Journal articles: 'Molecular mixture'

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Fang, Yingping, Gota Kikugawa, Hiroki Matsubara, Takeshi Bessho, Seiji Yamashita, and Taku Ohara. "108 Molecular Thermal Energy Transfer in Binary Mixture of Simple Liquids." Proceedings of Conference of Tohoku Branch 2016.51 (2016): 15–16. http://dx.doi.org/10.1299/jsmeth.2016.51.15.

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Agarwa, Seema, and Dhirendra Kumar Sharma. "Ultrasonic velocities and refractive indies of binary liquid mixtures of 1, 4-dioxane with 1 – alkanols (C3, C4, C6 , C8 ) at 303.15 K." International Journal of Advanced Chemistry 9, no. 2 (January 2, 2022): 201. http://dx.doi.org/10.14419/ijac.v9i2.31715.

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Density (ρ), ultrasonic velocities (u) and refractive indices (n) of the binary mixture between cyclic ether with 1-propanol, 1-butanol, 1-hexanol, 1-octanol for the entire concentration range have been measured at 303.15K, furthermore, deviation in refractive indies from ideal mixture, molar refraction, deviation in molar refraction from ideal values for these mixture has also been evaluated. The deviations from ideality of the acoustical parameters are explained on the basis of molecular interaction between the component molecules in these binary liquid mixtures. The molecular refraction (Rm), excess molecular refraction ( ) and excess molar volume (VE) were calculated from the experimental data. The results are discussed in term of molecular interactions between the components of the binary mixtures.

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Prajapati, A. N. "Study of Molecular Interaction in Binary Mixtures (1-Propanol + Acetophenone)." Advanced Materials Research 1141 (August 2016): 125–30. http://dx.doi.org/10.4028/www.scientific.net/amr.1141.125.

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Studies on Physico-chemical properties of binary liquid mixtures provide information on the nature of interactions between the constituent of the binaries. Literature provides extensive data on the static dielectric constant (ε0) and refractive index (n) of liquid compounds, but the combined study of all is quite scarce. In the present work static dielectric constant (ε0) and refractive index (n) have been experimentally determined for binary liquid mixture of 1-Propanol (PrOH) with Acetophenone (ACP) over the entire concentration range of mixture composition (0.0 →1.0) at constant temperature 303 K. Static dielectric constant (ε0) and refractive index (n) for the binary mixture have been measured using high precision LCR meter (0.2 MHz) and Abbe’s refractometer respectively. Excess of static dielectric constant (ε0)E and refractive index (n)E are determined and fitted with Redlich-Kister polynomial equation to derive the binary coefficients and standard deviations. For interaction and structural information various parameters namely, Kirkwood correlation factor (g), Kirkwood effective correlation factor (geff), Kirkwood angular correlation factor (gF) and Bruggeman parameter (fB) are determined for the binary mixtures. Variations of these parameters against the concentration of constituents are discussed in terms of molecular interaction between the constituent species.

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Staubach, Jens, and Simon Stephan. "Interfacial properties of binary azeotropic mixtures of simple fluids: Molecular dynamics simulation and density gradient theory." Journal of Chemical Physics 157, no. 12 (September 28, 2022): 124702. http://dx.doi.org/10.1063/5.0100728.

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Interfacial properties of binary azeotropic mixtures of Lennard-Jones truncated and shifted fluids were studied by molecular dynamics (MD) simulation and density gradient theory (DGT) in combination with an equation of state. Three binary mixtures were investigated, which differ in the energetic cross interaction parameter that yields different types of azeotropic behavior. This study covers a wide temperature and composition range. Mixture A exhibits a heteroazeotrope at low temperatures, which changes to a low-boiling azeotrope at high temperatures, mixture B exhibits a low-boiling azeotrope, and mixture C exhibits a high-boiling azeotrope. The phase behavior and fluid interfacial properties as well as their relation were studied. Vapor–liquid, liquid–liquid, and vapor–liquid–liquid equilibria and interfaces were considered. Density profiles, the surface tension, the interfacial thickness, as well as the relative adsorption and enrichment of the components at the interface were studied. The results obtained from the two independent methods (MD and DGT) are overall in good agreement. The results provide insights into the relation of the phase behavior, particularly the azeotropic behavior, of simple fluid mixtures and the corresponding interfacial properties. Strong enrichment was found for the mixture with a heteroazeotrope in the vicinity of the three-phase equilibrium, which is related to a wetting transition.

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Sundaram S, Vasanthi T, Jayaprakash T, Balasubramanian V, and Vijayakumar V N. "Optical and thermal studies on binary liquid crystal mixture." Nanoscale Reports 4, no. 1 (April 30, 2021): 40–51. http://dx.doi.org/10.26524/nr.4.7.

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The novel binaryliquid crystal mixture is designed and synthesized from 4-methoxycinnamic acid (MCA) and 4-ethoxycinnamic acid (ECA). Quantum chemical (DFT) calculation for MCA+ECA geometry is optimized by DFT/B3LYP with 6-311G (d, p) basis set and its results are good agreement with experimental data. Fourier-transform infrared spectroscopic(FT-IR) study confirm the presence of intermolecular hydrogen bond in the liquid crystal mixture .The paramorphic changes in nematic phase and thermo-optic properties of binary liquid crystal mixture isanalyzed using polarizing optical microscope (POM) and differential scanning calorimetry (DSC) techniques. A noteworthy observation in the present liquid crystal mixture possesses smectic A phase along with nematic phases. Intermolecular hydrogen bond interaction and it’s stabilization energy of present mixture is studied by natural bond orbital (NBO) analysis. Due to the transition,the presen tliquid crystal mixtur einduces smecticA phase. The molecular properties of presen t binary liquid crystal mixtureis analyzed by HOMO-LUMO and experimental UV-Visible studies. Thermal spanwidth, stability factor and quantum chemical properties of the liquid crystal mixture are calculated.Molecular electrostatic potential, mulliken atomic charge distribution of the optimized MCA+ECA geometry is also reported.

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Li, Hang, Zhuonan Song, Xiaojie Zhang, Yi Huang, Shiguang Li, Yating Mao, Harry J. Ploehn, Yu Bao, and Miao Yu. "Ultrathin, Molecular-Sieving Graphene Oxide Membranes for Selective Hydrogen Separation." Science 342, no. 6154 (October 3, 2013): 95–98. http://dx.doi.org/10.1126/science.1236686.

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Ultrathin, molecular-sieving membranes have great potential to realize high-flux, high-selectivity mixture separation at low energy cost. Current microporous membranes [pore size < 1 nanometer (nm)], however, are usually relatively thick. With the use of current membrane materials and techniques, it is difficult to prepare microporous membranes thinner than 20 nm without introducing extra defects. Here, we report ultrathin graphene oxide (GO) membranes, with thickness approaching 1.8 nm, prepared by a facile filtration process. These membranes showed mixture separation selectivities as high as 3400 and 900 for H2/CO2 and H2/N2 mixtures, respectively, through selective structural defects on GO.

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Fornasari, Lorenzo E., Bruna J. da S. Bronsato, Lucia G. Appel, and Roberto R. de Avillez. "Molecular Dynamics Approach to the Physical Mixture of In2O3 and ZrO2: Defect Formation and Ionic Diffusion." International Journal of Molecular Sciences 24, no. 3 (January 26, 2023): 2426. http://dx.doi.org/10.3390/ijms24032426.

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Recent research on the use of physical mixtures In2O3-ZrO2 has raised interesting questions as to how their combination enhances catalytic activity and selectivity. Specifically, the relationship between oxygen diffusion and defect formation and the epitaxial tension in the mixture should be further investigated. In this study, we aim to clarify some of these relationships through a molecular dynamics approach. Various potentials for the two oxides are compared and selected to describe the physical mixture of In2O3 and ZrO2. Different configurations of each single crystal and their physical mixture are simulated, and oxygen defect formation and diffusion are measured and compared. Significant oxygen defect formation is found in both crystals. In2O3 seems to be stabilized by the mixture, while ZrO2 is destabilized. Similar results were found for the ZrO2 doping with In and ln2O3 doping with Zr. The results explain the high activity and selectivity catalyst activity of the mixture for the production of isobutylene from ethanol.

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Oldoni, Fabio, and Daniele Podini. "Forensic molecular biomarkers for mixture analysis." Forensic Science International: Genetics 41 (July 2019): 107–19. http://dx.doi.org/10.1016/j.fsigen.2019.04.003.

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Cook, Sonja V., Angus Chu, and Ron Goodman. "Toxicity of Flare and Crude Hydrocarbon Mixtures." Scientific World JOURNAL 2 (2002): 1418–25. http://dx.doi.org/10.1100/tsw.2002.220.

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The toxicity of whole, saturate, and aromatic hydrocarbon mixtures from flare pit and crude oil sources were evaluated usingLumbricus terrestris. Body burden analysis was used to analyze the intrinsic toxicity of the six hydrocarbon mixtures. The major fractions of the whole mixtures, the saturate, and aromatic fractions had different intrinsic toxicities; the aromatics were more toxic than the saturates. The toxicity of the saturate and aromatic fractions also differed between the mixtures. The flare saturate mixture was more toxic than the crude saturate mixture, while the crude aromatic mixture was more toxic than the flare aromatic mixture. The most dramatic difference in toxicity of the two sources was between the flare whole and crude whole mixtures. The crude whole mixture was very toxic; the toxicity of this mixture reflected the toxicity of the crude aromatic fraction. However, the flare whole mixture was not toxic, due to a lack of partitioning from the whole mixture into the lipid membrane of the exposed worms. This lack of partitioning appears to be related to the relatively high concentrations of asphaltenes and polar compounds in the flare pit whole mixture.

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López, Concepción, Rosa Claramunt, M. García, and José Elguero. "Pyrazoles as molecular probes to study the properties of co-crystals by solid state NMR spectroscopy." Open Chemistry 2, no. 4 (December 1, 2004): 660–71. http://dx.doi.org/10.2478/bf02482729.

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AbstractEquimolar mixtures of 3,5-dimethylpyrazole (1) with four NH-imidazoles (2–5) have been studied by13C and 15N CPMAS NMR and by DSC. In three cases, the solid mixture behaves as the sum of the individual components [imidazole (2), 2-methylimidazole (3) and 2,4(5)-dimethylimidazole (5)]. In one case [4,5-dimethylimidazole (4)], the mixture corresponds to a new species in which the dynamic behavior of1 no longer exists.

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Saravanan, Chinnusamy, Mohan Deepa, Palaninathan Kannan, and Sengodan Senthil. "Donor/Acceptor Interaction-assisted Mesophase Formation in Liquid Crystals Containing Azobenzenes and Their Polymers." Zeitschrift für Naturforschung B 63, no. 5 (May 1, 2008): 571–76. http://dx.doi.org/10.1515/znb-2008-0515.

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Azobenzene-based monomers and their polymers containing donor or acceptor groups at terminal positions have been synthesized. The liquid crystalline (LC) mesophase stability of one type of polymer and mixtures of donor or acceptor substituted polymers have been investigated. Mesophase formation and stability of the mixtures were studied using differential scanning calorimetry (DSC) and a hot-stage optical polarizing microscope (HOPM). The mesophase stability of the mixtures was better than those of the individual components. Binary mixture studies of acceptor monomers (a) and donor monomers (d) show that the pure low molecular weight compounds did not form any molecular aggregates and failed to show LC properties, whereas the mixture of donor substituted azobenzene and acceptor substituted azobenzene exhibits LC property. In the case of polymers, the individual acceptors (A) or donors (D) exhibit LC property, and their mixture stabilizes the crystallinity of the mesophase. The results of correlation studies of various proportions of mixtures of a/d and A/D with regard to LC properties and their mesophase stabilities are presented

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Smith, William R., Magda Francová, Marian Kowalski, and Ivo Nezbeda. "Refrigeration cycle design for refrigerant mixtures by molecular simulation." Collection of Czechoslovak Chemical Communications 75, no. 4 (2010): 383–91. http://dx.doi.org/10.1135/cccc2009544.

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We describe a molecular simulation methodology to calculate the properties of a vapor-compression refrigeration cycle and its Coefficient of Performance, in the case when the refrigerant is a mixture. The methodology requires only a molecular force-field model for each refrigerant pure component and, for improved accuracy, an expression for the vapor pressure of each pure component as a function of temperature. Both may be constructed by means of theoretical approaches in combination with minimal amounts of experimental data, and the latter may also be estimated by empirical formulae with reasonable accuracy. The approach involves a combination of several available molecular-level computer simulation techniques for the individual processes of the cycle. This work extends our earlier study to cases when the refrigerant is a pure fluid. The mixture refrigerant simulations entail the calculation of bubble- and dew-point curves for the refrigerant mixtures, and we propose a new approach for dew-point calculations via molecular simulation. We compare results for a test case with those obtained from the Equation-of-State model used in the standard REFPROP software and with experimental data for a commercially available refrigerant mixture of R32 (CH2F2) and R143a (CH2FCF3).

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FRANK, ROBERT A., and GARY ARCHAMBO. "Mixture Integration in Heterogeneous Taste Quality Mixtures." Annals of the New York Academy of Sciences 510, no. 1 Olfaction and (November 1987): 296–99. http://dx.doi.org/10.1111/j.1749-6632.1987.tb43535.x.

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Briliak, Dušan, and Eva Remišová. "Stiffness Modulus of Aged Asphalt Mixtures." Solid State Phenomena 329 (March 25, 2022): 93–100. http://dx.doi.org/10.4028/p-pc709y.

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Asphalt mixtures have a dominant position in road construction in most countries. The choice of asphalt mixture type and surface depends mainly on the traffic loading and climatic conditions. The stiffness of asphalt mixture is one of important parameters that determines how road pavement performs and what pavement response to traffic loading. The stiffness modulus of the asphalt mixture changes during its service life, it tends to increase. During this process the mixtures in pavement age and degrade. Aging of asphalt mixtures has a significant effect on changes in the properties of individual mixtures. Presented research was focused on monitoring the change in the stiffness modulus of two asphalt mixtures AC11 50/70 and AC11 PMB 45/80-75 by the effect of aging. The asphalt mixtures have been exposed to the effects of short-term and long-term ageing by the conditioning of loose mixture method. After aging of the asphalt mixtures, the stiffness modulus of compacted asphalt mixture samples was measured. The stiffness modulus was determined using the IT-CY method at temperature of 10 °C, 20 °C and 30 °C and showed an increase after exposure of the mixture to short-term and long-term aging.

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Zhang, Jiawei, and Bo Wang. "Molecular dynamic simulation of the molecular characteristic and mechanical property of methane hydrate/ water/ ice mixture." E3S Web of Conferences 261 (2021): 02004. http://dx.doi.org/10.1051/e3sconf/202126102004.

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The microscopic molecular characteristic will impact on the mechanical property of hydrate. Thus, molecular dynamics simulation is employed to investigate the molecular characteristic and mechanical property of methane hydrate/ water/ ice mixture system. The brittle fracture occurred during the tensile deformation of the system. Besides, the maximum stress of the hydrate/ water/ ice mixture system is lower than that of intact hydrate system. The fracture strain of studied system is smaller than that of pure hydrate system. The order parameters F3 and F4 can be used for determining the fracture position of mixture system and the changing of micro configuration on the mixture interface.

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Sizova, A. A., S. A. Grintsevich, M. A. Kochurin, V. V. Sizov, and E. N. Brodskaya. "Molecular Simulations of CO2/CH4, CO2/N2 and N2/CH4 Binary Mixed Hydrates." Colloid Journal 83, no. 3 (May 2021): 372–78. http://dx.doi.org/10.1134/s1061933x21030145.

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Abstract Grand canonical Monte Carlo simulations were performed to study the occupancy of structure I multicomponent gas hydrates by CO2/CH4, CO2/N2, and N2/CH4 binary gas mixtures with various compositions at a temperature of 270 K and pressures up to 70 atm. The presence of nitrogen in the gas mixture allows for an increase of both the hydrate framework selectivity to CO2 and the amount of carbon dioxide encapsulated in hydrate cages, as compared to the CO2/CH4 hydrate. Despite the selectivity to CH4 molecules demonstrated by N2/CH4 hydrate, nitrogen can compete with methane if the gas mixture contains at least 70% of N2.

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Giraudet, Pascale, Frédéric Berthommier, and Michel Chaput. "Mitral Cell Temporal Response Patterns Evoked by Odor Mixtures in the Rat Olfactory Bulb." Journal of Neurophysiology 88, no. 2 (August 1, 2002): 829–38. http://dx.doi.org/10.1152/jn.2002.88.2.829.

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Mammals generally have the ability to extract odor information contained in complex mixtures of molecular components. However, odor mixture processing has been studied electrophysiologically only in insects, crustaceans, and fish. As a first step toward a better understanding of this processing in high vertebrates, we studied the representation of odor mixtures in the rat olfactory bulb, i.e., the second-order level of the olfactory pathways. We compared the single-unit responses of mitral cells, the main cells of the olfactory bulb, to pure odors and to their binary mixtures. Eighty-six mitral cells were recorded in anesthetized freely breathing rats stimulated with five odorants and their 10 binary mixtures. The spontaneous activity and the odor-evoked responses were characterized by their temporal distribution of activity along the respiratory cycle, i.e., by cycle-triggered histograms. Ninety percent of the mixtures were found to evoke a response when at least one of their two components evoked a response. Mixture-evoked patterns were analyzed to describe the modalities of the combination of patterns evoked by the two components. In most of the cases, the mixture pattern was closely similar to one of the component patterns. This dominance of a component over the other one was related to the responsiveness of the cell to the individual components of the mixture, to the molecular nature of the stimulus, and to the coarse shape of individual response patterns. This suggests that the components of binary mixtures may be encoded simultaneously by different odor-specific temporal distributions of activity.

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GUPTA, RINI, and AMALENDU CHANDRA. "SINGLE-PARTICLE AND PAIR DYNAMICAL PROPERTIES OF ACETONE–METHANOL MIXTURES CONTAINING CHARGED AND NEUTRAL SOLUTES: A MOLECULAR DYNAMICS STUDY." Journal of Theoretical and Computational Chemistry 10, no. 03 (June 2011): 261–78. http://dx.doi.org/10.1142/s0219633611006438.

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The dynamical properties of acetone–methanol mixtures containing either an ionic or a neutral hydrophobic solute are investigated by means of a series of molecular dynamics simulations. The primary goal has been to study how the solute and solvent dynamical properties change with variation of composition of the mixture ranging from pure acetone to pure methanol. The variations of structure and energetics of the mixture with composition are also calculated. The diffusion coefficients of both ionic and neutral solutes are found to show nonlinear variation with composition of the mixture, although the extent of nonlinearity in the diffusion of the neutral solute is much weaker. Calculations of appropriate solute-solvent distribution functions reveal the extent and nature of selective solvation of these solute species which play a role in determining the nonideal dynamical characteristics of these solutes. The free energies of solvation of the ionic solutes are also calculated and the results are discussed in the context of their dynamical behavior. The hydrogen bond statistics and dynamics of these mixtures are also calculated over their entire composition range. The energies and lifetimes of hydrogen bonds between an acetone and a methanol molecule or between two methanol molecules are found to increase with increase of acetone mole fraction of the mixture. Residence times of methanol molecules in solvation shells of acetone and methanol are also found to follow the same trend as relaxation times. However, these pair dynamical properties show essentially linear dependence on composition, thus behave almost ideally with respect to changes in composition of the mixture.

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Guo, Qianjin, Qiang Liu, and Yixin Zhao. "Insights into the Structure and Dynamics of Imidazolium Ionic Liquid and Tetraethylene Glycol Dimethyl Ether Cosolvent Mixtures: A Molecular Dynamics Approach." Nanomaterials 11, no. 10 (September 27, 2021): 2512. http://dx.doi.org/10.3390/nano11102512.

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In this work, the effect of molecular cosolvents tetraethylene glycol dimethyl ether (TEGDME) on the structure and versatile nature of mixtures of these compounds with imidazolium-based ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF6]) is analyzed and discussed at a molecular level by means of all-atom molecular dynamics (MD) simulations. In the whole concentration range of the binary mixtures, the structures and properties evolution was studied by means of systematic molecular dynamics simulations of the fraction of hydrogen bonds, the radial and spatial distribution functions for the various molecular ions and molecular species in the system, together with the snapshots visualization of equilibrated simulation boxes with a color-coding scheme and the rotational dynamics of coumarin 153 (C153) in the binary mixtures. The goal of the work is to provide a molecular-level understanding of significant improvement of ionic conductivity and self-diffusion with the presence of TEGDME as a cosolvent, which causes an enhancement to the ion translational motion and fluidity in the [bmim][PF6] ionic liquids (ILs). Under a mixture concentration change, the microstructure changes of [bmim][PF6] with the TEGDME molar fraction (XTEG) above 0.50 show a slight difference from that of neat [bmim][PF6] IL and concentrated [bmim][PF6]/TEGDME mixture in terms of the radial and spatial distribution functions. The relative diffusivities of solvent molecules to cations as a function of concentration were found to depend on the solvent but not on the anion. A TEGDME increase is found to be advantageous to the dissipation of the polar regions as well as the nonpolar regions in the [bmim][PF6] ionic liquids. These conclusions are consistent with the experimental results, which verified that the unique, complex, and versatile nature of [bmim][PF6]/TEGDME mixture can be correctly modeled and discussed at a molecular level using MD simulation data.

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Landis, D. A., D. J. Schneider, and C. J. Seliskar. "Excimer Pumped Dye Mixtures for the Wavelength Region 340–380 nm." Laser Chemistry 11, no. 2 (January 1, 1991): 63–69. http://dx.doi.org/10.1155/lc.11.63.

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Two binary mixtures of ultraviolet laser dyes in p-dioxane solution are described. The tuning curve of each mixture spans more than 30 nm of useful tuning range in the 340–380 nm wavelength region. Both mixtures are robust with half-lives comparable to, or in excess of, associated single dye values. These mixtures degrade symmetrically with dye laser operation, making them useful throughout the entire life of the mixture. A simple model for the mixture lasing, based on independent fluorescences of the component dyes, is able to semi-quantitatively match the tuning curves of the dye mixtures. The results presented should be easily extendable to other dye mixtures.

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Evans, Jason, and Jack Sullivan. "Generalized Mixture Models for Molecular Phylogenetic Estimation." Systematic Biology 61, no. 1 (August 26, 2011): 12–21. http://dx.doi.org/10.1093/sysbio/syr093.

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Swisher, Joseph A., Li-Chiang Lin, Jihan Kim, and Berend Smit. "Evaluating mixture adsorption models using molecular simulation." AIChE Journal 59, no. 8 (March 7, 2013): 3054–64. http://dx.doi.org/10.1002/aic.14058.

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Lizunkova, Polina, Elin Engdahl, Gábor Borbély, Chris Gennings, Christian Lindh, Carl-Gustaf Bornehag, and Joëlle Rüegg. "A Mixture of Endocrine Disrupting Chemicals Associated with Lower Birth Weight in Children Induces Adipogenesis and DNA Methylation Changes in Human Mesenchymal Stem Cells." International Journal of Molecular Sciences 23, no. 4 (February 19, 2022): 2320. http://dx.doi.org/10.3390/ijms23042320.

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Endocrine Disrupting Chemicals (EDCs) are man-made compounds that alter functions of the endocrine system. Environmental mixtures of EDCs might have adverse effects on human health, even though their individual concentrations are below regulatory levels of concerns. However, studies identifying and experimentally testing adverse effects of real-life mixtures are scarce. In this study, we aimed at evaluating an epidemiologically identified EDC mixture in an experimental setting to delineate its cellular and epigenetic effects. The mixture was established using data from the Swedish Environmental Longitudinal Mother and child Asthma and allergy (SELMA) study where it was associated with lower birth weight, an early marker for prenatal metabolic programming. This mixture was then tested for its ability to change metabolic programming of human mesenchymal stem cells. In these cells, we assessed if the mixture induced adipogenesis and genome-wide DNA methylation changes. The mixture increased lipid droplet accumulation already at concentrations corresponding to levels measured in the pregnant women of the SELMA study. Furthermore, we identified differentially methylated regions in genes important for adipogenesis and thermogenesis. This study shows that a mixture reflecting human real-life exposure can induce molecular and cellular changes during development that could underlie adverse outcomes.

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Silva, Liliana P., Catarina F. Araújo, Dinis O. Abranches, Manuel Melle-Franco, Mónia A. R. Martins, Mariela M. Nolasco, Paulo J. A. Ribeiro-Claro, Simão P. Pinho, and João A. P. Coutinho. "What a difference a methyl group makes – probing choline–urea molecular interactions through urea structure modification." Physical Chemistry Chemical Physics 21, no. 33 (2019): 18278–89. http://dx.doi.org/10.1039/c9cp03552d.

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There is a lack of fundamental knowledge on deep eutectic solvents, even for the most extensively studied mixtures, such as the mixture of cholinium chloride and urea, which prevents a judicious choice of components to prepare new solvents.

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Kobtsev, Vitaly, Sergey Kostritsa, Dmitrii Kozlov, Alexey Pelevkin, Valery Smirnov, Natalia Titova, Sergey Torokhov, Konstantin Vereshchagin, and Sergey Volkov. "CARS and Fluorescent study of ignition of H2/O2 mixtures upon photodissociation of O2 molecular." MATEC Web of Conferences 209 (2018): 00010. http://dx.doi.org/10.1051/matecconf/201820900010.

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The research is devoted to gas mixtures ignition by UV laser radiation. The dissociation of O2 molecules by a pulse of excimer ArF laser radiation at 193-nm wavelength with formation of the chemically active oxygen atoms initiating chain reactions which cause ignition of H2/O2 mixture was employed. The experimental test bench was created with CARS and fluorescent techniques for experimental investigation of some peculiarities of mixture ignition and combustion caused by such photo-dissociation, at conditions typical for combustion chamber. Two-dimensional numerical modeling of combustion process in model combustion chamber, based on kinetic mechanism of H2 oxidation including atom O(1P) and radicals OH(A2Σ+), was performed.

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Marekha, Bogdan A., Oleg N. Kalugin, Marc Bria, and Abdenacer Idrissi. "Probing structural patterns of ion association and solvation in mixtures of imidazolium ionic liquids with acetonitrile by means of relative1H and13C NMR chemical shifts." Physical Chemistry Chemical Physics 17, no. 35 (2015): 23183–94. http://dx.doi.org/10.1039/c5cp02748a.

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Competition between ion solvation and association in mixtures of imidazolium ionic liquids and molecular solvents can be systematically addressed by the analysis of relative chemical shift variation with mixture composition.

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Santhi, N., PL Sabarathinam, M. Emayavaramban C. Gopi, and C. Manivannan. "Molecular Interaction Studies in Binary Liquid Mixtures from Ultrasonic Data." E-Journal of Chemistry 7, no. 2 (2010): 648–54. http://dx.doi.org/10.1155/2010/487874.

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Ultrasonic velocities and densities of the binary liquid mixtures of dimethy1 sulphoxide (DMSO) with phenol,o-cresol,m-cresol,p-cresol andp-chlorophenol at 318.15 K, over the entire composition range were measured. The theoretical values of ultrasonic velocity were evaluated using the Nomoto’s Relation (NR), Ideal Mixture Relation (IMR), Free Length Theory (FT) and Collision Factor Theory (FLT). The validity of these relations and theories was tested by comparing the computed sound velocities with experimental values. Further, the molecular interaction parameter (α) was computed by using the experimental and the theoretical ultrasonic velocity values. The variation of this parameter with composition of the mixtures has been discussed in terms of molecular interaction in these mixtures.

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Shannon, Maeve, Yuling Xie, Steven Verhaegen, Jodie Wilson, Hanne F. Berntsen, Karin E. Zimmer, Erik Ropstad, Brian D. Green, and Lisa Connolly. "A Human Relevant Defined Mixture of Persistent Organic Pollutants (POPs) Affects In Vitro Secretion of Glucagon-Like Peptide 1 (GLP-1), but Does Not Affect Translocation of Its Receptor." Toxicological Sciences 172, no. 2 (August 20, 2019): 359–67. http://dx.doi.org/10.1093/toxsci/kfz192.

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Abstract Environmental exposure to persistent organic pollutants (POPs) has been suggested as a contributing factor for the increased rate of type 2 diabetes and obesity. A complex mixture of 29 POPs (Total mixture), based on human blood concentrations, was used to expose a glucagon-like peptide 1 (GLP-1) secreting enteroendocrine cell line (pGIP/neo: STC-1) in vitro for 3 and 24 h. Significant increases of GLP-1 occurred when cells were exposed to the Total mixture at ×500 blood levels. Six sub-mixtures representing chlorinated (Cl), brominated (Br), and perfluorinated chemicals (PFAA), and their combinations (Cl + Br, Cl + PFAA, Br + PFAA) were also tested at ×500. Secretion levels seen for these remained lower than the Total mixture, and the Br mixture had no effect. After 24 h, increased secretion was seen with all mixtures at ×1 blood levels. Cytotoxicity was present for ×100 and ×500 blood levels. When tested in a GLP-1 receptor translocation assay (U2OS-GLP1R-EGFP), neither agonistic nor antagonist effects on receptor internalization were seen for any of the mixtures. We conclude individual classes of POPs, alone or in combination, can affect GLP-1 secretion and may contribute as a molecular mechanism linking environmental toxicants and diabetes.

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Fan, Zhenyang, Xuancang Wang, Zhuo Zhang, and Yi Zhang. "Effects of Cement–Mineral Filler on Asphalt Mixture Performance under Different Aging Procedures." Applied Sciences 9, no. 18 (September 10, 2019): 3785. http://dx.doi.org/10.3390/app9183785.

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Cement-containing mineral powder can effectively improve the moisture stability of an asphalt mixture; therefore, this study systematically summarizes the research status of cement–mineral fillers on the performance of an asphalt mixture and determines the limitations of related studies. In this study, long-term performance tests of styrene-butadiene-styrene- (SBS)-modified asphalt mixtures are designed and evaluated with different blending ratios of the cement–mineral powder under three aging conditions. Moreover, the effect of the cement–mineral composite filler on long-term performance of the asphalt mixture using different blending ratios is determined. Cement improves the high-temperature performance and water stability of asphalt mixtures, but only for certain aging conditions. Considering the regulations for the road performance of asphalt mixtures for three aging conditions, as well as long-term performance considerations, the results indicated that the mass ratio of Portland cement to mineral powder must not exceed 2:2. Low-temperature bending and splitting tensile tests confirmed that an excessive amount of cement filler will embrittle the modified asphalt mixture during long-term aging, thereby deteriorating the tensile properties. The mechanism by which the filler influences the performance of the asphalt mixture should be further studied from the perspective of microscopic and molecular dynamics.

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Tian, Guo Cai, Zhi Liang Jiao, and Ya Dong Li. "Study on the Structure and Spectrum of Water in 1-Ethyl-3-Methylimidazolium Tetrafluoroborate Ionic Liquids." Advanced Materials Research 271-273 (July 2011): 92–97. http://dx.doi.org/10.4028/www.scientific.net/amr.271-273.92.

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Various 1-ethyl-3-methylimidazolium tetrafluoroborate ([Emim]BF4)/water mixture with varying concentrations were studied by molecular dynamics simulations. The radial distribution function, the power spectrum velocity-velocity correlation function were calculated to reveal the microstructure and the IR spectrum. In both liquids, with the concentration of water in the mixture increase, the rotation bands and the bending bands of water are red shift whereas the O-H stretch bands are blue shift. It was found that the molecular rotation motions become slower as the proportion of water increases and water molecules tend to be isolated from each other in mixtures with more ions than water molecules. It was shown that water molecules tend to be isolated from each other in mixtures with more ions than water molecules in both liquids.

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Kumar, Amit, Alberto Cincotti, and Santiago Aparicio. "A Theoretical Study on Trehalose + Water Mixtures for Dry Preservation Purposes." Molecules 25, no. 6 (March 21, 2020): 1435. http://dx.doi.org/10.3390/molecules25061435.

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The properties of trehalose + water mixtures are studied as a function of mixture composition and temperature using molecular dynamics simulations. As trehalose disaccharide has been proposed for dry preservation purposes, the objective of this work is to analyse the nanoscopic properties of the considered mixtures, in terms of aggregation, clustering, interactions energies, and local dynamics, and their relationships with hydrogen bonding. The reported results allow a detailed characterization of hydrogen bonding and its evolution with mixture composition and thus inferring the effects of trehalose on water structuring providing results to justify the mechanisms of trehalose acting as preservation agent.

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Kosov, V. N., S. A. Krasikov, O. V. Fedorenko, and A. B. Kalimov. "CONVECTIVE MIXING IN AN INCLINED CHANNEL CAUSED BY TERNARY DIFFUSION UNDER CONDITION OF INCREASING DENSITY OF THE MIXTURE WITH HEIGHT." BULLETIN Series of Physics & Mathematical Sciences 69, no. 1 (March 10, 2020): 224–30. http://dx.doi.org/10.51889/2020-1.1728-7901.39.

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Using methods of numerical simulation, we studied the quasi-stationary mass transfer of isothermal ternary gas mixtures in the vertical and inclined channels for the zone of flow exit from a given channel into the lower flask of a diffusion cell. Convective mixing is considered under conditions involving an increase in the density of the mixture with the height of the channel. The characteristic features of structured flows were studied at a certain content of the component with the highest molecular weight in the mixture. The convective formations in the vertical and inclined channels are compared. The dynamics of structured convective flows at various inclination angles is analysed. Estimates of the lifetime of a structural formation consisting mainly of the component with the highest molecular weight moving in a gas mixture with a lower density value are given.

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Chen, Qun, and Yuzhi Li. "SGC Tests for Influence of Material Composition on Compaction Characteristic of Asphalt Mixtures." Scientific World Journal 2013 (2013): 1–10. http://dx.doi.org/10.1155/2013/735640.

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Compaction characteristic of the surface layer asphalt mixture (13-type gradation mixture) was studied using Superpave gyratory compactor (SGC) simulative compaction tests. Based on analysis of densification curve of gyratory compaction, influence rules of the contents of mineral aggregates of all sizes and asphalt on compaction characteristic of asphalt mixtures were obtained. SGC Tests show that, for the mixture with a bigger content of asphalt, its density increases faster, that there is an optimal amount of fine aggregates for optimal compaction and that an appropriate amount of mineral powder will improve workability of mixtures, but overmuch mineral powder will make mixtures dry and hard. Conclusions based on SGC tests can provide basis for how to adjust material composition for improving compaction performance of asphalt mixtures, and for the designed asphalt mixture, its compaction performance can be predicted through these conclusions, which also contributes to the choice of compaction schemes.

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Sampoux, Jean-Paul, Héloïse Giraud, and Isabelle Litrico. "Which Recurrent Selection Scheme To Improve Mixtures of Crop Species? Theoretical Expectations." G3: Genes|Genomes|Genetics 10, no. 1 (October 31, 2019): 89–107. http://dx.doi.org/10.1534/g3.119.400809.

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In a context of increasing environmental challenges, there is an emerging demand for plant cultivars that are adapted to cultivation in species mixture. It is thus pressing to look for the optimization of selection schemes to grow species mixtures, and especially recurrent selection schemes which are at the core of the improvement of many plant species. We considered the case of two populations from different species to be improved by recurrent selection for their performances in mixture. We set up an analytical model of performances in mixture. We expressed the expected responses of the performances in mixture to one cycle of selection in the case of a Reciprocal Mixture Ability selection scheme and of two parallel selection schemes aiming to improve General Mixture Abilities or performances in pure stands. We numerically compared these selection schemes when half-sib or topcross progeny families of selection candidates are tested in mixture. Selection in pure stands appeared efficient within a limited range of genetic correlations between pure stand performance and mixture model effects. The Reciprocal Mixture Ability selection scheme was expected to be less efficient than parallel selections for General Mixture Ability in some situations. The last option enables to control the ratio of expected responses of species contributions to the mixture performance without bias when using selection indices. When more than two species are be improved for their performances in mixture, the advantage of parallel selections for General Mixture Ability is even more marked, providing that compensation trends between species are not too prevalent.

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Samantaray, B., M. K. Praharaj, B. R. Das, and S. P. Das. "Comparative Study of Molecular Interaction in Ternary Liquid Mixtures of Polar and Non-Polar Solvents." Journal of Scientific Research 14, no. 3 (September 1, 2022): 917–29. http://dx.doi.org/10.3329/jsr.v14i3.57587.

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Ultrasonic velocity measurements, density measurements, and viscometric studies were conducted for the ternary mixture of pyridine and toluene separately with N, N-dimethylformamide (DMF) in butanol, at different temperatures and for different concentrations of component liquids. Using these basic experimental data, various acoustic and thermodynamic parameters, such as adiabatic compressibility (β), free length (Lf,), free volume (Vf), etc. were calculated. Also, Excess thermo-acoustical parameters were calculated from the experimentally measured data. The outcomes were expressed in terms of the molecular interactions and the variations in parameters under varying solute concentrations. A comparative study is discussed. Variation in the above parameters for the different mixtures is indicative of the nature of the interactions between the components in the liquid mixture. Concluding remarks regarding intermolecular interactions are provided.

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Magann, Alicia B., Gerard McCaul, Herschel A. Rabitz, and Denys I. Bondar. "Sequential optical response suppression for chemical mixture characterization." Quantum 6 (January 20, 2022): 626. http://dx.doi.org/10.22331/q-2022-01-20-626.

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The characterization of mixtures of non-interacting, spectroscopically similar quantum components has important applications in chemistry, biology, and materials science. We introduce an approach based on quantum tracking control that allows for determining the relative concentrations of constituents in a quantum mixture, using a single pulse which enhances the distinguishability of components of the mixture and has a length that scales linearly with the number of mixture constituents. To illustrate the method, we consider two very distinct model systems: mixtures of diatomic molecules in the gas phase, as well as solid-state materials composed of a mixture of components. A set of numerical analyses are presented, showing strong performance in both settings.

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Dahiya, Hari P., Prem P. Singh, and Shashi Dagar. "Thermodynamic investigation of molecular complexation in binary acetone + bromoform mixture." Canadian Journal of Chemistry 66, no. 2 (February 1, 1988): 290–93. http://dx.doi.org/10.1139/v88-050.

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Molar excess volumes, VE, and molar excess enthalpies, HE, have been measured for acetone (A) + bromoform (B) mixtures at 298.15 and 308.15 K. Results of these measurements suggest the formation of a 1:1 acetone–bromoform molecular complex. The equilibrium constant, K, the enthalpy of formation, ΔH, of the AB complex as also the molar volume change, ΔV, accompanying the complexation reaction [Formula: see text] have been evaluated from the measured HE and VE data. The K value so obtained has further been substantiated by the K value determined for the AB molecular entity from nmr studies on this mixture. Partial molar enthalpy of B (at infinite dilution) in A and vice versa have also been evaluated from the measured HE data at 298.15 K and used to calculate a consistent molar enthalpy of AB complex formation.

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Dai, Jinming, Wei Hong, and Youbo Di. "Structure Effect of Diacid/Triacid on Self-Assembly of Binary Organogels Based on Glutamic Acid Amino Derivative." Journal of Nanomaterials 2013 (2013): 1–6. http://dx.doi.org/10.1155/2013/989035.

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The gelation behaviors of binary organogels composed of N-(4-aminobenzoyl)-L-glutamic acid diethyl ester with sebacic acid and citric acid in various organic solvents were designed and investigated. Their gelation behaviors in 20 solvents were tested as new binary organic gelators. It showed that the molecular structures and organic solvents have played a crucial role in the gelation behavior of all gelator mixtures. More carboxyl groups in molecular skeletons in the present mixture gelators are unfavorable for the gelation of organic solvents. The mixture containing sebacic acid can form 5 kinds of organogels, while another mixture containing citric acid can only form 3 kinds of organogels in different solvents. Morphological studies revealed that the gelator molecules self-assemble into different aggregates from wrinkle and belt to fiber with change of solvents. Spectral studies indicated that there existed different H-bond formations and hydrophobic forces, depending on solvents and molecular structures. The as-prepared nanomaterials have wide perspectives in nanoscience and functional textile materials with special microstructures.

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Schneider, Michael J., and Scott E. Feller. "Molecular Dynamics Simulations of a Phospholipid−Detergent Mixture." Journal of Physical Chemistry B 105, no. 7 (February 2001): 1331–37. http://dx.doi.org/10.1021/jp003299g.

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Larsen, Ryan J., and Charles F. Zukoski. "Molecular Mixture as an Effective Single-Component System." Journal of Physical Chemistry B 115, no. 14 (April 14, 2011): 3981–91. http://dx.doi.org/10.1021/jp1120838.

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Sandström, Dick, Andrei V. Komolkin, and Arnold Maliniak. "Molecular dynamics simulation of a liquid crystalline mixture." Journal of Chemical Physics 106, no. 17 (May 1997): 7438–47. http://dx.doi.org/10.1063/1.473703.

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Chung, Pil Seung, Haigang Chen, and Myung S. Jhon. "Molecular dynamics simulation of binary mixture lubricant films." Journal of Applied Physics 103, no. 7 (April 2008): 07F526. http://dx.doi.org/10.1063/1.2838286.

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García-Martínez, Mauricio, Benjamin Ibarra-Tandi, Daniel Porfirio Luis-Jimenez, and Jorge López-Lemus. "Surface tension of oxygen–nitrogen mixture: molecular simulation." Molecular Simulation 45, no. 12 (May 24, 2019): 958–66. http://dx.doi.org/10.1080/08927022.2019.1619930.

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Perfilov, V. A., and V. V. Gabova. "Nano Modified Foam-Fiber-Concrete Mixture." Solid State Phenomena 284 (October 2018): 1036–41. http://dx.doi.org/10.4028/www.scientific.net/ssp.284.1036.

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The article describes new compositions of foam-fiber-concrete mixture including portland cement, fine aggregate in the form of quartz sand, glass fiber, hollow glass microspheres, nanoadditives, foam generating agent and superplasticizing agent. The authors offer a technology for preparation of the mixture and determine the physical and mechanic properties of the hardened foam-fiber concrete. The obtained mixtures of foam materials have better compressive and extension strength with increased strength-density ratio as compared to analogous known mixtures of foam-fiber concrete.

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Santhi, N., P. L. Sabarathinam, G. Alamelumangai, J. Madhumitha, and M. Emayavaramban. "Ultrasonic Study of Molecular Interaction in Binary Liquid Mixtures of n-Hexane with Alcohols." International Letters of Chemistry, Physics and Astronomy 5 (September 2013): 59–71. http://dx.doi.org/10.18052/www.scipress.com/ilcpa.5.59.

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Ultrasonic velocity, viscosity and density of alcohol[s] in n-hexane have been measured at various temperatures in the range of 303.15 - 318.15K. From the experimental data, the acoustical parameters such as molar volume, adiabatic compressibility, intermolecular free length and their excess values have been computed and presented as functions of compositions. The deviations from ideality of the acoustical parameters are explained on the basis of molecular interactions between the components of the mixtures. The variations of these parameters with composition of the mixture suggest the strength of interactions in these mixtures.

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Santhi, N., P. L. Sabarathinam, G. Alamelumangai, J. Madhumitha, and M. Emayavaramban. "Ultrasonic Study of Molecular Interaction in Binary Liquid Mixtures of n-Hexane with Alcohols." International Letters of Chemistry, Physics and Astronomy 5 (December 19, 2012): 59–71. http://dx.doi.org/10.56431/p-g8ex69.

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Ultrasonic velocity, viscosity and density of alcohol[s] in n-hexane have been measured at various temperatures in the range of 303.15 - 318.15K. From the experimental data, the acoustical parameters such as molar volume, adiabatic compressibility, intermolecular free length and their excess values have been computed and presented as functions of compositions. The deviations from ideality of the acoustical parameters are explained on the basis of molecular interactions between the components of the mixtures. The variations of these parameters with composition of the mixture suggest the strength of interactions in these mixtures.

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Lee, Jae-Jin, and Suk-Won Choi. "Effect of Nematogen Doping in Bent-Core Molecular Systems with a Helical Nanofilament and Dark Conglomerate." Materials 16, no. 2 (January 5, 2023): 548. http://dx.doi.org/10.3390/ma16020548.

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Two types of binary mixtures were prepared. One consisted of a calamitic nematogen and bent-core molecule with a helical nanofilament, whereas the other contained a calamitic nematogen and bent-core molecule with a dark conglomerate. The chiroptical features of these two mixtures were investigated using polarized optical microscopy and circular dichroism. In addition, X-ray diffraction analysis was performed on the two binary mixtures. The chiroptical features of the two mixtures were remarkably different. One mixture showed enhanced chiroptical features, whereas the other did not show chiroptical features. This method may help in distinguishing between helical nanofilaments and dark conglomerates which originate from bent-core molecular systems.

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KUCHERENKO, Yu A., A. P. PYLAEV, S. I. BALABIN, V. D. MURZAKOV, R. I. ARDASHOVA, V. N. POPOV, O. R. KOMAROV, et al. "Behavior of turbulized mixtures at the stage of inertial motion for different atwood numbers." Laser and Particle Beams 18, no. 2 (April 2000): 163–69. http://dx.doi.org/10.1017/s0263034600182023.

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Behavior of the turbulized mixtures at the stage of their inertial motion (with removed acceleration) has been studied. Turbulized mixtures were obtained at the contact boundary of two different density fluids as a result of the Rayleigh–Taylor instability (RTI) development. At some instant of time t*, the acceleration sign was changed and conditions for the mixture separation were created. Then at the instant of time t**, the acceleration was removed and the turbulized mixture continued to move under force of inertia. Experiments have been performed at the installations EKAP and SOM. At the stage of inertial motion, the average density distribution of substance in the mixture region and the width of the turbulized mixture region have been obtained. The data on the mixture region expansion at the stage of inertial motion have been obtained as well.

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Wycke, Marie-Anne, Gérard Coureaud, Thierry Thomas-Danguin, and Jean-Christophe Sandoz. "Configural perception of a binary olfactory mixture in honey bees, as in humans, rodents and newborn rabbits." Journal of Experimental Biology 223, no. 21 (October 12, 2020): jeb227611. http://dx.doi.org/10.1242/jeb.227611.

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ABSTRACTHow animals perceive and learn complex stimuli, such as mixtures of odorants, is a difficult problem, for which the definition of general rules across the animal kingdom remains elusive. Recent experiments conducted in human and rodent adults as well as newborn rabbits suggested that these species process particular odor mixtures in a similar, configural manner. Thus, the binary mixture of ethyl isobutyrate (EI) and ethyl maltol (EM) induces configural processing in humans, who perceive a mixture odor quality (pineapple) that is distinct from the quality of each component (strawberry and caramel). Similarly, rabbit neonates treat the mixture differently, at least in part, from its components. In the present study, we asked whether the properties of the EI.EM mixture extend to an influential invertebrate model, the honey bee Apis mellifera. We used appetitive conditioning of the proboscis extension response to evaluate how bees perceive the EI.EM mixture. In a first experiment, we measured perceptual similarity between this mixture and its components in a generalization protocol. In a second experiment, we measured the ability of bees to differentiate between the mixture and both of its components in a negative patterning protocol. In each experimental series, the performance of bees with this mixture was compared with that obtained with four other mixtures, chosen from previous work in humans, newborn rabbits and bees. Our results suggest that when having to differentiate mixture and components, bees treat the EI.EM in a robust configural manner, similarly to mammals, suggesting the existence of common perceptual rules across the animal kindgdom.

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Hoffmann, Ingo, Firoz Malayil Kalathil, Tobias Lopian, Didier Touraud, Orsolya Czakkel, Marie Plazanet, and Christiane Alba-Simionesco. "Unexpected molecular dynamics of ethanol in hydrogen-bonded binary mixtures, ethanol-octanol and ethanol-water." EPJ Web of Conferences 272 (2022): 01003. http://dx.doi.org/10.1051/epjconf/202227201003.

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In view of getting a quantitative picture of the dynamics in mixtures of hydrogen-bonded liquids, in particular the ternary water-ethanol-octanol, we examine in this paper the dynamics of two binary systems: ethanol-water and ethanol-octanol. Our multiscale investigation includes quasi-elastic neutron scattering for the characterization of the dynamics at the molecular scale, completed by NMR at the mesoscopic scale and eventually compared with macroscopic viscosity properties. We highlight the decrease of diffusivity in pure alcohols when increasing the lengthscale and conjecture its relation with the two processes measured in dielectric spectroscopy. While the behaviour of ethanol-water is well understood, unexpected inversion of the slowest component between the micro and the mesoscale are evidenced in the ethanol-octanol mixture. This effect could be at the origin of the negative viscosity excess in the mixture of alcohols.

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Journal articles on the topic 'Molecular mixture'

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