performed using self-consistent mean field theory (SCMFT) account for the preferred self-assembled structures of the block copolymer binary mixtures and are in reasonable agreement with experiment. Finally, both SAXS and SCMFT indicate a significant degree of solvent plasticization for the membrane-forming poly(benzyl methacrylate) chains.

Quantification of synthesized hydration products using synchrotron microtomography and spectral analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Deboodt, Tyler; Ideker, Jason H.; Isgor, O. Burkan

2017-12-01

The use of x-ray computed tomography (CT) as a standalone method has primarily been used to characterize pore structure, cracking and mechanical damage in cementitious systems due to low contrast in the hydrated phases. These limitations have resulted in the inability to extract quantifiable information on such phases. The goal of this research was to address the limitations caused by low contrast and improving the ability to distinguish the four primary hydrated phases in portland cement; C-S-H, calcium hydroxide, monosulfate, and ettringite. X-ray CT on individual layers, binary mixtures of phases, and quaternary mixtures of phases to represent a hydratedmore » portland cement paste were imaged with synchrotron radiation. Known masses of each phase were converted to a volume and compared to the segmented image volumes. It was observed that adequate contrast in binary mixing of phases allowed for segmentation, and subsequent image analysis indicated quantifiable volumes could be extracted from the tomographic volume. However, low contrast was observed when C-S-H and monosulfate were paired together leading to difficulties segmenting in an unbiased manner. Quantification of phases in quaternary mixtures included larger errors than binary mixes due to histogram overlaps of monosulfate, C-S-H, and calcium hydroxide.« less

Solid phase excitation-emission fluorescence method for the classification of complex substances: Cortex Phellodendri and other traditional Chinese medicines as examples.

PubMed

Gu, Yao; Ni, Yongnian; Kokot, Serge

2012-09-13

A novel, simple and direct fluorescence method for analysis of complex substances and their potential substitutes has been researched and developed. Measurements involved excitation and emission (EEM) fluorescence spectra of powdered, complex, medicinal herbs, Cortex Phellodendri Chinensis (CPC) and the similar Cortex Phellodendri Amurensis (CPA); these substances were compared and discriminated from each other and the potentially adulterated samples (Caulis mahoniae (CM) and David poplar bark (DPB)). Different chemometrics methods were applied for resolution of the complex spectra, and the excitation spectra were found to be the most informative; only the rank-ordering PROMETHEE method was able to classify the samples with single ingredients (CPA, CPC, CM) or those with binary mixtures (CPA/CPC, CPA/CM, CPC/CM). Interestingly, it was essential to use the geometrical analysis for interactive aid (GAIA) display for a full understanding of the classification results. However, these two methods, like the other chemometrics models, were unable to classify composite spectral matrices consisting of data from samples of single ingredients and binary mixtures; this suggested that the excitation spectra of the different samples were very similar. However, the method is useful for classification of single-ingredient samples and, separately, their binary mixtures; it may also be applied for similar classification work with other complex substances.

Effects of water-alcohol binary solvents on the thermochemical characteristics of L-tryptophane dissolution at 298.15 K

NASA Astrophysics Data System (ADS)

Badelin, V. G.; Smirnov, V. I.

2013-01-01

The enthalpies of L-tryptophane solution in water-methanol, water-ethanol, water-1-propanol, and water-2-propanol mixtures at alcohol concentrations of x 2 = 0-0.4 mole fractions were measured by calorimetry. The standard enthalpies of L-tryptophane solution (Δsol H ∘) and transfer (Δtr H ∘) from water to the binary solvent were calculated. The influence of the composition of the water-alcohol mixture and the structure and properties of L-tryptophane on the enthalpy characteristics of the latter was considered. The enthalpy coefficients of pair interactions ( h xy ) of L-tryptophane with alcohol molecules were calculated. The coefficients were positive and increased in the series: methanol (MeOH), ethanol (EtOH), 1-propanol (1-PrOH), and 2-propanol (2-PrOH). The solution and transfer enthalpies of L-tryptophane were compared with those of aliphatic amino acids (glycine, L-threonine, DL-alanine, L-valine, and L-phenylalanine) in similar binary solvents.

Phase Behavior of Binary Mixture of Heptaethylene Glycol Decyl Ether and Water: Formation of Phase Compound in Solid Phase

PubMed

Nibu; Suemori; Inoue

1997-07-01

Differential scanning calorimetry (DSC) and Fourier transform infrared spectroscopy (FT-IR) were used to construct and characterize the phase diagram for a binary mixture of heptaethylene glycol decyl ether (C10 E7 ) and water in the temperature range from -60 to 80°C. Plots of the endothermic peak temperatures obtained by DSC measurements against compositions provided eutectic solid-liquid phase boundaries with a eutectic composition of 34 wt% of H2 O. On the other hand, heat of fusion per unit weight of the mixture changed discretely at the composition corresponding to the "eutectic" composition. Furthermore, the IR spectra obtained for the mixture in the solid phase were well reproduced as a superposition of those for the mixture of 34 wt% H2 O and pure components but were not reproduced by superimposing the spectra obtained for the solid surfactant and ice. These observations indicate that a solid phase compound is formed between C10 E7 and water with a stoichiometry of 1:14 and that the compound and pure components exist as separate phases, rather than the phases separating into surfactant and ice, which would be expected if the C10 E7 /water mixture formed a true eutectic mixture system. It is estimated from the composition corresponding to the phase compounds that two molecules of water per oxyethylene unit are bound to hydrophilic polyoxyethylene chain of C10 E7 to form a hydrated compound.

Three Boundary Conditions for Computing the Fixed-Point Property in Binary Mixture Data

PubMed Central

Couto, Joaquina; Lebreton, Mael

2016-01-01

The notion of “mixtures” has become pervasive in behavioral and cognitive sciences, due to the success of dual-process theories of cognition. However, providing support for such dual-process theories is not trivial, as it crucially requires properties in the data that are specific to mixture of cognitive processes. In theory, one such property could be the fixed-point property of binary mixture data, applied–for instance- to response times. In that case, the fixed-point property entails that response time distributions obtained in an experiment in which the mixture proportion is manipulated would have a common density point. In the current article, we discuss the application of the fixed-point property and identify three boundary conditions under which the fixed-point property will not be interpretable. In Boundary condition 1, a finding in support of the fixed-point will be mute because of a lack of difference between conditions. Boundary condition 2 refers to the case in which the extreme conditions are so different that a mixture may display bimodality. In this case, a mixture hypothesis is clearly supported, yet the fixed-point may not be found. In Boundary condition 3 the fixed-point may also not be present, yet a mixture might still exist but is occluded due to additional changes in behavior. Finding the fixed-property provides strong support for a dual-process account, yet the boundary conditions that we identify should be considered before making inferences about underlying psychological processes. PMID:27893868

Synthetic progestins medroxyprogesterone acetate and dydrogesterone and their binary mixtures adversely affect reproduction and lead to histological and transcriptional alterations in zebrafish (Danio rerio).

PubMed

Zhao, Yanbin; Castiglioni, Sara; Fent, Karl

2015-04-07

Medroxyprogesterone acetate (MPA) and dydrogesterone (DDG) are synthetic progestins widely used in human and veterinary medicine. Although aquatic organisms are exposed to them through wastewater and animal farm runoff, very little is known about their effects in the environment. Here we provide a comprehensive analysis of the responses of zebrafish (Danio rerio) to MPA, DDG, and their binary mixtures at measured concentrations between 4.5 and 1663 ng/L. DDG and both mixtures impaired reproductive capacities (egg production) of breeding pairs and led to histological alterations of ovaries and testes and increased gonadosomatic index. Transcriptional analysis of up to 28 genes belonging to different pathways demonstrated alterations in steroid hormone receptors, steroidogenesis enzymes, and specifically, the circadian rhythm genes, in different organs of adult zebrafish and eleuthero-embryos. Alterations occurred even at environmentally relevant concentrations of 4.5-4.8 ng/L MPA, DDG and the mixture in eleuthero-embryos and at 43-89 ng/L in adult zebrafish. Additionally, the mixtures displayed additive effects in most but not all parameters in adults and eleuthero-embryos, suggesting concentration addition. Our data suggest that MPA and DDG and their mixtures induce multiple transcriptional responses at environmentally relevant concentrations and adverse effects on reproduction and gonad histology at higher levels.

Thermodynamic properties of model CdTe/CdSe mixtures

DOE PAGES

van Swol, Frank; Zhou, Xiaowang W.; Challa, Sivakumar R.; ...

2015-02-20

We report on the thermodynamic properties of binary compound mixtures of model groups II–VI semiconductors. We use the recently introduced Stillinger–Weber Hamiltonian to model binary mixtures of CdTe and CdSe. We use molecular dynamics simulations to calculate the volume and enthalpy of mixing as a function of mole fraction. The lattice parameter of the mixture closely follows Vegard's law: a linear relation. This implies that the excess volume is a cubic function of mole fraction. A connection is made with hard sphere models of mixed fcc and zincblende structures. We found that the potential energy exhibits a positive deviation frommore » ideal soluton behaviour; the excess enthalpy is nearly independent of temperatures studied (300 and 533 K) and is well described by a simple cubic function of the mole fraction. Using a regular solution approach (combining non-ideal behaviour for the enthalpy with ideal solution behaviour for the entropy of mixing), we arrive at the Gibbs free energy of the mixture. The Gibbs free energy results indicate that the CdTe and CdSe mixtures exhibit phase separation. The upper consolute temperature is found to be 335 K. Finally, we provide the surface energy as a function of composition. Moreover, it roughly follows ideal solution theory, but with a negative deviation (negative excess surface energy). This indicates that alloying increases the stability, even for nano-particles.« less

Study of decolorisation of binary dye mixture by response surface methodology.

PubMed

Khamparia, Shraddha; Jaspal, Dipika

2017-10-01

Decolorisation of a complex mixture of two different classes of textile dyes Direct Red 81 (DR81) and Rhodamine B (RHB), simulating one of the most important condition in real textile effluent was investigated onto deoiled Argemone Mexicana seeds (A. Mexicana). The adsorption behaviour of DR81 and RHB dyes was simultaneously analyzed in the mixture using derivative spectrophotometric method. Central composite design (CCD) was employed for designing the experiments for this complex binary mixture where significance of important parameters and possible interactions were analyzed by response surface methodology (RSM). Maximum adsorption of DR81 and RHB by A. Mexicana was obtained at 53 °C after 63.33 min with 0.1 g of adsorbent and 8 × 10 -6  M DR81, 12 × 10 -6  M RHB with composite desirability of 0.99. The predicted values for percentage removal of dyes from the mixture were in good agreement with the experimental values with R 2 > 96% for both the dyes. CCD superimposed RSM confirmed that presence of different dyes in a solution created a competition for the adsorbent sites and hence interaction of dyes was one of the most important factor to be studied to simulate the real effluent. The adsorbent showed remarkable adsorption capacities for both the dyes in the mixture. Copyright © 2017 Elsevier Ltd. All rights reserved.

Microheterogeneity in CH3OH/CD3OH mixture

NASA Astrophysics Data System (ADS)

Wrzeszcz, Władysław; Mazurek, Sylwester; Szostak, Roman; Tomza, Paweł; Czarnecki, Mirosław A.

2018-01-01

Recently, we demonstrated the presence of microheterogeneity in binary mixtures of unlike alcohols. [RSC Adv. 2016, 6, 37195-37202] The aim of this work was examination if this phenomenon occurs also in the mixture of very similar alcohols like CH3OH and CD3OH. Theoretical calculations suggest that the isotopic substitution in methyl group influences properties of the OH group. Hence, one can expect that this effect may lead to partial separation of CH3OH and CD3OH at a molecular level and it contributes to deviation from the ideal mixture. This work evidences that CH3OH/CD3OH mixture also deviates from the ideal one, but the extent of this deviation is much smaller as compared with the mixtures of other alcohols. It is of particular note that this deviation results mainly from the difference between the CH3 and CD3 groups, while the contribution from the OH groups is small. The structure of CH3OH/CD3OH mixture at a molecular level is similar to the structure of binary mixtures of other alcohols. The mixture is composed of the homoclusters of both alcohols and the mixed clusters. The homoclusters existing in the mixture are similar to those present in bulk alcohols. The highest population of the heteroclusters and the largest deviation from the ideal mixture were observed at equimolar mixture. Both the experimental and theoretical results reveal that in CH3OH/CD3OH mixture dominate the cyclic tetramers and larger clusters, while the population of the linear clusters is negligible. Though the extent and strength of hydrogen bonding in both alcohols are the same, the position and intensity of the 2ν(OH) band for CH3OH and CD3OH are different. We propose possible explanation of this observation.

Microheterogeneity in CH3OH/CD3OH mixture.

PubMed

Wrzeszcz, Władysław; Mazurek, Sylwester; Szostak, Roman; Tomza, Paweł; Czarnecki, Mirosław A

2018-01-05

Recently, we demonstrated the presence of microheterogeneity in binary mixtures of unlike alcohols. [RSC Adv. 2016, 6, 37195-37202] The aim of this work was examination if this phenomenon occurs also in the mixture of very similar alcohols like CH 3 OH and CD 3 OH. Theoretical calculations suggest that the isotopic substitution in methyl group influences properties of the OH group. Hence, one can expect that this effect may lead to partial separation of CH 3 OH and CD 3 OH at a molecular level and it contributes to deviation from the ideal mixture. This work evidences that CH 3 OH/CD 3 OH mixture also deviates from the ideal one, but the extent of this deviation is much smaller as compared with the mixtures of other alcohols. It is of particular note that this deviation results mainly from the difference between the CH 3 and CD 3 groups, while the contribution from the OH groups is small. The structure of CH 3 OH/CD 3 OH mixture at a molecular level is similar to the structure of binary mixtures of other alcohols. The mixture is composed of the homoclusters of both alcohols and the mixed clusters. The homoclusters existing in the mixture are similar to those present in bulk alcohols. The highest population of the heteroclusters and the largest deviation from the ideal mixture were observed at equimolar mixture. Both the experimental and theoretical results reveal that in CH 3 OH/CD 3 OH mixture dominate the cyclic tetramers and larger clusters, while the population of the linear clusters is negligible. Though the extent and strength of hydrogen bonding in both alcohols are the same, the position and intensity of the 2ν(OH) band for CH 3 OH and CD 3 OH are different. We propose possible explanation of this observation. Copyright © 2017 Elsevier B.V. All rights reserved.

A COMPARISON OF THE LETHAL AND SUBLETHAL TOXICITY OF ORGANIC CHEMICAL MIXTURES TO THE FATHEAD MINNOW (PIMEPHALES PROMELAS)

EPA Science Inventory

The joint toxic effects of known binary and multiple organic chemical mixtures to the fathead minnow (Pimephales promelas) were defined at both the 96-h 50% lethal effect concentration (LC50) and sublethal (32-d growth) response levels for toxicants with a narcosis I, narcosis II...

INTERACTION ANALYSES OF BINARY MIXTURES OF CARCINOGENIC PAHS USING MORPHOLOGICAL CELL TRANSFORMATION OF C3H1OT1/2CL8 MOUSE EMBRYO FIBROBLASTS IN CULTURE.

EPA Science Inventory

Studies of defined mixtures of carcinogenic polycyclic aromatic hydrocarbons (PAH) have shown three major categories of interactions: antagonism, synergism, and additivity depending on the biological model, tissue, route of exposure, and specific PAH. To understand the bases of t...

Volumetric Properties of the Mixture Pentafluoroethane C2HF5 + C2H4F2 1,1-Difluoroethane (LB1530, VMSD1541)

NASA Astrophysics Data System (ADS)

Cibulka, I.; Hnědkovský, L.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

This document is part of Subvolume A `Binary Liquid Systems of Nonelectrolytes' of Volume 23 `Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV `Physical Chemistry'. It corresponds to the data set LB1530 of the ELBT database.

Thermodynamic evaluation of mass diffusion in ionic mixtures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kagan, Grigory; Tang, Xian-Zhu

2014-02-15

The thermodynamic technique of Landau and Lifshitz originally developed for inter-species diffusion in a binary neutral gas mixture is extended to a quasi-neutral plasma with two ion species. It is shown that, while baro- and electro-diffusion coefficients depend on the choice of the thermodynamic system, prediction for the total diffusive mass flux is invariant.

Effect of open metal sites on adsorption of polar and nonpolar molecules in metal-organic framework Cu-BTC.

PubMed

Karra, Jagadeswara R; Walton, Krista S

2008-08-19

Atomistic grand canonical Monte Carlo simulations were performed in this work to investigate the role of open copper sites of Cu-BTC in affecting the separation of carbon monoxide from binary mixtures containing methane, nitrogen, or hydrogen. Mixtures containing 5%, 50%, or 95% CO were examined. The simulations show that electrostatic interactions between the CO dipole and the partial charges on the metal-organic framework (MOF) atoms dominate the adsorption mechanism. The binary simulations show that Cu-BTC is quite selective for CO over hydrogen and nitrogen for all three mixture compositions at 298 K. The removal of CO from a 5% mixture with methane is slightly enhanced by the electrostatic interactions of CO with the copper sites. However, the pore space of Cu-BTC is large enough to accommodate both molecules at their pure-component loadings, and in general, Cu-BTC exhibits no significant selectivity for CO over methane for the equimolar and 95% mixtures. On the basis of the pure-component and low-concentration behavior of CO, the results indicate that MOFs with open metal sites have the potential for enhancing adsorption separations of molecules of differing polarities, but the pore size relative to the sorbate size will also play a significant role.

Relationships between surface coverage ratio and powder mechanics of binary adhesive mixtures for dry powder inhalers.

PubMed

Rudén, Jonas; Frenning, Göran; Bramer, Tobias; Thalberg, Kyrre; Alderborn, Göran

2018-04-25

The aim of this paper was to study relationships between the content of fine particles and the powder mechanics of binary adhesive mixtures and link these relationships to the blend state. Mixtures with increasing amounts of fine particles (increasing surface coverage ratios (SCR)) were prepared using Lactopress SD as carrier and micro particles of lactose as fines (2.7 µm). Indicators of unsettled bulk density, compressibility and flowability were derived and the blend state was visually examined by imaging. The powder properties studied showed relationships to the SCR characterised by stages. At low SCR, the fine particles predominantly gathered in cavities of the carriers, giving increased bulk density and unchanged or improved flow. Thereafter, increased SCR gave a deposition of particles at the enveloped carrier surface with a gradually more irregular adhesion layer leading to a reduced bulk density and a step-wise reduced flowability. The mechanics of the mixtures at a certain stage were dependent on the structure and the dynamics of the adhesion layer and transitions between the stages were controlled by the evolution of the adhesion layer. It is advisable to use techniques based on different types of flow in order to comprehensively study the mechanics of adhesive mixtures. Copyright © 2018 Elsevier B.V. All rights reserved.

Stretchy binary classification.

PubMed

Toh, Kar-Ann; Lin, Zhiping; Sun, Lei; Li, Zhengguo

2018-01-01

In this article, we introduce an analytic formulation for compressive binary classification. The formulation seeks to solve the least ℓ p -norm of the parameter vector subject to a classification error constraint. An analytic and stretchable estimation is conjectured where the estimation can be viewed as an extension of the pseudoinverse with left and right constructions. Our variance analysis indicates that the estimation based on the left pseudoinverse is unbiased and the estimation based on the right pseudoinverse is biased. Sparseness can be obtained for the biased estimation under certain mild conditions. The proposed estimation is investigated numerically using both synthetic and real-world data. Copyright © 2017 Elsevier Ltd. All rights reserved.

CARTAM. The Cartesian Access Method for Data Structures with n-dimensional Keys.

DTIC Science & Technology

1979-01-01

become apparent later, I have chosen to store structural information in an explicit binary tree , with modifications. instead of the left and right links of...the usual binary tree , I use the child and twin pointers of a ring structure or circular list. This ring structure as illustrated in figure 3-1* also...Since the file is being stored as an explicit binary tree , note that additional records are being generated, and the concept of an Ni-thm record for

Generalized Einstein relation for the mutual diffusion coefficient of a binary fluid mixture.

PubMed

Felderhof, B U

2017-08-21

The method employed by Einstein to derive his famous relation between the diffusion coefficient and the friction coefficient of a Brownian particle is used to derive a generalized Einstein relation for the mutual diffusion coefficient of a binary fluid mixture. The expression is compared with the one derived by de Groot and Mazur from irreversible thermodynamics and later by Batchelor for a Brownian suspension. A different result was derived by several other workers in irreversible thermodynamics. For a nearly incompressible solution, the generalized Einstein relation agrees with the expression derived by de Groot and Mazur. The two expressions also agree to first order in solute density. For a Brownian suspension, the result derived from the generalized Smoluchowski equation agrees with both expressions.

Self-assembly of Nano-rods in Photosensitive Phase Separation

NASA Astrophysics Data System (ADS)

Liu, Ya; Kuksenok, Olga; Maresov, Egor; Balazs, Anna

2012-02-01

Computer simulations reveal how photo-induced chemical reactions in polymeric mixtures can be exploited to create long-range order in materials whose features range from the sub-micron to the nanoscale. The process is initiated by shining a spatially uniform light on a photosensitive AB binary blend, which thereby undergoes both a reversible chemical reaction and phase separation. When a well-collimated, higher intensity light is rastered over the sample, the system forms defect-free, spatially periodic structures. We now build on this approach by introducing nanorods that have a preferential affinity for one the phases in a binary mixture. By rastering over the sample with the higher intensity light, we can create ordered arrays of rods within periodically ordered materials in essentially one processing step.

Binary Mixture of Perfect Fluid and Dark Energy in Modified Theory of Gravity

NASA Astrophysics Data System (ADS)

Shaikh, A. Y.

2016-07-01

A self consistent system of Plane Symmetric gravitational field and a binary mixture of perfect fluid and dark energy in a modified theory of gravity are considered. The gravitational field plays crucial role in the formation of soliton-like solutions, i.e., solutions with limited total energy, spin, and charge. The perfect fluid is taken to be the one obeying the usual equation of state, i.e., p = γρ with γ∈ [0, 1] whereas, the dark energy is considered to be either the quintessence like equation of state or Chaplygin gas. The exact solutions to the corresponding field equations are obtained for power-law and exponential volumetric expansion. The geometrical and physical parameters for both the models are studied.

A study of the effects of macrosegregation and buoyancy-driven flow in binary mixture solidification

NASA Technical Reports Server (NTRS)

Sinha, S. K.; Sundararajan, T.; Garg, V. K.

1993-01-01

A generalized anisotropic porous medium approach is developed for modelling the flow, heat and mass transport processes during binary mixture solidification. Transient predictions are obtained using FEM, coupled with an implicit time-marching scheme, for solidification inside a two-dimensional rectangular enclosure. A parametric study focusing attention on the effects of solutal buoyancy and thermal buoyancy is presented. It is observed that three parameters, namely the thermal Rayleigh number, the solutal Rayleigh number, and the relative density change parameter, significantly alter the flow fields in the liquid and the mushy regions. Depending upon the nature of these flow fields, the solute enrichment caused by macrosegregation may occur in the top or the bottom region of the enclosure.

Temperature and composition dependence of the refractive indices of the 2-chloroethanol + 2-methoxyethanol binary mixtures.

PubMed

Cocchi, Marina; Manfredini, Matteo; Marchetti, Andrea; Pigani, Laura; Seeber, Renato; Tassi, Lorenzo; Ulrici, Alessandro; Vignali, Moris; Zanardi, Chiara; Zannini, Paolo

2002-03-01

Measurements of the refractive index n for the binary mixtures 2-chloroethanol + 2-methoxyethanol in the 0 < or = t/degree C < or = 70 temperature range have been carried out with the purpose of checking the capability of empirical models to express physical quantity as a function of temperature and volume fraction, both separately and together, i.e., in a two independent variables expression. Furthermore, the experimental data have been used to calculate excess properties such as the excess refractive index, the excess molar refraction, and the excess Kirkwood parameter delta g over the whole composition range. The quantities obtained have been discussed and interpreted in terms of the type and nature of the specific intermolecular interactions between the components.

On the Convection of a Binary Mixture in a Horizontal Layer Under High-frequency Vibrations

NASA Astrophysics Data System (ADS)

Smorodin, B. L.; Ishutov, S. M.; Myznikova, B. I.

2018-02-01

The convective instability and non-linear flows are considered in a horizontal, binary-mixture layer with negative Soret coupling, subjected to the high-frequency vibration whose axis is directed at an arbitrary angle to the layer boundaries. The limiting case of long-wave disturbances is studied using the perturbation method. The influence of the intensity and direction of vibration on the spatially-periodic traveling wave solution is analyzed. It is shown that the shift in the Rayleigh number range, in which the traveling wave regime exists, toward higher values is a response to a horizontal-to-vertical transition in the vibration axis orientation. The characteristics of amplitude- and phase-modulated traveling waves are obtained and discussed.

Thermodynamic properties and energy characteristics of water+1-propanol

NASA Astrophysics Data System (ADS)

Alhasov, A. B.; Bazaev, A. R.; Bazaev, E. A.; Osmanova, B. K.

2017-11-01

By using own precise experimental data on p,ρ,T,x- relations differential and integral thermodynamic properties of water+1-propanol homogeneous binary mixtures (0.2, 0.5, and 0.8 mole fractions of 1-propanol) were obtained in one phase (liquid, vapor) region, along coexistence curve phase, at critical and supercritical regions of parameters of state. These values were obtained in the regions of temperatures 373.15 - 673.15 K, densities 3 - 820 kg/m3 and pressures up to 50 MPa. It is found that shape of p,ρ,T,- dependences of water+1-propanol mixtures in investigated range of temperatures is the same with those of pure liquid, but the pressure of the mixture is higher than those of pure water or 1-propanol. The critical line of water+1-propanol binary mixtures as opposed to those of water+methanol and water+ethanol mixtures has convex shape. It is ascertained that using water+1-propanol mixture (0.2 mol.fraction of 1-propanol) instead of pure water allows to decrease lower limit of operating temperatures to 50 K, to increase effective coefficient of efficiency and partially unify thermal mechanical equipment of power plant. Our comparative energy analysis of cycles of steam-turbine plant on water and water+1- propanol mixtures, carried out at the same thermobaric conditionsand showed that thermal coefficient of efficiencyofcycle of steam-turbine plant onwater+1-propanol mixture (0.2 mol.fraction of 1-propanol) is higher than those of pure water.Thus and so we made a conclusion about usability of water+1-propanol mixture (0.2 mole fraction of 1-propanol) as a working substance of steam-turbine plant cycle.

Molecular Dynamics Simulations for Loading-Dependent Diffusion of CO2, SO2, CH4, and Their Binary Mixtures in ZIF-10: The Role of Hydrogen Bond.

PubMed

Li, Li; Yang, Deshuai; Fisher, Trevor R; Qiao, Qi; Yang, Zhen; Hu, Na; Chen, Xiangshu; Huang, Liangliang

2017-10-24

The loading-dependent diffusion behavior of CH 4 , CO 2 , SO 2 , and their binary mixtures in ZIF-10 has been investigated in detail by using classical molecular dynamics simulations. Our simulation results demonstrate that the self-diffusion coefficient D i of CH 4 molecules decreases sharply and monotonically with the loading while those of both CO 2 and SO 2 molecules initially display a slight increase at low uptakes and follow a slow decrease at high uptakes. Accordingly, the interaction energies between CH 4 molecules and ZIF-10 remain nearly constant regardless of the loading due to the absence of hydrogen bonds (HBs), while the interaction energies between CO 2 (or SO 2 ) and ZIF-10 decease rapidly with the loading, especially at small amounts of gas molecules. Such different loading-dependent diffusion and interaction mechanisms can be attributed to the relevant HB behavior between gas molecules and ZIF-10. At low loadings, both the number and strength of HBs between CO 2 (or SO 2 ) molecules and ZIF-10 decrease obviously as the loading increases, which is responsible for the slight increase of their diffusion coefficients. However, at high loadings, their HB strength increases with the loading. Similar loading-dependent phenomena of diffusion, interaction, and HB behavior can be observed for CH 4, CO 2 , and SO 2 binary mixtures in ZIF-10, only associated with some HB competition between CO 2 and SO 2 molecules in the case of the CO 2 /SO 2 mixture.

Enhancement of the physical stability of amorphous indomethacin by mixing it with octaacetylmaltose. inter and intra molecular studies.

PubMed

Kaminska, E; Adrjanowicz, K; Zakowiecki, D; Milanowski, B; Tarnacka, M; Hawelek, L; Dulski, M; Pilch, J; Smolka, W; Kaczmarczyk-Sedlak, I; Kaminski, K

2014-10-01

To demonstrate a very effective and easy way of stabilization of amorphous indomethacin (IMC) by preparing binary mixtures with octaacetylmaltose (acMAL). In order to understand the origin of increased stability of amorphous system inter- and intramolecular interactions between IMC and acMAL were studied. The amorphous IMC, acMAL and binary mixtures (IMC-acMAL) with different weight ratios were analyzed by using Dielectric Spectroscopy (DS), Differential Scanning Calorimetry (DSC), Raman Spectroscopy, X-ray Diffraction (XRD), Infrared Spectroscopy (FTIR) and Quantitative Structure-Activity Relationship (QSAR). Our studies have revealed that indomethacin mixed with acetylated saccharide forms homogeneous mixture. Interestingly, even a small amount of modified maltose prevents from recrystallization of amorphous indomethacin. FTIR measurements and QSAR calculations have shown that octaacetylmaltose significantly affects the concentration of indomethacin dimers. Moreover, with increasing the amount of acMAL in the amorphous solid dispersion molecular interactions between matrix and API become more dominant than IMC-IMC ones. Structural investigations with the use of X-ray diffraction technique have demonstrated that binary mixture of indomethacin with acMAL does not recrystallize upon storage at room temperature for more than 1.5 year. Finally, it was shown that acMAL can be used to improve solubility of IMC. Acetylated derivative of maltose might be very effective agent to improve physical stability of amorphous indomethacin as well as to enhance its solubility. Intermolecular interactions between modified carbohydrate and IMC are likely to be responsible for increased stability effect in the glassy state.

The predatory mite Phytoseiulus persimilis does not perceive odor mixtures as strictly elemental objects.

PubMed

van Wijk, Michiel; de Bruijn, Paulien J A; Sabelis, Maurice W

2010-11-01

Phytoseiulus persimilis is a predatory mite that in absence of vision relies on the detection of herbivore-induced plant odors to locate its prey, the two-spotted spider-mite Tetranychus urticae. This herbivorous prey is feeding on leaves of a wide variety of plant species in different families. The predatory mites respond to numerous structurally different compounds. However, typical spider-mite induced plant compounds do not attract more predatory mites than plant compounds not associated with prey. Because the mites are sensitive to many compounds, components of odor mixtures may affect each other's perception. Although the response to pure compounds has been well documented, little is known how interactions among compounds affect the response to odor mixtures. We assessed the relation between the mites' responses elicited by simple mixtures of two compounds and by the single components of these mixtures. The preference for the mixture was compared to predictions under three conceptual models, each based on one of the following assumptions: (1) the responses elicited by each of the individual components can be added to each other; (2) they can be averaged; or (3) one response overshadows the other. The observed response differed significantly from the response predicted under the additive response, average response, and overshadowing response model in 52, 36, and 32% of the experimental tests, respectively. Moreover, the behavioral responses elicited by individual compounds and their binary mixtures were determined as a function of the odor concentration. The relative contribution of each component to the behavioral response elicited by the mixture varied with the odor concentration, even though the ratio of both compounds in the mixture was kept constant. Our experiments revealed that compounds that elicited no response had an effect on the response elicited by binary mixtures that they were part of. The results are not consistent with the hypothesis that P. persimilis perceives odor mixtures as a collection of strictly elemental objects. They suggest that odor mixtures rather are perceived as one synthetic whole.

Doubled heterogeneous crystal nucleation in sediments of hard sphere binary-mass mixtures

NASA Astrophysics Data System (ADS)

Löwen, Hartmut; Allahyarov, Elshad

2011-10-01

Crystallization during the sedimentation process of a binary colloidal hard spheres mixture is explored by Brownian dynamics computer simulations. The two species are different in buoyant mass but have the same interaction diameter. Starting from a completely mixed system in a finite container, gravity is suddenly turned on, and the crystallization process in the sample is monitored. If the Peclet numbers of the two species are both not too large, crystalline layers are formed at the bottom of the cell. The composition of lighter particles in the sedimented crystal is non-monotonic in the altitude: it is first increasing, then decreasing, and then increasing again. If one Peclet number is large and the other is small, we observe the occurrence of a doubled heterogeneous crystal nucleation process. First, crystalline layers are formed at the bottom container wall which are separated from an amorphous sediment. At the amorphous-fluid interface, a secondary crystal nucleation of layers is identified. This doubled heterogeneous nucleation can be verified in real-space experiments on colloidal mixtures.

Emulsifier of Arthrobacter RAG-1: specificity of hydrocarbon substrate.

PubMed Central

Rosenberg, E; Perry, A; Gibson, D T; Gutnick, D L

1979-01-01

The purified extracellular emulsifying factor produced by Arthrobacter RAG-1 (EF-RAG) emulsified light petroleum oil, diesel oil, and a variety of crude oils and gas oils. Although kerosine and gasoline were emulsified poorly by EF-RAG, they were converted into good substrates for emulsification by addition of aromatic compounds, such as 2-methylnaphthalene. Neither aromatic nor aliphatic fractions of crude oil were emulsified by EF-RAG; however, mixtures containing both fractions were emulsified. Pure aliphatic or aromatic hydrocarbons were emulsified poorly by EF-RAG. Binary mixtures containing an aliphatic and an aromatic hydrocarbon, however, were excellent substrates for EF-RAG-induced emulsification. Of a variety of alkylcyclohexane and alkylbenzene derivatives tested, only hexyl- or heptylbenzene and octyl- or decylcyclohexane were effectively emulsified by EF-RAG. These data indicate that for EF-RAG to induce emulsification of hydrocarbons in water, the hydrocarbon substrate must contain both aliphatic and cyclic components. With binary mixtures of methylnaphthalene and hexadecane, maximum emulsion was obtained with 25% hexadecane. PMID:453821

Coupling of demixing and magnetic ordering phase transitions probed by turbidimetric measurements in a binary mixture doped with magnetic nanoparticles.

PubMed

Hernández-Díaz, Lorenzo; Hernández-Reta, Juan Carlos; Encinas, Armando; Nahmad-Molinari, Yuri

2010-05-19

We present a novel study on the effect of a magnetic field applied on a binary mixture doped with magnetic nanoparticles close to its demixing transition. Turbidity measurements in the Faraday configuration show that the effect of applying an external field produces changes in the critical opalescence of the mixture that allow us to track an aggregation produced by critical Casimir forces and a reversible aggregation due to the formation of chain-like flocks in response to the external magnetic field. The observation of a crossover of the aggregation curves through optical signals is interpreted as the evolution from low to high power dispersion nuclei due to an increase in the radius of the condensation seed brought about by Casimir or magnetic interactions. Finally, evidence of an enhanced magnetocaloric effect due to the coupling between mixing and ordering phase transitions is presented which opens up a nonsolid state approach of designing refrigerating cycles and devices.

Molecular dynamics simulation of a needle-sphere binary mixture

NASA Astrophysics Data System (ADS)

Raghavan, Karthik

This paper investigates the dynamic behaviour of a hard needle-sphere binary system using a novel numerical technique called the Newton homotopy continuation (NHC) method. This mixture is representative of a polymer melt where both long chain molecules and monomers coexist. Since the intermolecular forces are generated from hard body interactions, the consequence of missed collisions or incorrect collision sequences have a significant bearing on the dynamic properties of the fluid. To overcome this problem, in earlier work NHC was chosen over traditional Newton-Raphson methods to solve the hard body dynamics of a needle fluid in random media composed of overlapping spheres. Furthermore, the simplicity of interactions and dynamics allows us to focus our research directly on the effects of particle shape and density on the transport behaviour of the mixture. These studies are also compared with earlier works that examined molecular chains in porous media primarily to understand the differences in molecular transport in the bulk versus porous systems.

Boussinesq approximation of the Cahn-Hilliard-Navier-Stokes equations.

PubMed

Vorobev, Anatoliy

2010-11-01

We use the Cahn-Hilliard approach to model the slow dissolution dynamics of binary mixtures. An important peculiarity of the Cahn-Hilliard-Navier-Stokes equations is the necessity to use the full continuity equation even for a binary mixture of two incompressible liquids due to dependence of mixture density on concentration. The quasicompressibility of the governing equations brings a short time-scale (quasiacoustic) process that may not affect the slow dynamics but may significantly complicate the numerical treatment. Using the multiple-scale method we separate the physical processes occurring on different time scales and, ultimately, derive the equations with the filtered-out quasiacoustics. The derived equations represent the Boussinesq approximation of the Cahn-Hilliard-Navier-Stokes equations. This approximation can be further employed as a universal theoretical model for an analysis of slow thermodynamic and hydrodynamic evolution of the multiphase systems with strongly evolving and diffusing interfacial boundaries, i.e., for the processes involving dissolution/nucleation, evaporation/condensation, solidification/melting, polymerization, etc.

Structural and dielectric behaviors of Bi4Ti3O12 - lyotropic liquid crystalline nanocolloids

NASA Astrophysics Data System (ADS)

Shukla, Ravi K.; Raina, K. K.

2018-03-01

We investigated the structural and dielectric dynamics of nanocolloids comprising lyotropic liquid crystals and bismuth titanate (Bi4Ti3O12) spherical nanoparticles (≈16-18 nm) of varying concentration 0.05 and 0.1 wt%. The lyotropic liquid crystalline mixture was prepared by a binary mixture of cetylpyridinuium chloride and ethylene glycol mixed in 5:95 wt% ratio. Binary lyotropic mixture exhibited hexagonal lyotropic phase. Structural and textural characterizations of nanocolloids infer that the nanoparticles were homogeneously dispersed in the liquid crystalline matrix and did not perturb the hexagonal ordering of the lyotropic phase. The dielectric constant and dielectric strength were found to be increased with the rise in the Bi4Ti3O12 nanoparticles concertation in the lyotropic matrix. A significant increase of one order was observed in the ac conductivity of colloidal systems as compared to the non-doped lyotropic liquid crystal. Relaxation parameters of the non-doped lyotropic liquid crystal and colloidal systems were computed and correlated with other parameters.

Synergistic activation of human pregnane X receptor by binary cocktails of pharmaceutical and environmental compounds

PubMed Central

Delfosse, Vanessa; Dendele, Béatrice; Huet, Tiphaine; Grimaldi, Marina; Boulahtouf, Abdelhay; Gerbal-Chaloin, Sabine; Beucher, Bertrand; Roecklin, Dominique; Muller, Christina; Rahmani, Roger; Cavaillès, Vincent; Daujat-Chavanieu, Martine; Vivat, Valérie; Pascussi, Jean-Marc; Balaguer, Patrick; Bourguet, William

2015-01-01

Humans are chronically exposed to multiple exogenous substances, including environmental pollutants, drugs and dietary components. Many of these compounds are suspected to impact human health, and their combination in complex mixtures could exacerbate their harmful effects. Here we demonstrate that a pharmaceutical oestrogen and a persistent organochlorine pesticide, both exhibiting low efficacy when studied separately, cooperatively bind to the pregnane X receptor, leading to synergistic activation. Biophysical analysis shows that each ligand enhances the binding affinity of the other, so the binary mixture induces a substantial biological response at doses at which each chemical individually is inactive. High-resolution crystal structures reveal the structural basis for the observed cooperativity. Our results suggest that the formation of ‘supramolecular ligands' within the ligand-binding pocket of nuclear receptors contributes to the synergistic toxic effect of chemical mixtures, which may have broad implications for the fields of endocrine disruption, toxicology and chemical risk assessment. PMID:26333997

CONTRIBUTIONS OF TOLUENE AND Α -PINENE TO SOA FORMED IN AN IRRADIATED TOLUENE/Α-PINENE/NOX/AIR MIXTURE: COMPARISON OF RESULTS USING 14C CONTENT AND SOA ORGANIC TRACER METHODS

EPA Science Inventory

An organic tracer method, recently proposed for estimating individual contributions of toluene and α-pinene to secondary organic aerosol (SOA) formation, was evaluated by conducting a laboratory study where a binary hydrocarbon mixture, containing the anthropogenic aromatic hydro...

Competitive adsorption of ibuprofen and amoxicillin mixtures from aqueous solution on activated carbons.

PubMed

Mansouri, Hayet; Carmona, Rocio J; Gomis-Berenguer, Alicia; Souissi-Najar, Souad; Ouederni, Abdelmottaleb; Ania, Conchi O

2015-07-01

This work investigates the competitive adsorption under dynamic and equilibrium conditions of ibuprofen (IBU) and amoxicillin (AMX), two widely consumed pharmaceuticals, on nanoporous carbons of different characteristics. Batch adsorption experiments of pure components in water and their binary mixtures were carried out to measure both adsorption equilibrium and kinetics, and dynamic tests were performed to validate the simultaneous removal of the mixtures in breakthrough experiments. The equilibrium adsorption capacities evaluated from pure component solutions were higher than those measured in dynamic conditions, and were found to depend on the porous features of the adsorbent and the nature of the specific/dispersive interactions that are controlled by the solution pH, density of surface change on the carbon and ionization of the pollutant. A marked roll-up effect was observed for AMX retention on the hydrophobic carbons, not seen for the functionalized adsorbent likely due to the lower affinity of amoxicillin towards the carbon adsorbent. Dynamic adsorption of binary mixtures from wastewater of high salinity and alkalinity showed a slight increase in IBU uptake and a reduced adsorption of AMX, demonstrating the feasibility of the simultaneous removal of both compounds from complex water matrices. Copyright © 2014 Elsevier Inc. All rights reserved.

An improved molecular dynamics algorithm to study thermodiffusion in binary hydrocarbon mixtures

NASA Astrophysics Data System (ADS)

Antoun, Sylvie; Saghir, M. Ziad; Srinivasan, Seshasai

2018-03-01

In multicomponent liquid mixtures, the diffusion flow of chemical species can be induced by temperature gradients, which leads to a separation of the constituent components. This cross effect between temperature and concentration is known as thermodiffusion or the Ludwig-Soret effect. The performance of boundary driven non-equilibrium molecular dynamics along with the enhanced heat exchange (eHEX) algorithm was studied by assessing the thermodiffusion process in n-pentane/n-decane (nC5-nC10) binary mixtures. The eHEX algorithm consists of an extended version of the HEX algorithm with an improved energy conservation property. In addition to this, the transferable potentials for phase equilibria-united atom force field were employed in all molecular dynamics (MD) simulations to precisely model the molecular interactions in the fluid. The Soret coefficients of the n-pentane/n-decane (nC5-nC10) mixture for three different compositions (at 300.15 K and 0.1 MPa) were calculated and compared with the experimental data and other MD results available in the literature. Results of our newly employed MD algorithm showed great agreement with experimental data and a better accuracy compared to other MD procedures.

Phase behaviour in complementary DNA-coated gold nanoparticles and fd-viruses mixtures: a numerical study.

PubMed

Chiappini, Massimiliano; Eiser, Erika; Sciortino, Francesco

2017-01-01

A new gel-forming colloidal system based on a binary mixture of fd-viruses and gold nanoparticles functionalized with complementary DNA single strands has been recently introduced. Upon quenching below the DNA melt temperature, such a system results in a highly porous gel state, that may be developed in a new functional material of tunable porosity. In order to shed light on the gelation mechanism, we introduce a model closely mimicking the experimental one and we explore via Monte Carlo simulations its equilibrium phase diagram. Specifically, we model the system as a binary mixture of hard rods and hard spheres mutually interacting via a short-range square-well attractive potential. In the experimental conditions, we find evidence of a phase separation occurring either via nucleation-and-growth or via spinodal decomposition. The spinodal decomposition leads to the formation of small clusters of bonded rods and spheres whose further diffusion and aggregation leads to the formation of a percolating network in the system. Our results are consistent with the hypothesis that the mixture of DNA-coated fd-viruses and gold nanoparticles undergoes a non-equilibrium gelation via an arrested spinodal decomposition mechanism.

Transport properties in mixtures involving carbon dioxide at low and moderate density: test of several intermolecular potential energies and comparison with experiment

NASA Astrophysics Data System (ADS)

Moghadasi, Jalil; Yousefi, Fakhri; Papari, Mohammad Mehdi; Faghihi, Mohammad Ali; Mohsenipour, Ali Asghar

2009-09-01

It is the purpose of this paper to extract unlike intermolecular potential energies of five carbon dioxide-based binary gas mixtures including CO2-He, CO2-Ne, CO2-Ar, CO2-Kr, and CO2-Xe from viscosity data and compare the calculated potentials with other models potential energy reported in literature. Then, dilute transport properties consisting of viscosity, diffusion coefficient, thermal diffusion factor, and thermal conductivity of aforementioned mixtures are calculated from the calculated potential energies and compared with literature data. Rather accurate correlations for the viscosity coefficient of afore-cited mixtures embracing the temperature range 200 K < T < 3273.15 K is reproduced from the present unlike intermolecular potentials energy. Our estimated accuracies for the viscosity are to within ±2%. In addition, the calculated potential energies are used to present smooth correlations for other transport properties. The accuracies of the binary diffusion coefficients are of the order of ±3%. Finally, the unlike interaction energy and the calculated low density viscosity have been employed to calculate high density viscosities using Vesovic-Wakeham method.

Nuclear fuel alloys or mixtures and method of making thereof

DOEpatents

Mariani, Robert Dominick; Porter, Douglas Lloyd

2016-04-05

Nuclear fuel alloys or mixtures and methods of making nuclear fuel mixtures are provided. Pseudo-binary actinide-M fuel mixtures form alloys and exhibit: body-centered cubic solid phases at low temperatures; high solidus temperatures; and/or minimal or no reaction or inter-diffusion with steel and other cladding materials. Methods described herein through metallurgical and thermodynamics advancements guide the selection of amounts of fuel mixture components by use of phase diagrams. Weight percentages for components of a metallic additive to an actinide fuel are selected in a solid phase region of an isothermal phase diagram taken at a temperature below an upper temperature limit for the resulting fuel mixture in reactor use. Fuel mixtures include uranium-molybdenum-tungsten, uranium-molybdenum-tantalum, molybdenum-titanium-zirconium, and uranium-molybdenum-titanium systems.

Concentration dependence of electrical resistivity of binary liquid alloy HgZn: Ab-initio study

NASA Astrophysics Data System (ADS)

Sharma, Nalini; Thakur, Anil; Ahluwalia, P. K.

2013-06-01

The electrical resistivity of HgZn liquid alloy has been made calculated using Troullier and Martins ab-initio pseudopotential as a function of concentration. Hard sphere diameters of Hg and Zn are obtained through the inter-ionic pair potential have been used to calculate partial structure factors. Considering the liquid alloy to be a ternary mixture Ziman's formula for calculating the resistivity of binary liquid alloys, modified for complex formation, has been used. These results suggest that ab-initio approach for calculating electrical resistivity is quite successful in explaining the electronic transport properties of binary Liquid alloys.

Composition and Temperature Dependence of Shear Viscosity of Hydrocarbon Mixtures

DTIC Science & Technology

1980-07-01

HNN- XTHDCPD Binary System IX. VTF Eq. Parameters for Shear Viscosities Using Constant B Parameter X. Results of Fits to Master Viscosity Eqs. (43...T(K) for 5 C10 Hydrocarbons I Fig. 2a. log n versus 103/T(K) for HNNi I Fig. 2b. log n versus 103/T(K) for XTHDCPD Fig. 3. Isothem of log n versus X...CD for CO-MO Binary System Fig. 4. Isotherm of log n versus XNBC for NBC-DMO Binary System ( ~Fig. 5. Isotherm of log n versus XfINN for HNN- XTHDCPD

Evaporation of Binary Sessile Drops: Infrared and Acoustic Methods To Track Alcohol Concentration at the Interface and on the Surface.

PubMed

Chen, Pin; Toubal, Malika; Carlier, Julien; Harmand, Souad; Nongaillard, Bertrand; Bigerelle, Maxence

2016-09-27

Evaporation of droplets of three pure liquids (water, 1-butanol, and ethanol) and four binary solutions (5 wt % 1-butanol-water-based solution and 5, 25, and 50 wt % ethanol-water-based solutions) deposited on hydrophobic silicon was investigated. A drop shape analyzer was used to measure the contact angle, diameter, and volume of the droplets. An infrared camera was used for infrared thermal mapping of the droplet's surface. An acoustic high-frequency echography technique was, for the first time, applied to track the alcohol concentration in a binary-solution droplet. Evaporation of pure alcohol droplets was executed at different values of relative humidity (RH), among which the behavior of pure ethanol evaporation was notably influenced by the ambient humidity as a result of high hygrometry. Evaporation of droplets of water and binary solutions was performed at a temperature of 22 °C and a mean humidity of approximately 50%. The exhaustion times of alcohol in the droplets estimated by the acoustic method and the visual method were similar for the water-1-butanol mixture; however, the time estimated by the acoustic method was longer when compared with that estimated by the visual method for the water-ethanol mixture due to the residual ethanol at the bottom of the droplet.

Understanding the drug release mechanism from a montmorillonite matrix and its binary mixture with a hydrophilic polymer using a compartmental modelling approach

NASA Astrophysics Data System (ADS)

Choiri, S.; Ainurofiq, A.

2018-03-01

Drug release from a montmorillonite (MMT) matrix is a complex mechanism controlled by swelling mechanism of MMT and an interaction of drug and MMT. The aim of this research was to explain a suitable model of the drug release mechanism from MMT and its binary mixture with a hydrophilic polymer in the controlled release formulation based on a compartmental modelling approach. Theophylline was used as a drug model and incorporated into MMT and a binary mixture with hydroxyl propyl methyl cellulose (HPMC) as a hydrophilic polymer, by a kneading method. The dissolution test was performed and the modelling of drug release was assisted by a WinSAAM software. A 2 model was purposed based on the swelling capability and basal spacing of MMT compartments. The model evaluation was carried out to goodness of fit and statistical parameters and models were validated by a cross-validation technique. The drug release from MMT matrix regulated by a burst release mechanism of unloaded drug, swelling ability, basal spacing of MMT compartment, and equilibrium between basal spacing and swelling compartments. Furthermore, the addition of HPMC in MMT system altered the presence of swelling compartment and equilibrium between swelling and basal spacing compartment systems. In addition, a hydrophilic polymer reduced the burst release mechanism of unloaded drug.

Estimation of Solvation Quantities from Experimental Thermodynamic Data: Development of the Comprehensive CompSol Databank for Pure and Mixed Solutes

NASA Astrophysics Data System (ADS)

Moine, Edouard; Privat, Romain; Sirjean, Baptiste; Jaubert, Jean-Noël

2017-09-01

The Gibbs energy of solvation measures the affinity of a solute for its solvent and is thus a key property for the selection of an appropriate solvent for a chemical synthesis or a separation process. More fundamentally, Gibbs energies of solvation are choice data for developing and benchmarking molecular models predicting solvation effects. The Comprehensive Solvation—CompSol—database was developed with the ambition to propose very large sets of new experimental solvation chemical-potential, solvation entropy, and solvation enthalpy data of pure and mixed components, covering extended temperature ranges. For mixed compounds, the solvation quantities were generated in infinite-dilution conditions by combining experimental values of pure-component and binary-mixture thermodynamic properties. Three types of binary-mixture properties were considered: partition coefficients, activity coefficients at infinite dilution, and Henry's-law constants. A rigorous methodology was implemented with the aim to select data at appropriate conditions of temperature, pressure, and concentration for the estimation of solvation data. Finally, our comprehensive CompSol database contains 21 671 data associated with 1969 pure species and 70 062 data associated with 14 102 binary mixtures (including 760 solvation data related to the ionic-liquid class of solvents). On the basis of the very large amount of experimental data contained in the CompSol database, it is finally discussed how solvation energies are influenced by hydrogen-bonding association effects.

Insight into Signal Response of Protein Ions in Native ESI-MS from the Analysis of Model Mixtures of Covalently Linked Protein Oligomers.

PubMed

Root, Katharina; Wittwer, Yves; Barylyuk, Konstantin; Anders, Ulrike; Zenobi, Renato

2017-09-01

Native ESI-MS is increasingly used for quantitative analysis of biomolecular interactions. In such analyses, peak intensity ratios measured in mass spectra are treated as abundance ratios of the respective molecules in solution. While signal intensities of similar-size analytes, such as a protein and its complex with a small molecule, can be directly compared, significant distortions of the peak ratio due to unequal signal response of analytes impede the application of this approach for large oligomeric biomolecular complexes. We use a model system based on concatenated maltose binding protein units (MBPn, n = 1, 2, 3) to systematically study the behavior of protein mixtures in ESI-MS. The MBP concatamers differ from each other only by their mass while the chemical composition and other properties remain identical. We used native ESI-MS to analyze model mixtures of MBP oligomers, including equimolar mixtures of two proteins, as well as binary mixtures containing different fractions of the individual components. Pronounced deviation from a linear dependence of the signal intensity with concentration was observed for all binary mixtures investigated. While equimolar mixtures showed linear signal dependence at low concentrations, distinct ion suppression was observed above 20 μM. We systematically studied factors that are most often used in the literature to explain the origin of suppression effects. Implications of this effect for quantifying protein-protein binding affinity by native ESI-MS are discussed in general and demonstrated for an example of an anti-MBP antibody with its ligand, MBP. Graphical Abstract ᅟ.

The Precise Measurement of Vapor-Liquid Equilibrium Properties of the CO2/Isopentane Binary Mixture, and Fitted Parameters for a Helmholtz Energy Mixture Model

NASA Astrophysics Data System (ADS)

Miyamoto, H.; Shoji, Y.; Akasaka, R.; Lemmon, E. W.

2017-10-01

Natural working fluid mixtures, including combinations of CO2, hydrocarbons, water, and ammonia, are expected to have applications in energy conversion processes such as heat pumps and organic Rankine cycles. However, the available literature data, much of which were published between 1975 and 1992, do not incorporate the recommendations of the Guide to the Expression of Uncertainty in Measurement. Therefore, new and more reliable thermodynamic property measurements obtained with state-of-the-art technology are required. The goal of the present study was to obtain accurate vapor-liquid equilibrium (VLE) properties for complex mixtures based on two different gases with significant variations in their boiling points. Precise VLE data were measured with a recirculation-type apparatus with a 380 cm3 equilibration cell and two windows allowing observation of the phase behavior. This cell was equipped with recirculating and expansion loops that were immersed in temperature-controlled liquid and air baths, respectively. Following equilibration, the composition of the sample in each loop was ascertained by gas chromatography. VLE data were acquired for CO2/ethanol and CO2/isopentane binary mixtures within the temperature range from 300 K to 330 K and at pressures up to 7 MPa. These data were used to fit interaction parameters in a Helmholtz energy mixture model. Comparisons were made with the available literature data and values calculated by thermodynamic property models.

Mixture toxicity of wood preservative products in the fish embryo toxicity test.

PubMed

Coors, Anja; Dobrick, Jan; Möder, Monika; Kehrer, Anja

2012-06-01

Wood preservative products are used globally to protect wood from fungal decay and insects. We investigated the aquatic toxicity of five commercial wood preservative products, the biocidal active substances and some formulation additives contained therein, as well as six generic binary mixtures of the active substances in the fish embryo toxicity test (FET). Median lethal concentrations (LC50) of the single substances, the mixtures, and the products were estimated from concentration-response curves and corrected for concentrations measured in the test medium. The comparison of the experimentally observed mixture toxicity with the toxicity predicted by the concept of concentration addition (CA) showed less than twofold deviation for all binary mixtures of the active substances and for three of the biocidal products. A more than 60-fold underestimation of the toxicity of the fourth product by the CA prediction was detected and could be explained fully by the toxicity of one formulation additive, which had been labeled as a hazardous substance. The reason for the 4.6-fold underestimation of toxicity of the fifth product could not be explained unambiguously. Overall, the FET was found to be a suitable screening tool to verify whether the toxicity of formulated wood preservatives can reliably be predicted by CA. Applied as a quick and simple nonanimal screening test, the FET may support approaches of applying component-based mixture toxicity predictions within the environmental risk assessment of biocidal products, which is required according to European regulations. Copyright © 2012 SETAC.

Olfactory Transcriptional Analysis of Salmon Exposed to Mixtures of Chlorpyrifos and Malathion Reveal Novel Molecular Pathways of Neurobehavioral Injury

PubMed Central

Wang, Lu; Espinoza, Herbert M.; MacDonald, James W.; Bammler, Theo K.; Williams, Chase R.; Yeh, Andrew; Louie, Ke’ale W.; Marcinek, David J.; Gallagher, Evan P.

2016-01-01

Pacific salmon exposed to sublethal concentrations of organophosphate pesticides (OP) have impaired olfactory function that can lead to loss of behaviors that are essential for survival. These exposures often involve mixtures and can occur at levels below those which inhibit acetylcholinesterase (AChE). In this study, juvenile Coho salmon were exposed for 24 h to either 0.1, 0.5, or 2.5 ppb chlorpyrifos (CPF), 2, 10, or 50 ppb malathion (MAL), or binary mixtures of 0.1 CPF:2 ppb MAL, 0.5 CPF:10 ppb MAL, or 2.5 CPF:10 ppb MAL to mimic single and binary environmental exposures. Microarray analysis of olfactory rosettes from pesticide-exposed salmon revealed differentially expressed genes involved in nervous system function and signaling, aryl hydrocarbon receptor signaling, xenobiotic metabolism, and mitochondrial dysfunction. Coho exposed to OP mixtures exhibited a more pronounced loss in detection of a predatory olfactory cue relative to those exposed to single compounds, whereas respirometry experiments demonstrated that exposure to OPs, individually and in mixtures, reduced maximum respiratory capacity of olfactory rosette mitochondria. The observed molecular, biochemical, and behavioral effects occurred largely in the absence of effects on brain AChE. In summary, our results provide new insights associated with the sublethal neurotoxic effects of OP mixtures relevant to environmental exposures involving molecular and cellular pathways of injury to the salmon olfactory system that underlie neurobehavioral injury. PMID:26494550

Nanofiltration properties of PTMSP in binary organic solvents mixtures

NASA Astrophysics Data System (ADS)

Yushkin, A. A.; Kossov, A. A.; Volkov, V. V.

2016-09-01

In this study, the stability and nanofiltration performance of poly[1-(trimethylsilyl)- 1-propyne] (PTMSP) in ethanol solutions of butylaldehyde, 1-decanal, 1-hexene, 1-decene was evaluated. It was found that PTMSP was insoluble in all aldehyde solutions, but it was soluble at olefin concentration of 80% or higher. Nanofiltration experiments demonstrate that binary mixtures of 1-decanal and ethanol viscosity are not the parameter affecting on membrane permeability and rejection of solute as well as swelling degree. In the case of decanol/ethanol solutions both solution viscosity and molar volume demonstrate the best fit of experimental data. It was shown that with the decrease of ethanol content in the feed, the rejection of anionic solute Remazol Brilliant Blue R (MW 626) increases from 94 up to 97%.

Phase transitions in four-dimensional binary hard hypersphere mixtures

NASA Astrophysics Data System (ADS)

Bishop, Marvin; Whitlock, Paula A.

2013-02-01

Previous Monte Carlo investigations of binary hard hyperspheres in four-dimensional mixtures are extended to higher densities where the systems may solidify. The ratios of the diameters of the hyperspheres examined were 0.4, 0.5, and 0.6. Only the 0.4 system shows a clear two phase, solid-liquid transition and the larger component solidifies into a D4 crystal state. Its pair correlation function agrees with that of a one component fluid at an appropriately scaled density. The 0.5 systems exhibit states that are a mix of D4 and A4 regions. The 0.6 systems behave similarly to a jammed state rather than solidifying into a crystal. No demixing into two distinct fluid phases was observed for any of the simulations.

Three-dimensional convection of binary mixtures in porous media.

PubMed

Umla, R; Augustin, M; Huke, B; Lücke, M

2011-11-01

We investigate convection patterns of binary mixtures with a positive separation ratio in porous media. As setup, we choose the Rayleigh-Bénard system of a fluid layer heated from below. Results are obtained by a multimode Galerkin method. Using this method, we compute square and crossroll patterns, and we analyze their structural, bifurcation, and stability properties. Evidence is provided that, for a strong enough Soret effect, both structures exist as stable forms of convection. Some of their properties are found to be similar to square and crossroll convection in the system without porous medium. However, there are also qualitative differences. For example, squares can be destabilized by oscillatory perturbations with square symmetry in porous media, and their velocity isolines are deformed in the so-called Soret regime.

Structural anomaly and dynamic heterogeneity in cycloether/water binary mixtures: Signatures from composition dependent dynamic fluorescence measurements and computer simulations

NASA Astrophysics Data System (ADS)

Indra, Sandipa; Guchhait, Biswajit; Biswas, Ranjit

2016-03-01

We have performed steady state UV-visible absorption and time-resolved fluorescence measurements and computer simulations to explore the cosolvent mole fraction induced changes in structural and dynamical properties of water/dioxane (Diox) and water/tetrahydrofuran (THF) binary mixtures. Diox is a quadrupolar solvent whereas THF is a dipolar one although both are cyclic molecules and represent cycloethers. The focus here is on whether these cycloethers can induce stiffening and transition of water H-bond network structure and, if they do, whether such structural modification differentiates the chemical nature (dipolar or quadrupolar) of the cosolvent molecules. Composition dependent measured fluorescence lifetimes and rotation times of a dissolved dipolar solute (Coumarin 153, C153) suggest cycloether mole-fraction (XTHF/Diox) induced structural transition for both of these aqueous binary mixtures in the 0.1 ≤ XTHF/Diox ≤ 0.2 regime with no specific dependence on the chemical nature. Interestingly, absorption measurements reveal stiffening of water H-bond structure in the presence of both the cycloethers at a nearly equal mole-fraction, XTHF/Diox ˜ 0.05. Measurements near the critical solution temperature or concentration indicate no role for the solution criticality on the anomalous structural changes. Evidences for cycloether aggregation at very dilute concentrations have been found. Simulated radial distribution functions reflect abrupt changes in respective peak heights at those mixture compositions around which fluorescence measurements revealed structural transition. Simulated water coordination numbers (for a dissolved C153) and number of H-bonds also exhibit minima around these cosolvent concentrations. In addition, several dynamic heterogeneity parameters have been simulated for both the mixtures to explore the effects of structural transition and chemical nature of cosolvent on heterogeneous dynamics of these systems. Simulated four-point dynamic susceptibility suggests formation of clusters inducing local heterogeneity in the solution structure.

Structural modeling of carbonaceous mesophase amphotropic mixtures under uniaxial extensional flow.

PubMed

Golmohammadi, Mojdeh; Rey, Alejandro D

2010-07-21

The extended Maier-Saupe model for binary mixtures of model carbonaceous mesophases (uniaxial discotic nematogens) under externally imposed flow, formulated in previous studies [M. Golmohammadi and A. D. Rey, Liquid Crystals 36, 75 (2009); M. Golmohammadi and A. D. Rey, Entropy 10, 183 (2008)], is used to characterize the effect of uniaxial extensional flow and concentration on phase behavior and structure of these mesogenic blends. The generic thermorheological phase diagram of the single-phase binary mixture, given in terms of temperature (T) and Deborah (De) number, shows the existence of four T-De transition lines that define regions that correspond to the following quadrupolar tensor order parameter structures: (i) oblate (perpendicular, parallel), (ii) prolate (perpendicular, parallel), (iii) scalene O(perpendicular, parallel), and (iv) scalene P(perpendicular, parallel), where the symbols (perpendicular, parallel) indicate alignment of the tensor order ellipsoid with respect to the extension axis. It is found that with increasing T the dominant component of the mixture exhibits weak deviations from the well-known pure species response to uniaxial extensional flow (uniaxial perpendicular nematic-->biaxial nematic-->uniaxial parallel paranematic). In contrast, the slaved component shows a strong deviation from the pure species response. This deviation is dictated by the asymmetric viscoelastic coupling effects emanating from the dominant component. Changes in conformation (oblate <==> prolate) and orientation (perpendicular <==> parallel) are effected through changes in pairs of eigenvalues of the quadrupolar tensor order parameter. The complexity of the structural sensitivity to temperature and extensional flow is a reflection of the dual lyotropic/thermotropic nature (amphotropic nature) of the mixture and their cooperation/competition. The analysis demonstrates that the simple structures (biaxial nematic and uniaxial paranematic) observed in pure discotic mesogens under uniaxial extensional flow are significantly enriched by the interaction of the lyotropic/thermotropic competition with the binary molecular architectures and with the quadrupolar nature of the flow.

Behavioral laterality of the brain: support for the binary construct of hemisity

PubMed Central

Morton, Bruce E.

2013-01-01

Three terms define brain behavioral laterality: hemispheric dominance identifies the cerebral hemisphere producing one's first language. Hemispheric asymmetry locates the brain side of non-language skills. A third term is needed to describe a person's binary thinking, learning, and behaving styles. Since the 1950s split-brain studies, evidence has accumulated that individuals with right or left brain behavioral orientations (RPs or LPs) exist. Originally, hemisphericity sought, but failed, to confirm the existence of such individual differences, due to its assertion that each individual lay somewhere on a gradient between competing left and right brain extremes. Recently, hemisity, a more accurate behavioral laterality context, has emerged. It posits that one's behavioral laterality is binary: i.e., inherently either right or left brain-oriented. This insight enabled the quantitative determination of right or left behavioral laterality of thousands of subjects. MRI scans of right and left brain-oriented groups revealed two neuroanatomical differences. The first was an asymmetry of an executive element in the anterior cingulate cortex (ACC). This provided hemisity both a rationale and a primary standard. RPs and LPs gave opposite answers to many behavioral preference “either-or,” forced choice questions. This showed that several sex vs. hemisity traits are being conflated by society. Such was supported by the second neuroanatomical difference between the hemisity subtypes, that RPs of either sex had up to three times larger corpus callosi than LPs. Individuals of the same hemisity but opposite sex had more personality traits in common than those of the same sex but different hemisity. Although hemisity subtypes were equally represented in the general population, the process of higher education and career choice caused substantial hemisity sorting among the professions. Hemisity appears to be a valid and promising area for quantitative research of behavioral laterality. PMID:24101910

Behavioral laterality of the brain: support for the binary construct of hemisity.

PubMed

Morton, Bruce E

2013-10-01

hemispheric dominance identifies the cerebral hemisphere producing one's first language. Hemispheric asymmetry locates the brain side of non-language skills. A third term is needed to describe a person's binary thinking, learning, and behaving styles. Since the 1950s split-brain studies, evidence has accumulated that individuals with right or left brain behavioral orientations (RPs or LPs) exist. Originally, hemisphericity sought, but failed, to confirm the existence of such individual differences, due to its assertion that each individual lay somewhere on a gradient between competing left and right brain extremes. Recently, hemisity, a more accurate behavioral laterality context, has emerged. It posits that one's behavioral laterality is binary: i.e., inherently either right or left brain-oriented. This insight enabled the quantitative determination of right or left behavioral laterality of thousands of subjects. MRI scans of right and left brain-oriented groups revealed two neuroanatomical differences. The first was an asymmetry of an executive element in the anterior cingulate cortex (ACC). This provided hemisity both a rationale and a primary standard. RPs and LPs gave opposite answers to many behavioral preference "either-or," forced choice questions. This showed that several sex vs. hemisity traits are being conflated by society. Such was supported by the second neuroanatomical difference between the hemisity subtypes, that RPs of either sex had up to three times larger corpus callosi than LPs. Individuals of the same hemisity but opposite sex had more personality traits in common than those of the same sex but different hemisity. Although hemisity subtypes were equally represented in the general population, the process of higher education and career choice caused substantial hemisity sorting among the professions. Hemisity appears to be a valid and promising area for quantitative research of behavioral laterality.

Kinetic theory of binary particles with unequal mean velocities and non-equipartition energies

NASA Astrophysics Data System (ADS)

Chen, Yanpei; Mei, Yifeng; Wang, Wei

2017-03-01

The hydrodynamic conservation equations and constitutive relations for a binary granular mixture composed of smooth, nearly elastic spheres with non-equipartition energies and different mean velocities are derived. This research is aimed to build three-dimensional kinetic theory to characterize the behaviors of two species of particles suffering different forces. The standard Enskog method is employed assuming a Maxwell velocity distribution for each species of particles. The collision components of the stress tensor and the other parameters are calculated from the zeroth- and first-order approximation. Our results demonstrate that three factors, namely the differences between two granular masses, temperatures and mean velocities all play important roles in the stress-strain relation of the binary mixture, indicating that the assumption of energy equipartition and the same mean velocity may not be acceptable. The collision frequency and the solid viscosity increase monotonously with each granular temperature. The zeroth-order approximation to the energy dissipation varies greatly with the mean velocities of both species of spheres, reaching its peak value at the maximum of their relative velocity.

Volumetric Properties, Viscosities, and Refractive Indices of the Binary Systems 1-Butanol + PEG 200, + PEG 400, and + TEGDME

NASA Astrophysics Data System (ADS)

Živković, N.; Šerbanović, S.; Kijevčanin, M.; Živković, E.

2013-06-01

Densities, viscosities, and refractive indices of three binary systems consisting of 1-butanol with polyethylene glycols of different molecular weights (PEG 200 and PEG 400) or tetraethylene glycol dimethyl ether (TEGDME) were measured at ten temperatures (288.15, 293.15, 298.15, 303.15, 308.15, 313.15, 318.15, 323.15, 328.15, and 333.15) K and atmospheric pressure. Densities of the selected binary mixtures were measured with an Anton Paar DMA 5000 digital vibrating U-tube densimeter, refractive indices were measured with an automatic Anton Paar RXA-156 refractometer, while for viscosity measurements, a digital Stabinger SVM 3000/G2 viscometer was used. From these data, excess molar volumes were calculated and fitted to the Redlich-Kister equation. The obtained results have been analyzed in terms of specific molecular interactions and mixing behavior between mixture components, as well as the influence of temperature on them. Viscosity data were also correlated by Grunberg-Nissan, Eyring-UNIQUAC, three-body McAlister, and Eyring-NRTL models.

On the accuracy of the interdiffusion coefficient measurements of high-temperature binary mixtures under ISS conditions

NASA Astrophysics Data System (ADS)

Saez, Núria; Ruiz, Xavier; Pallarés, Jordi; Shevtsova, Valentina

2013-04-01

An accelerometric record from the IVIDIL experiment (ESA Columbus module) has exhaustively been studied. The analysis involved the determination of basic statistical properties as, for instance, the auto-correlation and the power spectrum (second-order statistical analyses). Also, and taking into account the shape of the associated histograms, we address another important question, the non-Gaussian nature of the time series using the bispectrum and the bicoherence of the signals. Extrapolating the above-mentioned results, a computational model of a high-temperature shear cell has been performed. A scalar indicator has been used to quantify the accuracy of the diffusion coefficient measurements in the case of binary mixtures involving photovoltaic silicon or liquid Al-Cu binary alloys. Three different initial arrangements have been considered, the so-called interdiffusion, centred thick layer and the lateral thick layer. Results allow us to conclude that, under the conditions of the present work, the diffusion coefficient is insensitive to the environmental conditions, that is to say, accelerometric disturbances and initial shear cell arrangement.

Theoretical Thermodynamics of Mixtures at High Pressures

NASA Technical Reports Server (NTRS)

Hubbard, W. B.

1985-01-01

The development of an understanding of the chemistry of mixtures of metallic hydrogen and abundant, higher-z material such as oxygen, carbon, etc., is important for understanding of fundamental processes of energy release, differentiation, and development of atmospheric abundances in the Jovian planets. It provides a significant theoretical base for the interpretation of atmospheric elemental abundances to be provided by atmospheric entry probes in coming years. Significant differences are found when non-perturbative approaches such as Thomas-Fermi-Dirac (TFD) theory are used. Mapping of the phase diagrams of such binary mixtures in the pressure range from approx. 10 Mbar to approx. 1000 Mbar, using results from three-dimensional TFD calculations is undertaken. Derivation of a general and flexible thermodynamic model for such binary mixtures in the relevant pressure range was facilitated by the following breakthrough: there exists an accurate nd fairly simple thermodynamic representation of a liquid two-component plasma (TCP) in which the Helmholtz free energy is represented as a suitable linear combination of terms dependent only on density and terms which depend only on the ion coupling parameter. It is found that the crystal energies of mixtures of H-He, H-C, and H-O can be satisfactorily reproduced by the same type of model, except that an effective, density-dependent ionic charge must be used in place of the actual total ionic charge.

Lipase-catalyzed synthesis of xylitol monoesters: solvent engineering approach.

PubMed

Castillo, E; Pezzotti, F; Navarro, A; López-Munguía, A

2003-05-08

A solvent engineering strategy was applied to the lipase-catalyzed synthesis of xylitol-oleic acid monoesters. The different esterification degrees for this polyhydroxylated molecule were examined in different organic solvent mixtures. In this context, conditions for high selectivity towards monooleoyl xylitol synthesis were enhanced from 6 mol% in pure n-hexane to 73 mol% in 2-methyl-2-propanol/dimethylsulfoxide (DMSO) 80:20 (v/v). On the contrary, the highest production of di- and trioleoyl xylitol, corresponding to 94 mol%, was achieved in n-hexane. Changes in polarity of the reaction medium and in the molecular interactions between solvents and reactants were correlated with the activity coefficients of products. Based on experimental results and calculated thermodynamic activities, the effect of different binary mixtures of solvents on the selective production of xylitol esters is reported. From this analysis, it is concluded that in the more polar conditions (100% dimethylsulfoxide (DMSO)), the synthesis of xylitol monoesters is favored. However, these conditions are unfavorable in terms of enzyme stability. As an alternative, binary mixtures of solvents were proposed. Each mixture of solvents was characterized in terms of the quantitative polarity parameter E(T)(30) and related with the activity coefficients of xylitol esters. To our knowledge, the characterization of solvent mixtures in terms of this polarity parameter and its relationship with the selectivity of the process has not been previously reported.

Adsorption of HMF from water/DMSO solutions onto hydrophobic zeolites: experiment and simulation.

PubMed

Xiong, Ruichang; León, Marta; Nikolakis, Vladimiros; Sandler, Stanley I; Vlachos, Dionisios G

2014-01-01

The adsorption of 5-hydroxymethylfurfural (HMF), DMSO, and water from binary and ternary mixtures in hydrophobic silicalite-1 and dealuminated Y (DAY) zeolites at ambient conditions was studied by experiments and molecular modeling. HMF and DMSO adsorption isotherms were measured and compared to those calculated using a combination of grand canonical Monte Carlo and expanded ensemble (GCMC-EE) simulations. A method based on GCMC-EE simulations for dilute solutions combined with the Redlich-Kister (RK) expansion (GCMC-EE-RK) is introduced to calculate the isotherms over a wide range of concentrations. The simulations, using literature force fields, are in reasonable agreement with experimental data. In HMF/water binary mixtures, large-pore hydrophobic zeolites are much more effective for HMF adsorption but less selective because large pores allow water adsorption because of H2 O-HMF attraction. In ternary HMF/DMSO/water mixtures, HMF loading decreases with increasing DMSO fraction, rendering the separation of HMF from water/DMSO mixtures by adsorption difficult. The ratio of the energetic interaction in the zeolite to the solvation free energy is a key factor in controlling separation from liquid mixtures. Overall, our findings could have an impact on the separation and catalytic conversion of HMF and the rational design of nanoporous adsorbents for liquid-phase separations in biomass processing. Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Thin layer chromatography-densitometric determination of some non-sedating antihistamines in combination with pseudoephedrine or acetaminophen in synthetic mixtures and in pharmaceutical formulations.

PubMed

El-Kommos, Michael E; El-Gizawy, Samia M; Atia, Noha N; Hosny, Noha M

2014-03-01

The combination of certain non-sedating antihistamines (NSA) such as fexofenadine (FXD), ketotifen (KET) and loratadine (LOR) with pseudoephedrine (PSE) or acetaminophen (ACE) is widely used in the treatment of allergic rhinitis, conjunctivitis and chronic urticaria. A rapid, simple, selective and precise densitometric method was developed and validated for simultaneous estimation of six synthetic binary mixtures and their pharmaceutical dosage forms. The method employed thin layer chromatography aluminum plates precoated with silica gel G 60 F254 as the stationary phase. The mobile phases chosen for development gave compact bands for the mixtures FXD-PSE (I), KET-PSE (II), LOR-PSE (III), FXD-ACE (IV), KET-ACE (V) and LOR-ACE (VI) [Retardation factor (Rf ) values were (0.20, 0.32), (0.69, 0.34), (0.79, 0.13), (0.36, 0.70), (0.51, 0.30) and (0.76, 0.26), respectively]. Spectrodensitometric scanning integration was performed at 217, 218, 218, 233, 272 and 251 nm for the mixtures I-VI, respectively. The linear regression data for the calibration plots showed an excellent linear relationship. The method was validated for precision, accuracy, robustness and recovery. Limits of detection and quantitation were calculated. Statistical analysis proved that the method is reproducible and selective for the simultaneous estimation of these binary mixtures. Copyright © 2013 John Wiley & Sons, Ltd.

Modulation of steroidogenic gene expression and hormone production of H295R cells by pharmaceuticals and other environmentally active compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gracia, Tannia; Hilscherova, Klara; Jones, Paul D.

2007-12-01

The H295R cell bioassay was used to evaluate the potential endocrine disrupting effects of 18 of the most commonly used pharmaceuticals in the United States. Exposures for 48 h with single pharmaceuticals and binary mixtures were conducted; the expression of five steroidogenic genes, 3{beta}HSD2, CYP11{beta}1, CYP11{beta}2, CYP17 and CYP19, was quantified by Q-RT-PCR. Production of the steroid hormones estradiol (E2), testosterone (T) and progesterone (P) was also evaluated. Antibiotics were shown to modulate gene expression and hormone production. Amoxicillin up-regulated the expression of CYP11{beta}2 and CYP19 by more than 2-fold and induced estradiol production up to almost 3-fold. Erythromycin significantlymore » increased CYP11{beta}2 expression and the production of P and E2 by 3.5- and 2.4-fold, respectively, while production of T was significantly decreased. The {beta}-blocker salbutamol caused the greatest induction of CYP17, more than 13-fold, and significantly decreased E2 production. The binary mixture of cyproterone and salbutamol significantly down-regulated expression of CYP19, while a mixture of ethynylestradiol and trenbolone, increased E2 production 3.7-fold. Estradiol production was significantly affected by changes in concentrations of trenbolone, cyproterone, and ethynylestradiol. Exposures with individual pharmaceuticals showed the possible secondary effects that drugs may exert on steroid production. Results from binary mixture exposures suggested the possible type of interactions that may occur between drugs and the joint effects product of such interactions. Dose-response results indicated that although two chemicals may share a common mechanism of action the concentration effects observed may be significantly different.« less

Interactive toxicity of usnic acid and lipopolysaccharides in human liver HepG2 cells.

PubMed

Sahu, Saura C; O'Donnell, Michael W; Sprando, Robert L

2012-09-01

Usnic acid (UA), a natural botanical product, is a constituent of some dietary supplements used for weight loss. It has been associated with clinical hepatotoxicity leading to liver failure in humans. The present study was undertaken to evaluate the interactive toxicity, if any, of UA with lipopolysaccarides (LPS), a potential contaminant of food, at low non-toxic concentrations. The human hepatoblastoma HepG2 cells were treated with the vehicle control and test agents, separately and in a binary mixture, for 24 h at 37°C in 5% CO2. After the treatment period, the cells were evaluated by the traditional biochemical endpoints of toxicity in combination with the toxicogenomic endpoints that included cytotoxicity, oxidative stress, mitochondrial injury and changes in pathway-focused gene expression profiles. Compared with the controls, low non-toxic concentrations of UA and LPS separately showed no effect on the cells as determined by the biochemical endpoints. However, the simultaneous mixed exposure of the cells to their binary mixture resulted in increased cytotoxicity, oxidative stress and mitochondrial injury. The pathway-focused gene expression analysis resulted in the altered expression of several genes out of 84 genes examined. Most altered gene expressions induced by the binary mixture of UA and LPS were different from those induced by the individual constituents. The genes affected by the mixture were not modulated by either UA or LPS. The results of the present study suggest that the interactions of low nontoxic concentrations of UA and LPS produce toxicity in HepG2 cells. Published 2012. This article is a US Government work and is in the public domain in the USA.

Genotoxic effect of a binary mixture of dicamba- and glyphosate-based commercial herbicide formulations on Rhinella arenarum (Hensel, 1867) (Anura, Bufonidae) late-stage larvae.

PubMed

Soloneski, Sonia; Ruiz de Arcaute, Celeste; Larramendy, Marcelo L

2016-09-01

The acute toxicity of two herbicide formulations, namely, the 57.71 % dicamba (DIC)-based Banvel(®) and the 48 % glyphosate (GLY)-based Credit(®), alone as well as the binary mixture of these herbicides was evaluated on late-stage Rhinella arenarum larvae (stage 36) exposed under laboratory conditions. Mortality was used as an endpoint for determining acute lethal effects, whereas the single-cell gel electrophoresis (SCGE) assay was employed as genotoxic endpoint to study sublethal effects. Lethality studies revealed LC5096 h values of 358.44 and 78.18 mg L(-1) DIC and GLY for Banvel(®) and Credit(®), respectively. SCGE assay revealed, after exposure for 96 h to either 5 and 10 % of the Banvel(®) LC5096 h concentration or 5 and 10 % of the Credit(®) LC5096 h concentration, an equal significant increase of the genetic damage index (GDI) regardless of the concentration of the herbicide assayed. The binary mixtures of 5 % Banvel(®) plus 5 % Credit(®) LC5096 h concentrations and 10 % Banvel(®) plus 10 % Credit(®) LC5096 h concentrations induced equivalent significant increases in the GDI in regard to GDI values from late-stage larvae exposed only to Banvel(®) or Credit(®). This study represents the first experimental evidence of acute lethal and sublethal effects exerted by DIC on the species, as well as the induction of primary DNA breaks by this herbicide in amphibians. Finally, a synergistic effect of the mixture of GLY and DIC on the induction of primary DNA breaks on circulating blood cells of R. arenarum late-stage larvae could be demonstrated.

COAL/POLYMER COPROCESSING WITH EFFICIENT USE OF HYDROGEN

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dr. Linda J. Broadbelt; Matthew J. DeWitt; Hsi-Wu Wong

2000-09-30

The final project period was devoted to investigating the binary mixture pyrolysis of polypropylene and polystyrene. Their interactions were assessed in order to provide a baseline for experiments with multicomponent mixtures of polymers with coal. Pyrolysis of polypropylene, polystyrene and their binary mixture was investigated at temperatures of 350 C and 420 C with reaction times from 1 to 180 minutes. Two different loadings, 10 mg and 20 mg, were studied for neat polypropylene and polystyrene to assess the effect of total pressure on product yields and selectivities. For neat pyrolysis of polypropylene, total conversion was much higher at 420more » C, and no significant effect of loading on the total conversion was observed. Four classes of products, alkanes, alkenes, dienes, and aromatic compounds, were observed, and their distribution was explained by a typical free radical mechanism. For neat polystyrene pyrolysis, conversion reached approximately 75% at 350 C, while at 420 C the conversion reached a maximum around 90% at 10 minutes and decreased at longer times because of condensation reactions. The selectivities to major products were slightly different for the two different loadings due to the effect of total reaction pressure on secondary reactions. For binary mixture pyrolysis, the overall conversion was higher than the average of the two neat cases. The conversion of polystyrene remained the same, but a significant enhancement in the polypropylene conversion was observed. This suggests that the less reactive polypropylene was initiated by polystyrene-derived radicals. These results are summarized in detail in an attached manuscript that is currently in preparation. The other results obtained during the lifetime of this grant are documented in the set of attached manuscripts.« less

A comparison of complexation of Li+ ion with macrocyclic ligands 15-crown-5 and 12-crown-4 in binary nitromethane-acetonitrile mixtures by using lithium-7 NMR technique and ab initio calculation.

PubMed

Alizadeh, Nina

2011-01-01

Lithium-7 NMR measurements were used to investigate the stoichiometry and stability of Li+ complexes with 15-crown-5 (15C5), benzo-15-crown-5 (B15C5), dibenzo-15-crown-5 (DB15C5) and 12-crown-4 (12C4) in a number of nitromethane (NM)-acetonitrile (AN) binary mixtures. In all cases, the exchange between the free and complexed lithium ion was fast on the NMR time scale and a single population average resonance was observed. While all crown ethers form 1:1 complexes with Li+ ion in the binary mixtures used, both 1:1 and 2:1 (sandwich) complexes were observed between lithium ion and 12C4 in pure nitromethane solution. Stepwise formation constants of the 1:1 and 2:1 (ligand/metal) complexes were evaluated from computer fitting of the NMR-mole ratio data to equations which relate the observed metal ion chemical shifts to formation constants. There is an inverse linear relationship between the logarithms of the stability constants and the mole fraction of acetonitrile in the solvent mixtures. The stability order of the 1:1 complexes was found to be 15C5·Li+>B15C5·Li+>DB15C5·Li+>12C4·Li+. The optimized structures of the free ligands and their 1:1 and 2:1 complexes with Li+ ion were predicted by ab initio theoretical calculations using the Gaussian 98 software, and the results are discussed. Copyright © 2010 Elsevier B.V. All rights reserved.

Development and Validation of Chemometric Spectrophotometric Methods for Simultaneous Determination of Simvastatin and Nicotinic Acid in Binary Combinations.

PubMed

Alahmad, Shoeb; Elfatatry, Hamed M; Mabrouk, Mokhtar M; Hammad, Sherin F; Mansour, Fotouh R

2018-01-01

The development and introduction of combined therapy represent a challenge for analysis due to severe overlapping of their UV spectra in case of spectroscopy or the requirement of a long tedious and high cost separation technique in case of chromatography. Quality control laboratories have to develop and validate suitable analytical procedures in order to assay such multi component preparations. New spectrophotometric methods for the simultaneous determination of simvastatin (SIM) and nicotinic acid (NIA) in binary combinations were developed. These methods are based on chemometric treatment of data, the applied chemometric techniques are multivariate methods including classical least squares (CLS), principal component regression (PCR) and partial least squares (PLS). In these techniques, the concentration data matrix were prepared by using the synthetic mixtures containing SIM and NIA dissolved in ethanol. The absorbance data matrix corresponding to the concentration data matrix was obtained by measuring the absorbance at 12 wavelengths in the range 216 - 240 nm at 2 nm intervals in the zero-order. The spectrophotometric procedures do not require any separation step. The accuracy, precision and the linearity ranges of the methods have been determined and validated by analyzing synthetic mixtures containing the studied drugs. Chemometric spectrophotometric methods have been developed in the present study for the simultaneous determination of simvastatin and nicotinic acid in their synthetic binary mixtures and in their mixtures with possible excipients present in tablet dosage form. The validation was performed successfully. The developed methods have been shown to be accurate, linear, precise, and so simple. The developed methods can be used routinely for the determination dosage form. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

Structure, thermodynamics, and solubility in tetromino fluids.

PubMed

Barnes, Brian C; Siderius, Daniel W; Gelb, Lev D

2009-06-16

To better understand the self-assembly of small molecules and nanoparticles adsorbed at interfaces, we have performed extensive Monte Carlo simulations of a simple lattice model based on the seven hard "tetrominoes", connected shapes that occupy four lattice sites. The equations of state of the pure fluids and all of the binary mixtures are determined over a wide range of density, and a large selection of multicomponent mixtures are also studied at selected conditions. Calculations are performed in the grand canonical ensemble and are analogous to real systems in which molecules or nanoparticles reversibly adsorb to a surface or interface from a bulk reservoir. The model studied is athermal; objects in these simulations avoid overlap but otherwise do not interact. As a result, all of the behavior observed is entropically driven. The one-component fluids all exhibit marked self-ordering tendencies at higher densities, with quite complex structures formed in some cases. Significant clustering of objects with the same rotational state (orientation) is also observed in some of the pure fluids. In all of the binary mixtures, the two species are fully miscible at large scales, but exhibit strong species-specific clustering (segregation) at small scales. This behavior persists in multicomponent mixtures; even in seven-component mixtures of all the shapes there is significant association between objects of the same shape. To better understand these phenomena, we calculate the second virial coefficients of the tetrominoes and related quantities, extract thermodynamic volume of mixing data from the simulations of binary mixtures, and determine Henry's law solubilities for each shape in a variety of solvents. The overall picture obtained is one in which complementarity of both the shapes of individual objects and the characteristic structures of different fluids are important in determining the overall behavior of a fluid of a given composition, with sometimes counterintuitive results. Finally, we note that no sharp phase transitions are observed but that this appears to be due to the small size of the objects considered. It is likely that complex phase behavior may be found in systems of larger polyominoes.

Adsorption of sophorolipid biosurfactants on their own and mixed with sodium dodecyl benzene sulfonate, at the air/water interface.

PubMed

Chen, Minglei; Dong, Chuchuan; Penfold, Jeff; Thomas, Robert K; Smyth, Thomas J P; Perfumo, Amedea; Marchant, Roger; Banat, Ibrahim M; Stevenson, Paul; Parry, Alyn; Tucker, Ian; Campbell, Richard A

2011-07-19

The adsorption of the lactonic (LS) and acidic (AS) forms of sophorolipid and their mixtures with the anionic surfactant sodium dodecyl benzene sulfonate (LAS) has been measured at the air/water interface by neutron reflectivity, NR. The AS and LS sophorolipids adsorb with Langmuir-like adsorption isotherms. The more hydrophobic LS is more surface active than the AS, with a lower critical micellar concentration, CMC, and stronger surface adsorption, with an area/molecule ∼70 Å(2) compared with 85 Å(2) for the AS. The acidic sophorolipid shows a maximum in its adsorption at the CMC which appears to be associated with a mixture of different isomeric forms. The binary LS/AS and LS/LAS mixtures show a strong surface partitioning in favor of the more surface active and hydrophobic LS component but are nevertheless consistent with ideal mixing at the interface. In contrast, the surface composition of the AS/LAS mixture is much closer to the solution composition, but the surface mixing is nonideal and can be accounted for by regular solution theory, RST. In the AS/LS/LAS ternary mixtures, the surface adsorption is dominated by the sophorolipid, and especially the LS component, in a way that is not consistent with the observations for the binary mixtures. The extreme partitioning in favor of the sophorolipid for the LAS/LS/AS (1:2) mixtures is attributed to a reduction in the packing constraints at the surface due to the AS component. Measurements of the surface structure reveal a compact monolayer for LS and a narrow solvent region for LS, LS/AS, and LS/LAS mixtures, consistent with the more hydrophobic nature of the LS component. The results highlight the importance of the relative packing constraints on the adsorption of multicomponent mixtures, and the impact of the lactonic form of the sophorolipid on the adsorption of the sophorolipid/LAS mixtures.

Corrosion resistance of porous binary tantalum and titanium carbides of various composition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Artyunina, N.P.; Komratov, G.N.; Bolonova, E.A.

1993-12-20

Resistance of porous binary tantalum and titanium carbides in solutions of mineral acids and their mixtures, of several organic acids, and of ammonium and potassium hydroxide was studied. It has been shown that as the content of tantalum in a material increases its resistance in solutions of oxidizing acids is improved, but it is reduced in solutions of sulfuric and hydrofluoric acids and also in solutions of potassium hydroxide.

Densities of some molten fluoride salt mixtures suitable for heat storage in space power applications

NASA Technical Reports Server (NTRS)

Misra, Ajay K.

1988-01-01

Liquid densities were determined for a number of fluoride salt mixtures suitable for heat storage in space power applications, using a procedure that consisted of measuring the loss of weight of an inert bob in the melt. The density apparatus was calibrated with pure LiF and NaF at different temperatures. Density data for safe binary and ternary fluoride salt eutectics and congruently melting intermediate compounds are presented. In addition, a comparison was made between the volumetric heat storage capacity of different salt mixtures.

Improvement in bioavailability of transdermally applied flurbiprofen using tulsi (Ocimum sanctum) and turpentine oil.

PubMed

Charoo, Naseem Ahmad; Shamsher, Areeg Anwer Ali; Kohli, Kanchan; Pillai, Krishna; Rahman, Ziyaur

2008-09-01

Penetration enhancing potential of tulsi and turpentine oil on transdermal delivery of flurbiprofen, a potent non-steroidal anti-inflammatory agent, was investigated. The transdermal permeation rate of flurbiprofen across the rat abdominal skin from binary solvent mixture composition of propylene glycol (PG):isopropyl alcohol (IPA) (30:70%, v/v) was 98.88 microg/cm(2)/h, significantly higher than other binary solvent mixtures. The corresponding steady state plasma concentration, 0.71 microg/ml, was much lower than required steady state plasma concentration of 3-5 microg/ml. Hence influence of tulsi and turpentine oil in the optimized binary solvent mixture along with the increased drug load on the flurbiprofen permeation was evaluated. The magnitude of the flux enhancement factor with turpentine oil and tulsi oil was 2.4 and 2.0 respectively at 5% (v/v) concentration beyond which there was no significant increase in the flux. Addition of 2% (w/v) hydroxypropyl methylcellulose (HPMC), as a thickening agent, resulted in desired consistency for the fabrication of patch with insignificant effect on permeation rate of flurbiprofen. The reservoir type of transdermal patch formulation, fabricated by encapsulating the flurbiprofen reservoir solution within a shallow compartment moulded from polyester backing film and microporous ethyl vinyl acetate membrane, did not modulate the skin permeation of flurbiprofen through rat skin in case of turpentine formulations whereas flux of formulations with tulsi oil was significantly altered. The influence of penetration enhancer and solvents on the anatomical structure of the rat skin was studied. Enhancement properties exhibited by turpentine oil and tulsi oil in optimized binary solvent mixture were superior as compared to solvent treated and normal control groups with negligible skin irritation. The fabricated transdermal patches were found to be stable. The bioavailability of flurbiprofen with reference to orally administered flurbiprofen in albino rats was found to increase by 2.97, 3.80 and 5.56 times with transdermal patch formulation without enhancer, tulsi and turpentine oil formulations, respectively. The results were confirmed by pharmacodynamic studies in rat edema inflammation model.

Optical Study of the Critical Behaviour of Pure Fluids and Binary Mixtures.

NASA Astrophysics Data System (ADS)

Narger, Ulrike

1990-01-01

Optical techniques were used to study the critical behaviour of the pure fluids CHF_3, CClF_3 and Xe, and binary mixtures He-Xe and nicotine + water. We find that for all these substances, the order parameter is described by a power law in the reduced temperature t = (T _{c} - T)/T_{c} with a leading exponent beta = 0.327 +/- 0.002. Also, we determine the first correction to scaling exponent to be Delta = 0.43 +/- 0.02 for the pure fluids and Delta = 0.50 +/- 0.02 for the He-Xe system. The coexistence curve diameter in CHF _3 and CClF_3 exhibits a deviation from recti-linear diameter, in agreement with a modern theory which interprets this behaviour as resulting from three-body effects. In contrast, no such deviation is observed in Xe where, according to that theory, it should be more pronounced than in other substances. In the polar fluid CHF_3, the order parameter, isothermal compressibility and the chemical potential along the critical isotherm were simultaneously measured in the same experiment in an effort to ensure self-consistency of the results. From the data, two amplitude ratios which are predicted to be universal are determined: Gamma_sp{0}{+} /Gamma_sp{0}{ -} = 4.8 +/- 0.6 and D_0 Gamma_sp{0}{+ } B_sp{0}{delta-1} = 1.66 +/- 0.14. In the binary liquid system nicotine + water, the diffusivity was measured both by light scattering and by interferometry. The results agree qualitatively, but differ by a factor of ~2. From the light scattering data, the critical exponent of the viscosity is found to be z_{eta } = 0.044 +/- 0.008. The interferometric experiments on Xe and He-Xe furnish a direct way to measure the effects of wetting: From the data, the exponent of the surface tension is found to be n = 1.24 +/- 0.06. The similarity of the order parameter and compressibility in Xe and a He-Xe mixture containing 5% He indicate that the phase transition in this He-Xe mixture is of the liquid -gas type rather than the binary liquid type.

Alternation blindness in the representation of binary sequences.

PubMed

Yu, Ru Qi; Osherson, Daniel; Zhao, Jiaying

2018-03-01

Binary information is prevalent in the environment and contains 2 distinct outcomes. Binary sequences consist of a mixture of alternation and repetition. Understanding how people perceive such sequences would contribute to a general theory of information processing. In this study, we examined how people process alternation and repetition in binary sequences. Across 4 paradigms involving estimation, working memory, change detection, and visual search, we found that the number of alternations is underestimated compared with repetitions (Experiment 1). Moreover, recall for binary sequences deteriorates as the sequence alternates more (Experiment 2). Changes in bits are also harder to detect as the sequence alternates more (Experiment 3). Finally, visual targets superimposed on bits of a binary sequence take longer to process as alternation increases (Experiment 4). Overall, our results indicate that compared with repetition, alternation in a binary sequence is less salient in the sense of requiring more attention for successful encoding. The current study thus reveals the cognitive constraints in the representation of alternation and provides a new explanation for the overalternation bias in randomness perception. (PsycINFO Database Record (c) 2018 APA, all rights reserved).

The Predatory Mite Phytoseiulus persimilis Does Not Perceive Odor Mixtures As Strictly Elemental Objects

PubMed Central

de Bruijn, Paulien J. A.; Sabelis, Maurice W.

2010-01-01

Phytoseiulus persimilis is a predatory mite that in absence of vision relies on the detection of herbivore-induced plant odors to locate its prey, the two-spotted spider-mite Tetranychus urticae. This herbivorous prey is feeding on leaves of a wide variety of plant species in different families. The predatory mites respond to numerous structurally different compounds. However, typical spider-mite induced plant compounds do not attract more predatory mites than plant compounds not associated with prey. Because the mites are sensitive to many compounds, components of odor mixtures may affect each other’s perception. Although the response to pure compounds has been well documented, little is known how interactions among compounds affect the response to odor mixtures. We assessed the relation between the mites’ responses elicited by simple mixtures of two compounds and by the single components of these mixtures. The preference for the mixture was compared to predictions under three conceptual models, each based on one of the following assumptions: (1) the responses elicited by each of the individual components can be added to each other; (2) they can be averaged; or (3) one response overshadows the other. The observed response differed significantly from the response predicted under the additive response, average response, and overshadowing response model in 52, 36, and 32% of the experimental tests, respectively. Moreover, the behavioral responses elicited by individual compounds and their binary mixtures were determined as a function of the odor concentration. The relative contribution of each component to the behavioral response elicited by the mixture varied with the odor concentration, even though the ratio of both compounds in the mixture was kept constant. Our experiments revealed that compounds that elicited no response had an effect on the response elicited by binary mixtures that they were part of. The results are not consistent with the hypothesis that P. persimilis perceives odor mixtures as a collection of strictly elemental objects. They suggest that odor mixtures rather are perceived as one synthetic whole. Electronic supplementary material The online version of this article (doi:10.1007/s10886-010-9858-3) contains supplementary material, which is available to authorized users. PMID:20872172

Heat transfer performance of a pulsating heat pipe charged with acetone-based mixtures

NASA Astrophysics Data System (ADS)

Wang, Wenqing; Cui, Xiaoyu; Zhu, Yue

2017-06-01

Pulsating heat pipes (PHPs) are used as high efficiency heat exchangers, and the selection of working fluids in PHPs has a great impact on the heat transfer performance. This study investigates the thermal resistance characteristics of the PHP charged with acetone-based binary mixtures, where deionized water, methanol and ethanol were added to and mixed with acetone, respectively. The volume mixing ratios were 2:1, 4:1 and 7:1, and the heating power ranged from 10 to 100 W with filling ratios of 45, 55, 62 and 70%. At a low filling ratio (45%), the zeotropic characteristics of the binary mixtures have an influence on the heat transfer performance of the PHP. Adding water, which has a substantially different boiling point compared with that of acetone, can significantly improve the anti-dry-out ability inside the PHP. At a medium filling ratio (55%), the heat transfer performance of the PHP is affected by both phase transition characteristics and physical properties of working fluids. At high heating power, the thermal resistance of the PHP with acetone-water mixture is between that with pure acetone and pure water, whereas the thermal resistance of the PHP with acetone-methanol and acetone-ethanol mixtures at mixing ratios of 2:1 and 4:1 is less than that with the corresponding pure fluids. At high filling ratios (62 and 70%), the heat transfer performance of the PHP is mainly determined by the properties of working fluids that affects the flow resistance. Thus, the PHP with acetone-methanol and acetone-ethanol mixtures that have a lower flow resistance shows better heat transfer performance than that with acetone-water mixture.

Discriminative Stimulus Effects of Binary Drug Mixtures: Studies with Cocaine, MDPV, and Caffeine.

PubMed

Collins, Gregory T; Abbott, Megan; Galindo, Kayla; Rush, Elise L; Rice, Kenner C; France, Charles P

2016-10-01

Illicit drug preparations often include more than one pharmacologically active compound. For example, cocaine and synthetic cathinones [e.g., 3,4-methylenedioxypyrovalerone (MDPV)] are often mixed with caffeine before sale. Caffeine is likely added to these preparations because it is inexpensive and legal; however, caffeine might also mimic or enhance some of the effects of cocaine or MDPV. In these studies, male Sprague-Dawley rats were trained to discriminate 10 mg/kg cocaine from saline, and the discriminative stimulus effects of cocaine, caffeine, and MDPV were evaluated alone and as binary mixtures (cocaine and caffeine, MDPV and caffeine, and cocaine and MDPV) at fixed-dose ratios of 3:1, 1:1, and 1:3 relative to the dose of each drug that produced 50% cocaine-appropriate responding. Dose-addition analyses were used to determine the nature of the drug-drug interactions for each mixture (e.g., additive, supra-additive, or subadditive). Although additive interactions were observed for most mixtures, supra-additive interactions were observed at the 50% effect level for the 1:1 mixture of cocaine and caffeine and at the 80% effect level for all three mixtures of cocaine and caffeine, as well as for the 3:1 and 1:3 mixtures of cocaine and MDPV. These results demonstrate that with respect to cocaine-like discriminative stimulus effects, caffeine can function as a substitute in drug preparations containing either cocaine or MDPV, with enhancements of cocaine-like effects possible under certain conditions. Further research is needed to determine whether similar interactions exist for other abuse-related or toxic effects of drug preparations, including cocaine, synthetic cathinones, and caffeine. U.S. Government work not protected by U.S. copyright.

The application of computer modeling to health effect research

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, R.S.H.

1996-12-31

In the United States, estimates show that more than 30,000 hazardous waste disposal sites exist, not including military installations, U.S. Department of Energy nuclear facilities, and hundreds and thousands of underground fuel storage tanks; these sites undoubtedly have their own respective hazardous waste chemical problems. When so many sites contain hazardous chemicals, how does one study the health effects of the chemicals at these sites? There could be many different answers, but none would be perfect. For an area as complex and difficult as the study of chemical mixtures associated with hazardous waste disposal sites, there are no perfect approachesmore » and protocols. Human exposure to chemicals, be it environmental or occupational, is rarely, if ever, limited to a single chemical. Therefore, it is essential that we consider multiple chemical effects and interactions in our risk assessment process. Systematic toxicity testing of chemical mixtures in the environment or workplace that uses conventional toxicology methodologies is highly impractical because of the immense numbers of mixtures involved. For example, about 600,000 chemicals are being used in our society. Just considering binary chemical mixtures, this means that there could be 600,000 x 599,999/2 = 359,999,400,000 pairs of chemicals. Assuming that only one in a million of these pairs of chemicals acts synergistically or has other toxicologic interactions, there would still be 359,999 binary chemical mixtures possessing toxicologic interactions. Moreover, toxicologic interactions undoubtedly exist among chemical mixtures with three or more component chemicals; the number of possible combinations for these latter mixtures is almost infinite. These are astronomically large numbers with respect to systematic toxicity testing. 22 refs., 5 figs., 1 tab.« less

Discriminative Stimulus Effects of Binary Drug Mixtures: Studies with Cocaine, MDPV, and Caffeine

PubMed Central

Abbott, Megan; Galindo, Kayla; Rush, Elise L.; Rice, Kenner C.; France, Charles P.

2016-01-01

Illicit drug preparations often include more than one pharmacologically active compound. For example, cocaine and synthetic cathinones [e.g., 3,4-methylenedioxypyrovalerone (MDPV)] are often mixed with caffeine before sale. Caffeine is likely added to these preparations because it is inexpensive and legal; however, caffeine might also mimic or enhance some of the effects of cocaine or MDPV. In these studies, male Sprague-Dawley rats were trained to discriminate 10 mg/kg cocaine from saline, and the discriminative stimulus effects of cocaine, caffeine, and MDPV were evaluated alone and as binary mixtures (cocaine and caffeine, MDPV and caffeine, and cocaine and MDPV) at fixed-dose ratios of 3:1, 1:1, and 1:3 relative to the dose of each drug that produced 50% cocaine-appropriate responding. Dose-addition analyses were used to determine the nature of the drug-drug interactions for each mixture (e.g., additive, supra-additive, or subadditive). Although additive interactions were observed for most mixtures, supra-additive interactions were observed at the 50% effect level for the 1:1 mixture of cocaine and caffeine and at the 80% effect level for all three mixtures of cocaine and caffeine, as well as for the 3:1 and 1:3 mixtures of cocaine and MDPV. These results demonstrate that with respect to cocaine-like discriminative stimulus effects, caffeine can function as a substitute in drug preparations containing either cocaine or MDPV, with enhancements of cocaine-like effects possible under certain conditions. Further research is needed to determine whether similar interactions exist for other abuse-related or toxic effects of drug preparations, including cocaine, synthetic cathinones, and caffeine. PMID:27493274

Non-monotonic dynamics of water in its binary mixture with 1,2-dimethoxy ethane: A combined THz spectroscopic and MD simulation study.

PubMed

Das Mahanta, Debasish; Patra, Animesh; Samanta, Nirnay; Luong, Trung Quan; Mukherjee, Biswaroop; Mitra, Rajib Kumar

2016-10-28

A combined experimental (mid- and far-infrared FTIR spectroscopy and THz time domain spectroscopy (TTDS) (0.3-1.6 THz)) and molecular dynamics (MD) simulation technique are used to understand the evolution of the structure and dynamics of water in its binary mixture with 1,2-dimethoxy ethane (DME) over the entire concentration range. The cooperative hydrogen bond dynamics of water obtained from Debye relaxation of TTDS data reveals a non-monotonous behaviour in which the collective dynamics is much faster in the low X w region (where X w is the mole fraction of water in the mixture), whereas in X w ∼ 0.8 region, the dynamics gets slower than that of pure water. The concentration dependence of the reorientation times of water, calculated from the MD simulations, also captures this non-monotonous character. The MD simulation trajectories reveal presence of large amplitude angular jumps, which dominate the orientational relaxation. We rationalize the non-monotonous, concentration dependent orientational dynamics by identifying two different physical mechanisms which operate at high and low water concentration regimes.

Dirichlet Process Gaussian-mixture model: An application to localizing coalescing binary neutron stars with gravitational-wave observations

NASA Astrophysics Data System (ADS)

Del Pozzo, W.; Berry, C. P. L.; Ghosh, A.; Haines, T. S. F.; Singer, L. P.; Vecchio, A.

2018-06-01

We reconstruct posterior distributions for the position (sky area and distance) of a simulated set of binary neutron-star gravitational-waves signals observed with Advanced LIGO and Advanced Virgo. We use a Dirichlet Process Gaussian-mixture model, a fully Bayesian non-parametric method that can be used to estimate probability density functions with a flexible set of assumptions. The ability to reliably reconstruct the source position is important for multimessenger astronomy, as recently demonstrated with GW170817. We show that for detector networks comparable to the early operation of Advanced LIGO and Advanced Virgo, typical localization volumes are ˜104-105 Mpc3 corresponding to ˜102-103 potential host galaxies. The localization volume is a strong function of the network signal-to-noise ratio, scaling roughly ∝ϱnet-6. Fractional localizations improve with the addition of further detectors to the network. Our Dirichlet Process Gaussian-mixture model can be adopted for localizing events detected during future gravitational-wave observing runs, and used to facilitate prompt multimessenger follow-up.

Predicting mixture phase equilibria and critical behavior using the SAFT-VRX approach.

PubMed

Sun, Lixin; Zhao, Honggang; Kiselev, Sergei B; McCabe, Clare

2005-05-12

The SAFT-VRX equation of state combines the SAFT-VR equation with a crossover function that smoothly transforms the classical equation into a nonanalytical form close to the critical point. By a combinination of the accuracy of the SAFT-VR approach away from the critical region with the asymptotic scaling behavior seen at the critical point of real fluids, the SAFT-VRX equation can accurately describe the global fluid phase diagram. In previous work, we demonstrated that the SAFT-VRX equation very accurately describes the pvT and phase behavior of both nonassociating and associating pure fluids, with a minimum of fitting to experimental data. Here, we present a generalized SAFT-VRX equation of state for binary mixtures that is found to accurately predict the vapor-liquid equilibrium and pvT behavior of the systems studied. In particular, we examine binary mixtures of n-alkanes and carbon dioxide + n-alkanes. The SAFT-VRX equation accurately describes not only the gas-liquid critical locus for these systems but also the vapor-liquid equilibrium phase diagrams and thermal properties in single-phase regions.

Spectrophotometric methods for simultaneous determination of betamethasone valerate and fusidic acid in their binary mixture.

PubMed

Lotfy, Hayam Mahmoud; Salem, Hesham; Abdelkawy, Mohammad; Samir, Ahmed

2015-04-05

Five spectrophotometric methods were successfully developed and validated for the determination of betamethasone valerate and fusidic acid in their binary mixture. Those methods are isoabsorptive point method combined with the first derivative (ISO Point--D1) and the recently developed and well established methods namely ratio difference (RD) and constant center coupled with spectrum subtraction (CC) methods, in addition to derivative ratio (1DD) and mean centering of ratio spectra (MCR). New enrichment technique called spectrum addition technique was used instead of traditional spiking technique. The proposed spectrophotometric procedures do not require any separation steps. Accuracy, precision and linearity ranges of the proposed methods were determined and the specificity was assessed by analyzing synthetic mixtures of both drugs. They were applied to their pharmaceutical formulation and the results obtained were statistically compared to that of official methods. The statistical comparison showed that there is no significant difference between the proposed methods and the official ones regarding both accuracy and precision. Copyright © 2015 Elsevier B.V. All rights reserved.

Comparative study of novel versus conventional two-wavelength spectrophotometric methods for analysis of spectrally overlapping binary mixture.

PubMed

Lotfy, Hayam M; Hegazy, Maha A; Rezk, Mamdouh R; Omran, Yasmin Rostom

2015-09-05

Smart spectrophotometric methods have been applied and validated for the simultaneous determination of a binary mixture of chloramphenicol (CPL) and prednisolone acetate (PA) without preliminary separation. Two novel methods have been developed; the first method depends upon advanced absorbance subtraction (AAS), while the other method relies on advanced amplitude modulation (AAM); in addition to the well established dual wavelength (DW), ratio difference (RD) and constant center coupled with spectrum subtraction (CC-SS) methods. Accuracy, precision and linearity ranges of these methods were determined. Moreover, selectivity was assessed by analyzing synthetic mixtures of both drugs. The proposed methods were successfully applied to the assay of drugs in their pharmaceutical formulations. No interference was observed from common additives and the validity of the methods was tested. The obtained results have been statistically compared to that of official spectrophotometric methods to give a conclusion that there is no significant difference between the proposed methods and the official ones with respect to accuracy and precision. Copyright © 2015 Elsevier B.V. All rights reserved.

Population annealing simulations of a binary hard-sphere mixture

NASA Astrophysics Data System (ADS)

Callaham, Jared; Machta, Jonathan

2017-06-01

Population annealing is a sequential Monte Carlo scheme well suited to simulating equilibrium states of systems with rough free energy landscapes. Here we use population annealing to study a binary mixture of hard spheres. Population annealing is a parallel version of simulated annealing with an extra resampling step that ensures that a population of replicas of the system represents the equilibrium ensemble at every packing fraction in an annealing schedule. The algorithm and its equilibration properties are described, and results are presented for a glass-forming fluid composed of a 50/50 mixture of hard spheres with diameter ratio of 1.4:1. For this system, we obtain precise results for the equation of state in the glassy regime up to packing fractions φ ≈0.60 and study deviations from the Boublik-Mansoori-Carnahan-Starling-Leland equation of state. For higher packing fractions, the algorithm falls out of equilibrium and a free volume fit predicts jamming at packing fraction φ ≈0.667 . We conclude that population annealing is an effective tool for studying equilibrium glassy fluids and the jamming transition.

Linear regression analysis and its application to multivariate chromatographic calibration for the quantitative analysis of two-component mixtures.

PubMed

Dinç, Erdal; Ozdemir, Abdil

2005-01-01

Multivariate chromatographic calibration technique was developed for the quantitative analysis of binary mixtures enalapril maleate (EA) and hydrochlorothiazide (HCT) in tablets in the presence of losartan potassium (LST). The mathematical algorithm of multivariate chromatographic calibration technique is based on the use of the linear regression equations constructed using relationship between concentration and peak area at the five-wavelength set. The algorithm of this mathematical calibration model having a simple mathematical content was briefly described. This approach is a powerful mathematical tool for an optimum chromatographic multivariate calibration and elimination of fluctuations coming from instrumental and experimental conditions. This multivariate chromatographic calibration contains reduction of multivariate linear regression functions to univariate data set. The validation of model was carried out by analyzing various synthetic binary mixtures and using the standard addition technique. Developed calibration technique was applied to the analysis of the real pharmaceutical tablets containing EA and HCT. The obtained results were compared with those obtained by classical HPLC method. It was observed that the proposed multivariate chromatographic calibration gives better results than classical HPLC.

A menu-driven software package of Bayesian nonparametric (and parametric) mixed models for regression analysis and density estimation.

PubMed

Karabatsos, George

2017-02-01

Most of applied statistics involves regression analysis of data. In practice, it is important to specify a regression model that has minimal assumptions which are not violated by data, to ensure that statistical inferences from the model are informative and not misleading. This paper presents a stand-alone and menu-driven software package, Bayesian Regression: Nonparametric and Parametric Models, constructed from MATLAB Compiler. Currently, this package gives the user a choice from 83 Bayesian models for data analysis. They include 47 Bayesian nonparametric (BNP) infinite-mixture regression models; 5 BNP infinite-mixture models for density estimation; and 31 normal random effects models (HLMs), including normal linear models. Each of the 78 regression models handles either a continuous, binary, or ordinal dependent variable, and can handle multi-level (grouped) data. All 83 Bayesian models can handle the analysis of weighted observations (e.g., for meta-analysis), and the analysis of left-censored, right-censored, and/or interval-censored data. Each BNP infinite-mixture model has a mixture distribution assigned one of various BNP prior distributions, including priors defined by either the Dirichlet process, Pitman-Yor process (including the normalized stable process), beta (two-parameter) process, normalized inverse-Gaussian process, geometric weights prior, dependent Dirichlet process, or the dependent infinite-probits prior. The software user can mouse-click to select a Bayesian model and perform data analysis via Markov chain Monte Carlo (MCMC) sampling. After the sampling completes, the software automatically opens text output that reports MCMC-based estimates of the model's posterior distribution and model predictive fit to the data. Additional text and/or graphical output can be generated by mouse-clicking other menu options. This includes output of MCMC convergence analyses, and estimates of the model's posterior predictive distribution, for selected functionals and values of covariates. The software is illustrated through the BNP regression analysis of real data.

Selective Adsorption and Selective Transport Diffusion of CO2-CH4 Binary Mixture in Coal Ultramicropores.

PubMed

Zhao, Yongliang; Feng, Yanhui; Zhang, Xinxin

2016-09-06

The adsorption and diffusion of the CO2-CH4 mixture in coal and the underlying mechanisms significantly affect the design and operation of any CO2-enhanced coal-bed methane recovery (CO2-ECBM) project. In this study, bituminous coal was fabricated based on the Wiser molecular model and its ultramicroporous parameters were evaluated; molecular simulations were established through Grand Canonical Monte Carlo (GCMC) and Molecular Dynamic (MD) methods to study the effects of temperature, pressure, and species bulk mole fraction on the adsorption isotherms, adsorption selectivity, three distinct diffusion coefficients, and diffusivity selectivity of the binary mixture in the coal ultramicropores. It turns out that the absolute adsorption amount of each species in the mixture decreases as temperature increases, but increases as its own bulk mole fraction increases. The self-, corrected, and transport diffusion coefficients of pure CO2 and pure CH4 all increase as temperature or/and their own bulk mole fractions increase. Compared to CH4, the adsorption and diffusion of CO2 are preferential in the coal ultramicropores. Adsorption selectivity and diffusivity selectivity were simultaneously employed to reveal that the optimal injection depth for CO2-ECBM is 800-1000 m at 308-323 K temperature and 8.0-10.0 MPa.

Penetration-enhancement underlies synergy of plant essential oil terpenoids as insecticides in the cabbage looper, Trichoplusia ni

PubMed Central

Tak, Jun-Hyung; Isman, Murray B.

2017-01-01

Many plant essential oils and their terpenoid constituents possess bioactivities including insecticidal activity, and they sometimes act synergistically when mixed. Although several hypotheses for this have been proposed, the underlying mechanism has not been fully elucidated thus far. In the present study, we report that in larvae of the cabbage looper, Trichoplusia ni, most synergistic or antagonistic insecticidal activities among mixtures of plant essential oil constituents are pharmacokinetic effects, owing to changes in solubility as well as spreadability on a wax layer. Among the major constituents of rosemary (Rosmarinus officinalis) oil, in vitro analysis revealed up to a 19-fold increase in penetration of camphor in a binary mixture with 1,8-cineole through the larval integument, suggesting increased penetration as the major mechanism for synergy. A total of 138 synergistic or antagonistic interactions among 39 compounds were identified in binary mixtures via topical application, and these were highly correlated to changes in surface tension as measured by contact angle of the mixtures on a beeswax layer. Among compounds tested, trans-anethole alone showed evidence of internal synergy, whereas most of remaining synergistic or antagonistic combinations among the three most active compounds were identified as penetration-related interactions, confirmed via a divided-application bioassay. PMID:28181580

Interfacial behavior of Myristic acid in mixtures with DMPC and Cholesterol

NASA Astrophysics Data System (ADS)

Khattari, Z.; Sayyed, M. I.; Qashou, S. I.; Fasfous, I.; Al-Abdullah, T.; Maghrabi, M.

2017-06-01

Binary mixture monolayers of Myristic acid (MA) with the same length of saturated acyl chain lipid viz 1,2-myristoyl-sn-glycero-3-phosphocholine (DMPC) and Cholesterol (Chol), were investigated under different experimental conditions using Langmuir monolayers (LMs). The interfacial pressure-area (π-A) isotherms, excess molecular area, excess free energy and fluorescence microscopy (FM) images were recorded at the air/water interface. Monolayers of both systems (e.g. MA/DMPC, MA/Chol) reach the closest acyl hydrophobic chain packing in the range 0.20 < xMA < 0.70. Thermodynamic analysis indicates miscibility of the binary mixtures when spread at the air/water interface with negative deviation from the ideal behavior. Morphological features of MA/DMPC systems were found to depend strongly on MA mole fraction and pressures by showing two extreme minima in Gibbs free energy of mixing, while MA/Chol systems showed only an effective condensing effect at xMA = 0.90. In the whole range of compositions studied here, the liquid-expanded (LE) to liquid-condensed (LC) phase transition occurs at increasing xAM as it accomplished by a huge increase in the inverse compressibility modulus. FM observations confirmed the phase-transition and condensing effects of both mixture monolayers as evidenced by Gibbs free energy of mixing in a limited range of compositions.

Penetration-enhancement underlies synergy of plant essential oil terpenoids as insecticides in the cabbage looper, Trichoplusia ni

NASA Astrophysics Data System (ADS)

Tak, Jun-Hyung; Isman, Murray B.

2017-02-01

Many plant essential oils and their terpenoid constituents possess bioactivities including insecticidal activity, and they sometimes act synergistically when mixed. Although several hypotheses for this have been proposed, the underlying mechanism has not been fully elucidated thus far. In the present study, we report that in larvae of the cabbage looper, Trichoplusia ni, most synergistic or antagonistic insecticidal activities among mixtures of plant essential oil constituents are pharmacokinetic effects, owing to changes in solubility as well as spreadability on a wax layer. Among the major constituents of rosemary (Rosmarinus officinalis) oil, in vitro analysis revealed up to a 19-fold increase in penetration of camphor in a binary mixture with 1,8-cineole through the larval integument, suggesting increased penetration as the major mechanism for synergy. A total of 138 synergistic or antagonistic interactions among 39 compounds were identified in binary mixtures via topical application, and these were highly correlated to changes in surface tension as measured by contact angle of the mixtures on a beeswax layer. Among compounds tested, trans-anethole alone showed evidence of internal synergy, whereas most of remaining synergistic or antagonistic combinations among the three most active compounds were identified as penetration-related interactions, confirmed via a divided-application bioassay.

Shear viscosity for a heated granular binary mixture at low density.

PubMed

Montanero, José María; Garzó, Vicente

2003-02-01

The shear viscosity for a heated granular binary mixture of smooth hard spheres at low density is analyzed. The mixture is heated by the action of an external driving force (Gaussian thermostat) that exactly compensates for cooling effects associated with the dissipation of collisions. The study is made from the Boltzmann kinetic theory, which is solved by using two complementary approaches. First, a normal solution of the Boltzmann equation via the Chapman-Enskog method is obtained up to first order in the spatial gradients. The mass, heat, and momentum fluxes are determined and the corresponding transport coefficients identified. As in the free cooling case [V. Garzó and J. W. Dufty, Phys. Fluids 14, 1476 (2002)], practical evaluation requires a Sonine polynomial approximation, and here it is mainly illustrated in the case of the shear viscosity. Second, to check the accuracy of the Chapman-Enskog results, the Boltzmann equation is numerically solved by means of the direct simulation Monte Carlo method. The simulation is performed for a system under uniform shear flow, using the Gaussian thermostat to control inelastic cooling. The comparison shows an excellent agreement between theory and simulation over a wide range of values of the restitution coefficients and the parameters of the mixture (masses, concentrations, and sizes).

A generalized theory of chromatography and multistep liquid extraction

NASA Astrophysics Data System (ADS)

Chizhkov, V. P.; Boitsov, V. N.

2017-03-01

A generalized theory of chromatography and multistep liquid extraction is developed. The principles of highly efficient processes for fine preparative separation of binary mixture components on a fixed sorbent layer are discussed.

Structure formation in binary mixtures of lipids and detergents: self-assembly and vesicle division.

PubMed

Noguchi, Hiroshi

2013-01-14

Self-assembly dynamics in binary surfactant mixtures and structure changes of lipid vesicles induced by detergent solution are studied using coarse-grained molecular simulations. Disk-shaped micelles, the bicelles, are stabilized by detergents surrounding the rim of a bilayer disk of lipids. The self-assembled bicelles are considerably smaller than bicelles formed from vesicle rupture, and their size is determined by the concentrations of lipids and detergents and the interactions between the two species. The detergent-adsorption induces spontaneous curvature of the vesicle bilayer and results in vesicle division into two vesicles or vesicle rupture into worm-like micelles. The division occurs mainly via the inverse pathway of the modified stalk model. For large spontaneous curvature of the monolayers of the detergents, a pore is often opened, thereby leading to vesicle division or worm-like micelle formation.

Carbon Isotopic Compositions in Carbon Dioxide Measured By Micro-Laser Raman Spectroscopy

NASA Astrophysics Data System (ADS)

Li, J.-J.; Li, R.-X.; Dong, H.; Wang, Zh.-H.; Zhao, B.-S.; Wang, N.; Cheng, J.-H.

2017-05-01

We have prepared a series of 12CO2/13CO2 binary mixtures as standard samples at room temperature. Using microlaser Raman spectroscopy, it was found that the relationship between the 12CO2 mole fractions and the peak area ratios of 12CO2/13CO2 in the Raman spectra of CO2 binary mixtures showed a polynomial correlation. The establishment of the experimental working curve paves the way for estimating the mole fractions of each individual fluid inclusion and determining 13C/12C and δ13C u sing micro-Raman spectroscopy. The Raman spectra of 12CO2 and 13CO2 showed a characteristic peak at 1348 cm-1 with an argon laser at 785 nm, which is perhaps due to the formation of dimers.

Fluids in porous media. IV. Quench effect on chemical potential.

PubMed

Qiao, C Z; Zhao, S L; Liu, H L; Dong, W

2017-06-21

It appears to be a common sense to measure the crowdedness of a fluid system by the densities of the species constituting it. In the present work, we show that this ceases to be valid for confined fluids under some conditions. A quite thorough investigation is made for a hard sphere (HS) fluid adsorbed in a hard sphere matrix (a quench-annealed system) and its corresponding equilibrium binary mixture. When fluid particles are larger than matrix particles, the quench-annealed system can appear much more crowded than its corresponding equilibrium binary mixture, i.e., having a much higher fluid chemical potential, even when the density of each species is strictly the same in both systems, respectively. We believe that the insight gained from this study should be useful for the design of functionalized porous materials.

Crystallisation via novel 3D nanotemplates as a tool for protein purification and bio-separation

NASA Astrophysics Data System (ADS)

Shah, Umang V.; Jahn, Niklas H.; Huang, Shanshan; Yang, Zhongqiang; Williams, Daryl R.; Heng, Jerry Y. Y.

2017-07-01

This study reports an experimental validation of the surface preferential nucleation of proteins on the basis of a relationship between nucleant pore diameter and protein hydrodynamic diameter. The validated correlation was employed for the selection of nucleant pore diameter to crystallise a target protein from binary, equivolume protein mixture. We report proof-of-concept preliminary experimental evidence for the rational approach for crystallisation of a target protein from a binary protein mixture on the surface of 3D nanotemplates with controlled surface porosity and narrow pore-size distribution selected on the basis of a relationship between the nucleant pore diameter and protein hydrodynamic diameter. The outcome of this study opens up an exciting opportunity for exploring protein crystallisation as a potential route for protein purification and bio-separation in both technical and pharmaceutical applications.

Thermodynamic properties of gaseous fluorocarbons and isentropic equilibrium expansions of two binary mixtures of fluorocarbons and argon

NASA Technical Reports Server (NTRS)

Talcott, N. A., Jr.

1977-01-01

Equations and computer code are given for the thermodynamic properties of gaseous fluorocarbons in chemical equilibrium. In addition, isentropic equilibrium expansions of two binary mixtures of fluorocarbons and argon are included. The computer code calculates the equilibrium thermodynamic properties and, in some cases, the transport properties for the following fluorocarbons: CCl2F, CCl2F2, CBrF3, CF4, CHCl2F, CHF3, CCL2F-CCl2F, CCLF2-CClF2, CF3-CF3, and C4F8. Equilibrium thermodynamic properties are tabulated for six of the fluorocarbons(CCl3F, CCL2F2, CBrF3, CF4, CF3-CF3, and C4F8) and pressure-enthalpy diagrams are presented for CBrF3.

Estimated heats of fusion of fluoride salt mixtures suitable for thermal energy storage applications

NASA Technical Reports Server (NTRS)

Misra, A. K.; Whittenberger, J. D.

1986-01-01

The heats of fusion of several fluoride salt mixtures with melting points greater than 973 K were estimated from a coupled analysis of the available thermodynamic data and phase diagrams. Simple binary eutectic systems with and without terminal solid solutions, binary eutectics with congruent melting intermediate phases, and ternary eutectic systems were considered. Several combinations of salts were identified, most notable the eutectics LiF-22CaF2 and NaF-60MgF2 which melt at 1039 and 1273 K respectively which posses relatively high heats of fusion/gm (greater than 0.7 kJ/g). Such systems would seemingly be ideal candidates for the light weight, high energy storage media required by the thermal energy storage unit in advanced solar dynamic power systems envisioned for the future space missions.

Effect of clay content and mineralogy on frictional sliding behavior of simulated gouges: binary and ternary mixtures of quartz, illite, and montmorillonite

USGS Publications Warehouse

Tembe, Sheryl; Lockner, David A.; Wong, Teng-Fong

2010-01-01

We investigated the frictional sliding behavior of simulated quartz-clay gouges under stress conditions relevant to seismogenic depths. Conventional triaxial compression tests were conducted at 40 MPa effective normal stress on saturated saw cut samples containing binary and ternary mixtures of quartz, montmorillonite, and illite. In all cases, frictional strengths of mixtures fall between the end-members of pure quartz (strongest) and clay (weakest). The overall trend was a decrease in strength with increasing clay content. In the illite/quartz mixture the trend was nearly linear, while in the montmorillonite mixtures a sigmoidal trend with three strength regimes was noted. Microstructural observations were performed on the deformed samples to characterize the geometric attributes of shear localization within the gouge layers. Two micromechanical models were used to analyze the critical clay fractions for the two-regime transitions on the basis of clay porosity and packing of the quartz grains. The transition from regime 1 (high strength) to 2 (intermediate strength) is associated with the shift from a stress-supporting framework of quartz grains to a clay matrix embedded with disperse quartz grains, manifested by the development of P-foliation and reduction in Riedel shear angle. The transition from regime 2 (intermediate strength) to 3 (low strength) is attributed to the development of shear localization in the clay matrix, occurring only when the neighboring layers of quartz grains are separated by a critical clay thickness. Our mixture data relating strength degradation to clay content agree well with strengths of natural shear zone materials obtained from scientific deep drilling projects.

An experimental evaluation of two nonazeotropic refrigerant mixtures in a water-to-water breadboard heat pump

NASA Astrophysics Data System (ADS)

Kauffeld, Michael; Mulroy, William; McLinden, Mark; Didion, David

1990-02-01

As part of the Department of Energy/Oak Ridge National Laboratory Building Equipment Research program, the National Institute of Standards and Technology constructed an experimental, easily reconfigurable, water-to-water, breadboard heat pump apparatus in order to compare pure R22 to nonazeotropic refrigerant mixtures. Performance of the heat pump charged with a range of compositions of the binary mixtures R22/RI14 and R13/R12 were compared to R22. The advantage claimed for mixtures in this application is improved thermodynamic efficiency as a result of gliding refrigerant temperatures in the evaporator and condenser in low lift, high glide applications typical of air conditioning.

Thermodynamic behavior of the binaries 1-butylpyridinium tetrafluoroborate with water and alkanols: their interpretation using 1H NMR spectroscopy and quantum-chemistry calculations.

PubMed

Vreekamp, Remko; Castellano, Desire; Palomar, José; Ortega, Juan; Espiau, Fernando; Fernández, Luís; Penco, Eduvigis

2011-07-14

Here we present experimental data of different properties for a set of binary mixtures composed of water or alkanols (methanol to butanol) with an ionic liquid (IL), butylpyridinium tetrafluoroborate [bpy][BF(4)]. Solubility data (x(IL),T) are presented for each of the mixtures, including water, which is found to have a small interval of compositions in IL, x(IL), with immiscibility. In each case, the upper critical solubility temperature (UCST) is determined and a correlation was observed between the UCST and the nature of the compounds in the mixtures. Miscibility curves establish the composition and temperature intervals where thermodynamic properties of the mixtures, such as enthalpies H(m)(E) and volumes V(m)(E), can be determined. Hence, at 298.15 and 318.15 K these can only be found with the first four alkanols. All mixing properties are correlated with a suitable equation ξ (x(IL),T,Y(m)(E) = 0. An analysis on the influence of the temperature in the properties is shown, likewise a comparison between the results obtained here and those of analogous mixtures, discussing the position of the -CH(3) group in the pyridinic ring. The (1)H NMR spectra are determined to analyze the molecular interactions present, especially those due to hydrogen bonds. Additional information about the molecular interactions and their influence on the mixing properties is obtained by quantum chemistry calculations. © 2011 American Chemical Society

Effects of Nickel, Chlorpyrifos and Their Mixture on the Dictyostelium discoideum Proteome

PubMed Central

Boatti, Lara; Robotti, Elisa; Marengo, Emilio; Viarengo, Aldo; Marsano, Francesco

2012-01-01

Mixtures of chemicals can have additive, synergistic or antagonistic interactions. We investigated the effects of the exposure to nickel, the organophosphate insecticide chlorpyrifos at effect concentrations (EC) of 25% and 50% and their binary mixture (Ec25 + EC25) on Dictyostelium discoideum amoebae based on lysosomal membrane stability (LMS). We treated D. discoideum with these compounds under controlled laboratory conditions and evaluated the changes in protein levels using a two-dimensional gel electrophoresis (2DE) proteomic approach. Nickel treatment at EC25 induced changes in 14 protein spots, 12 of which were down-regulated. Treatment with nickel at EC50 resulted in changes in 15 spots, 10 of which were down-regulated. Treatment with chlorpyrifos at EC25 induced changes in six spots, all of which were down-regulated; treatment with chlorpyrifos at EC50 induced changes in 13 spots, five of which were down-regulated. The mixture corresponding to EC25 of each compound induced changes in 19 spots, 13 of which were down-regulated. The data together reveal that a different protein expression signature exists for each treatment, and that only a few proteins are modulated in multiple different treatments. For a simple binary mixture, the proteomic response does not allow for the identification of each toxicant. The protein spots that showed significant differences were identified by mass spectrometry, which revealed modulations of proteins involved in metal detoxification, stress adaptation, the oxidative stress response and other cellular processes. PMID:23443088

Rheological Analysis of Binary Eutectic Mixture of Sodium and Potassium Nitrate and the Effect of Low Concentration CuO Nanoparticle Addition to Its Viscosity.

PubMed

Lasfargues, Mathieu; Cao, Hui; Geng, Qiao; Ding, Yulong

2015-08-11

This paper is focused on the characterisation and demonstration of Newtonian behaviour of salt at both high and low shear rate for sodium and potassium nitrate eutectic mixture (60/40) ranging from 250 °C to 500 °C. Analysis of published and experimental data was carried out to correlate all the numbers into one meaningful 4th order polynomial equation. Addition of a low amount of copper oxide nanoparticles to the mixture increased viscosity of 5.0%-18.0% compared to the latter equation.

Self-Diffusion and Heteroassociation in an Acetone-Chloroform Mixture at 298 K

NASA Astrophysics Data System (ADS)

Golubev, V. A.; Gurina, D. L.; Kumeev, R. S.

2018-01-01

The self-diffusion coefficients of acetone and chloroform in a binary acetone-chloroform mixture at 298 K are determined via pulsed field gradient NMR spectroscopy. It is estimated that the hydrodynamic radii of the mixture's components, calculated using the Stokes-Einstein equation, grow as the concentrations of the components fall. It is shown that such behavior of hydrodynamic radii is due to acetone-chloroform heteroassociation. The hydrodynamic radii of monomers and heteroassociates in a 1: 1 ratio are determined along with the constant of heteroassociation, using the proposed model of an associated solution.

Refractivity of Molten Nitrates and Chlorides: Binary Mixtures Containing Cesium Ions

NASA Astrophysics Data System (ADS)

Uchiyama, Yohji; Karawacki, Ernest

1981-05-01

By using an interferometric technique, the refractive index of some molten salt mixtures containing Cs+ ions was measured with high accuracy: (Li-Cs)NO3, (Na-Cs)NO3, (Ag-Cs)NO3, (Li-Cs)Cl, and also pure RbCl. The isotherms of molar refractivity show a small negative deviation from additivity in the (Li-Cs)NO3 and (Li-Cs)Cl systems and a positive deviation in the (Ag-Cs)NO3 mixture. A tentative attempt was made to relate the excess molar refractivities with the absorption bands of the ions.

Light scattering in gas mixtures - Evidence of fast and slow sound modes

NASA Astrophysics Data System (ADS)

Clouter, M. J.; Luo, H.; Kiefte, H.; Zollweg, J. A.

1990-02-01

Campa and Cohen (1989) have predicted that dilute, binary mixtures of gases with disparate masses should exhibit a (fast) sound mode whose velocity is considerably greater than expected on the basis of conventional hydrodynamic theory, and which should be observable via light-scattering experiments. Effects that are consistent with this prediction were observed in the Brillouin spectra of the H2 + Ar system, but were not detected for the case of CH4 + SF6. Results for the SF6 + H2 mixture demonstrate the existence of an analogous slow-mode contribution to the spectrum.

Solvent effects on infrared spectra of progesterone in CHCl 3/ cyclo-C 6H 12 binary solvent systems

NASA Astrophysics Data System (ADS)

Liu, Qing; Wang, Xiao-yan; Zhang, Hui

2007-01-01

The infrared spectroscopy studies of the C 3 and C 20 carbonyl stretching vibrations ( υ(C dbnd O)) of progesterone in CHCl 3/ cyclo-C 6H 12 binary solvent systems were undertaken to investigate the solute-solvent interactions. With the mole fraction of CHC1 3 in the binary solvent mixtures increase, three types of C 3 and C 20 carbonyl stretching vibration band of progesterone are observed, respectively. The assignments of υ(C dbnd O) of progesterone are discussed in detail. In the CHCl 3-rich binary solvent systems or pure CHCl 3 solvent, two kinds of solute-solvent hydrogen bonding interactions coexist for C 20 C dbnd O. Comparisons are drawn for the solvent sensitivities of υ(C dbnd O) for acetophenone and 5α-androstan-3,17-dione, respectively.

An exact solution for the solidification of a liquid slab of binary mixture

NASA Technical Reports Server (NTRS)

Antar, B. N.; Collins, F. G.; Aumalia, A. E.

1986-01-01

The time dependent temperature and concentration profiles of a one dimensional finite slab of a binary liquid alloy is investigated during solidification. The governing equations are reduced to a set of coupled, nonlinear initial value problems using the method outlined by Meyer. Two methods will be used to solve these equations. The first method uses a Runge-Kutta-Fehlberg integrator to solve the equations numerically. The second method comprises of finding closed form solutions of the equations.

Stationary and oscillatory convection of binary fluids in a porous medium.

PubMed

Augustin, M; Umla, R; Huke, B; Lücke, M

2010-11-01

We investigate numerically stationary convection and traveling wave structures of binary fluid mixtures with negative separation ratio in the Rayleigh-Bénard system filled with a porous medium. The bifurcation behavior of these roll structures is elucidated as well as the properties of the velocity, temperature, and concentration fields. Moreover, we discuss lateral averaged currents of temperature and concentration. Finally, we investigate the influence of the Lewis number, of the separation ratio, and of the normalized porosity on the bifurcation branches.

Phase equilibria of CFC alternative refrigerant mixtures: Binary systems of isobutane + 1,1,1,2-tetrafluoroethane, + 1,1-difluoroethane, and + difluoromethane

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lim, J.S.; Park, J.Y.; Lee, B.G.

1999-12-01

Isothermal vapor-liquid equilibria were measured in the binary systems 1,1,1,2-tetrafluoroethane + isobutane at 303.2 and 323.2 K, 1,1-difluoroethane + isobutane at 303.2, 313.2, 323.2, and 333.2 K, and difluoromethane + isobutane at 301.8 and 321.8 K in a circulation-type equilibrium apparatus. The experimental data were well correlated with the Peng-Robinson equation of state using the Wong and Sandler mixing rules.

Isothermal vapor-liquid equilibria for the systems 1-chloro-1,1-difluoroethane + hydrogen fluoride, 1,1-dichloro-1-fluoroethane + hydrogen fluoride, and chlorodifluoromethane + hydrogen fluoride

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kang, Y.W.; Lee, Y.Y.

1997-03-01

Isothermal vapor-liquid equilibria for the three binary systems (1-chloro-1,1-difluoroethane + hydrogen fluoride, 1,1-dichloro-1-fluoroethane + hydrogen fluoride, and chlorodifluoromethane + hydrogen fluoride) have been measured. The experimental data for the binary systems are correlated with the NRTL equation with the vapor-phase association model for the mixtures containing hydrogen fluoride, and the relevant parameters are presented. All of the systems form minimum boiling heterogeneous azeotropes.

A compressibility based model for predicting the tensile strength of directly compressed pharmaceutical powder mixtures.

PubMed

Reynolds, Gavin K; Campbell, Jacqueline I; Roberts, Ron J

2017-10-05

A new model to predict the compressibility and compactability of mixtures of pharmaceutical powders has been developed. The key aspect of the model is consideration of the volumetric occupancy of each powder under an applied compaction pressure and the respective contribution it then makes to the mixture properties. The compressibility and compactability of three pharmaceutical powders: microcrystalline cellulose, mannitol and anhydrous dicalcium phosphate have been characterised. Binary and ternary mixtures of these excipients have been tested and used to demonstrate the predictive capability of the model. Furthermore, the model is shown to be uniquely able to capture a broad range of mixture behaviours, including neutral, negative and positive deviations, illustrating its utility for formulation design. Copyright © 2017 Elsevier B.V. All rights reserved.

Utilizing Chemo-mechanically Functionalized Oscillating Fins to ``Catch and Release'' Nanoparticles in Binary Flow

NASA Astrophysics Data System (ADS)

Liu, Ya; Kuksenok, Olga; Bhattacharya, Amitabh; Ma, Yongting; He, Ximin; Aizenberg4, Joanna; Balazs, Anna

2014-03-01

In biomimetics, designing an effective ``catch and release'' device for the selective removal of target species from the surrounding solution is critical for developing autonomous sensors and sorters. Using computer simulations, we model an array of oscillating fins that are tethered on the floor of a microchannel and immersed in a mixture of binary fluid stream and binary nanoparticles. During the oscillation, the fins with the specific chemical wetting reach the upper fluid when they are upright and are entirely immersed within the lower stream when they are tilted. We introduce specific interaction between the fins and particulates in the solution and determine conditions where the oscillating fins can selectively ?catch? target nanoparticles within the upper fluid stream and then release these particles into the lower stream. We isolate the effects of wetting contact angle between fins and fluid and the mode of fins' oscillations that lead to the efficient extraction of target species from the upper stream and their placement into the lower fluid. These studies provide fundamental insights into the system's complex dynamics and mechanism for detection, separation, and purification of multi-component mixtures.

Nonergodicity in binary alloys

NASA Astrophysics Data System (ADS)

Son, Leonid; Sidorov, Valery; Popel, Pjotr; Shulgin, Dmitry

2015-09-01

For binary liquids with limited miscibility of the components, we provide the corrections to the equation of state which arise from the nonergogic diffusivity. It is shown that these corrections result in lowering of critical miscibility point. In some cases, it may result in a bifurcation of miscibility curve: the mixtures near 50% concentration which are homogeneous at the microscopic level, occur to be too stable to provide a quasi - eutectic triple point. These features provide a new look on the phase diagrams of some binary systems. In present work, we discuss Ga-Pb, Fe-Cu, and Cu-Zr alloys. Our investigation corresponds their complex behavior in liquid state to the shapes of their phase diagrams.

Metal biosorption equilibria in a ternary system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chong, K.H.; Volesky, B.

Equilibrium metal uptake performance of a biosorbent prepared from Ascophyllum nodosum seaweed biomass was studied using aqueous solutions containing copper, cadmium, and zinc ions in binary and ternary mixtures. Triangular equilibrium diagrams can graphically represent all the ternary equilibrium sorption data. Application of the multicomponent Langmuir model to describe the three-metal system revealed its nonideal characteristics, whereby the value of apparent dissociation constants for the respective metals differed for each system. This restricted the prediction of the ternary equilibria from the binary systems. However, some predictions of the ternary system behavior from the model were consistent with experimental data andmore » with conclusions postulated from the three possible binary subsystems.« less

Refractive index of liquid mixtures: theory and experiment.

PubMed

Reis, João Carlos R; Lampreia, Isabel M S; Santos, Angela F S; Moita, Maria Luísa C J; Douhéret, Gérard

2010-12-03

An innovative approach is presented to interpret the refractive index of binary liquid mixtures. The concept of refractive index "before mixing" is introduced and shown to be given by the volume-fraction mixing rule of the pure-component refractive indices (Arago-Biot formula). The refractive index of thermodynamically ideal liquid mixtures is demonstrated to be given by the volume-fraction mixing rule of the pure-component squared refractive indices (Newton formula). This theoretical formulation entails a positive change of refractive index upon ideal mixing, which is interpreted in terms of dissimilar London dispersion forces centred in the dissimilar molecules making up the mixture. For real liquid mixtures, the refractive index of mixing and the excess refractive index are introduced in a thermodynamic manner. Examples of mixtures are cited for which excess refractive indices and excess molar volumes show all of the four possible sign combinations, a fact that jeopardises the finding of a general equation linking these two excess properties. Refractive indices of 69 mixtures of water with the amphiphile (R,S)-1-propoxypropan-2-ol are reported at five temperatures in the range 283-303 K. The ideal and real refractive properties of this binary system are discussed. Pear-shaped plots of excess refractive indices against excess molar volumes show that extreme positive values of excess refractive index occur at a substantially lower mole fraction of the amphiphile than extreme negative values of excess molar volume. Analysis of these plots provides insights into the mixing schemes that occur in different composition segments. A nearly linear variation is found when Balankina's ratios between excess and ideal values of refractive indices are plotted against ratios between excess and ideal values of molar volumes. It is concluded that, when coupled with volumetric properties, the new thermodynamic functions defined for the analysis of refractive indices of liquid mixtures give important complementary information on the mixing process over the whole composition range.

Thermodiffusion phenomena

NASA Astrophysics Data System (ADS)

Costesèque, Pierre; Mojtabi, Abdelkader; Platten, Jean Karl

2011-05-01

The aim of this article is to present briefly a summary of the state of art in theoretical, experimental and numerical approaches in thermodiffusion. The concepts and equations giving the mass flux of constituents in binary, ternary and multicomponent mixtures are presented.

Enhanced Condensation Heat Transfer

NASA Astrophysics Data System (ADS)

Rose, John Winston

The paper gives some personal observations on various aspects of enhanced condensation heat transfer. The topics discussed are external condensation (horizontal low-finned tubes and wire-wrapped tubes), internal condensation (microfin tubes and microchannels) and Marangoni condensation of binary mixtures.

In situ production of titanium dioxide nanoparticles in molten salt phase for thermal energy storage and heat-transfer fluid applications

NASA Astrophysics Data System (ADS)

Lasfargues, Mathieu; Bell, Andrew; Ding, Yulong

2016-06-01

In this study, TiO2 nanoparticles (average particle size 16 nm) were successfully produced in molten salt phase and were showed to significantly enhance the specific heat capacity of a binary eutectic mixture of sodium and potassium nitrate (60/40) by 5.4 % at 390 °C and 7.5 % at 445 °C for 3.0 wt% of precursors used. The objective of this research was to develop a cost-effective alternate method of production which is potentially scalable, as current techniques utilized are not economically viable for large quantities. Enhancing the specific heat capacity of molten salt would promote more competitive pricing for electricity production by concentrating solar power plant. Here, a simple precursor (TiOSO4) was added to a binary eutectic mixture of potassium and sodium nitrate, heated to 450 °C, and cooled to witness the production of nanoparticles.

Mixing, diffusion, and percolation in binary supported membranes containing mixtures of lipids and amphiphilic block copolymers.

PubMed

Gettel, Douglas L; Sanborn, Jeremy; Patel, Mira A; de Hoog, Hans-Peter; Liedberg, Bo; Nallani, Madhavan; Parikh, Atul N

2014-07-23

Substrate-mediated fusion of small polymersomes, derived from mixtures of lipids and amphiphilic block copolymers, produces hybrid, supported planar bilayers at hydrophilic surfaces, monolayers at hydrophobic surfaces, and binary monolayer/bilayer patterns at amphiphilic surfaces, directly responding to local measures of (and variations in) surface free energy. Despite the large thickness mismatch in their hydrophobic cores, the hybrid membranes do not exhibit microscopic phase separation, reflecting irreversible adsorption and limited lateral reorganization of the polymer component. With increasing fluid-phase lipid fraction, these hybrid, supported membranes undergo a fluidity transition, producing a fully percolating fluid lipid phase beyond a critical area fraction, which matches the percolation threshold for the immobile point obstacles. This then suggests that polymer-lipid hybrid membranes might be useful models for studying obstructed diffusion, such as occurs in lipid membranes containing proteins.

Computation of thermodynamic and transport properties to predict thermophoretic effects in an argon-krypton mixture

NASA Astrophysics Data System (ADS)

Miller, Nicholas A. T.; Daivis, Peter J.; Snook, Ian K.; Todd, B. D.

2013-10-01

Thermophoresis is the movement of molecules caused by a temperature gradient. Here we report the results of a study of thermophoresis using non-equilibrium molecular dynamics simulations of a confined argon-krypton fluid subject to two different temperatures at thermostated walls. The resulting temperature profile between the walls is used along with the Soret coefficient to predict the concentration profile that develops across the channel. We obtain the Soret coefficient by calculating the mutual diffusion and thermal diffusion coefficients. We report an appropriate method for calculating the transport coefficients for binary systems, using the Green-Kubo integrals and radial distribution functions obtained from equilibrium molecular dynamics simulations of the bulk fluid. Our method has the unique advantage of separating the mutual diffusion and thermal diffusion coefficients, and calculating the sign and magnitude of their individual contributions to thermophoresis in binary mixtures.

Dynamics and universal scaling law in geometrically-controlled sessile drop evaporation

PubMed Central

Sáenz, P. J.; Wray, A. W.; Che, Z.; Matar, O. K.; Valluri, P.; Kim, J.; Sefiane, K.

2017-01-01

The evaporation of a liquid drop on a solid substrate is a remarkably common phenomenon. Yet, the complexity of the underlying mechanisms has constrained previous studies to spherically symmetric configurations. Here we investigate well-defined, non-spherical evaporating drops of pure liquids and binary mixtures. We deduce a universal scaling law for the evaporation rate valid for any shape and demonstrate that more curved regions lead to preferential localized depositions in particle-laden drops. Furthermore, geometry induces well-defined flow structures within the drop that change according to the driving mechanism. In the case of binary mixtures, geometry dictates the spatial segregation of the more volatile component as it is depleted. Our results suggest that the drop geometry can be exploited to prescribe the particle deposition and evaporative dynamics of pure drops and the mixing characteristics of multicomponent drops, which may be of interest to a wide range of industrial and scientific applications. PMID:28294114

Densities, Ultrasonic Speeds, and Excess Properties of Binary Mixtures of Diethylene Glycol with 1-Butanol, 2-Butanol, and 1,4-Butanediol at Different Temperatures

NASA Astrophysics Data System (ADS)

Ali, Anwar; Ansari, Sana; Uzair, Sahar; Tasneem, Shadma; Nabi, Firdosa

2015-11-01

Densities ρ and ultrasonic speeds u for pure diethylene glycol, 1-butanol, 2-butanol, and 1,4-butanediol and for their binary mixtures over the entire composition range were measured at 298.15 K, 303.15 K, 308.15 K, and 313.15 K. Using these data, the excess molar volumes, VE_m, deviations in isentropic compressibilities, {\\varDelta }ks, apparent molar volumes, V_{φi} , partial molar volumes, overline{V}_{m,i} , and excess partial molar volumes, overline{V}_{m,i}^E , have been calculated over the entire composition range, and also the excess partial molar volumes of the components at infinite dilution, overline{V}_{m,i}^{E,infty } have been calculated. The excess functions have been correlated using the Redlich-Kister equation at different temperatures. The variations of these derived parameters with composition and temperature are presented graphically.

Effect of substrate interaction on the degradation of methyl tert-butyl ether, benzene, toluene, ethylbenzene, and xylene by Rhodococcus sp.

PubMed

Lee, Eun-Hee; Cho, Kyung-Suk

2009-08-15

It was examined the substrate interactions of benzene (B), tolulene (T), ethylbenzene (E), xylene (X), and methyl tert-butyl ether (M) in binary, ternary, quaternary, and quinary mixtures by Rhodococcus sp. EH831 that could aerobically degrade all of five single components. The specific degradation rates (SDRs) of B, T, E, X, and M were 234, 913, 131, 184 and 139 micromol g-dry cell weight (DCW)(-1)h(-1), respectively. In binary, ternary, quaternary, and quinary mixtures of them, ethylbenzene was the strongest inhibitor for the other substrates, and methyl tert-butyl ether was the weakest inhibitor. Interestingly, no degradation of benzene and methyl tert-butyl ether was found in the coexistence of ethylbenzene. The degradation of benzene followed only after toluene became exhausted when both was present. Ethylbenzene was least inhibited by methyl tert-butyl ether and most inhibited by toluene.

Phase equilibrium measurements on nine binary mixtures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wilding, W.V.; Giles, N.F.; Wilson, L.C.

1996-11-01

Phase equilibrium measurements have been performed on nine binary mixtures. The PTx method was used to obtain vapor-liquid equilibrium data for the following systems at two temperatures each: (aminoethyl)piperazine + diethylenetriamine; 2-butoxyethyl acetate + 2-butoxyethanol; 2-methyl-2-propanol + 2-methylbutane; 2-methyl-2-propanol + 2-methyl-2-butene; methacrylonitrile + methanol; 1-chloro-1,1-difluoroethane + hydrogen chloride; 2-(hexyloxy)ethanol + ethylene glycol; butane + ammonia; propionaldehyde + butane. Equilibrium vapor and liquid phase compositions were derived form the PTx data using the Soave equation of state to represent the vapor phase and the Wilson or the NRTL activity coefficient model to represent the liquid phase. A large immiscibility region existsmore » in the butane + ammonia system at 0 C. Therefore, separate vapor-liquid-liquid equilibrium measurements were performed on this system to more precisely determine the miscibility limits and the composition of the vapor phase in equilibrium with the two liquid phases.« less

Vapor-liquid equilibria for an R134a/lubricant mixture: Measurements and equation-of-state modeling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huber, M.L.; Holcomb, C.D.; Outcalt, S.L.

2000-07-01

The authors measured bubble point pressures and coexisting liquid densities for two mixtures of R-134a and a polyolester (POE) lubricant. The mass fraction of the lubricant was approximately 9% and 12%, and the temperature ranged from 280 K to 355 K. The authors used the Elliott, Suresh, and Donohue (ESD) equation of state to model the bubble point pressure data. The bubble point pressures were represented with an average absolute deviation of 2.5%. A binary interaction parameter reduced the deviation to 1.4%. The authors also applied the ESD model to other R-134a/POE lubricant data in the literature. As the concentrationmore » of the lubricant increased, the performance of the model deteriorated markedly. However, the use of a single binary interaction parameter reduced the deviations significantly.« less

Phase Change Energy Storage Material Suitable for Solar Heating System

NASA Astrophysics Data System (ADS)

Li, Xiaohui; Li, Haihua; Zhang, Lihui; Liu, Zhenfa

2018-01-01

Differential scanning calorimetry (DSC) was used to investigate the thermal properties of palmitic acid, myristic acid, laurel acid and the binary composite of palmitic/laurel acid and palmitic/myristic acid. The results showed that the phase transition temperatures of the three monomers were between 46.9-65.9°C, and the latent heats were above 190 J/g, which could be used as solar energy storage material. When the mass ratio of Palmitic acid and myristic was 1:1, the eutectic mixture could be formed. The latent heat of the eutectic mixture was 186.6 J/g, the melting temperature and the solidification temperature was 50.6°C and 43.8°C respectively. The latent heat of phase change and the melting temperature had not obvious variations after 400 thermal cycles, which proved that the binary composite had good thermal stability and was suitable for solar floor radiant heating system.

Advanced spectrophotometric chemometric methods for resolving the binary mixture of doxylamine succinate and pyridoxine hydrochloride.

PubMed

Katsarov, Plamen; Gergov, Georgi; Alin, Aylin; Pilicheva, Bissera; Al-Degs, Yahya; Simeonov, Vasil; Kassarova, Margarita

2018-03-01

The prediction power of partial least squares (PLS) and multivariate curve resolution-alternating least squares (MCR-ALS) methods have been studied for simultaneous quantitative analysis of the binary drug combination - doxylamine succinate and pyridoxine hydrochloride. Analysis of first-order UV overlapped spectra was performed using different PLS models - classical PLS1 and PLS2 as well as partial robust M-regression (PRM). These linear models were compared to MCR-ALS with equality and correlation constraints (MCR-ALS-CC). All techniques operated within the full spectral region and extracted maximum information for the drugs analysed. The developed chemometric methods were validated on external sample sets and were applied to the analyses of pharmaceutical formulations. The obtained statistical parameters were satisfactory for calibration and validation sets. All developed methods can be successfully applied for simultaneous spectrophotometric determination of doxylamine and pyridoxine both in laboratory-prepared mixtures and commercial dosage forms.