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Sample records for high-pressure vapor-liquid equilibria

  1. HIGH PRESSURE VAPOR-LIQUID EQUILIBRIA OF PALM FATTY ACIDS DISTILLATES-CARBON DIOXIDE SYSTEM

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    Nélio T. MACHADO

    1997-12-01

    Full Text Available Vapor-Liquid equilibria of palm fatty acids distillates/carbon dioxide system has been investigated experimentally at temperatures of 333, 353, and 373 K and pressures of 20, 23, 26, and 29 MPa using the static method. Experimental data for the quasi-binary system palm fatty acids distillates/carbon dioxide has been correlated with Redlich-Kwong-Aspen equation of state. Modeling shows good agreement with experimental data. Selectivity obtained indicates that supercritical carbon dioxide is a reasonable solvent for separating saturated (palmitic acid and unsaturated (oleic+linoleic acids fatty acids from palm fatty acids distillates in a continuous multistage countercurrent column.Foi investigado experimentalmente o equilíbrio líquido-vapor para o sistema Destilado Ácido de Óleo de Palma (PFAD/Dióxido de Carbono, nas temperaturas de 333, 353 e 373 K e pressões de 20, 23, 26 e 29 MPa, usando-se o método estático. Os dados experimentais do sistema pseudo-binário PFAD/CO2 foram correlacionados com a equação de estado de Redlich-Kwong do pacote computacional ASPEN. O modelo reproduz bem os resultados experimentais. A seletividade obtida indica que o CO2 supercrítico é um solvente razoável para a separação em coluna multi-estágio e contínua, do ácido graxo saturado (ácido palmítico daqueles insaturados (ácido oleico e ácido linoleico contidos no PFAD.

  2. High-pressure (vapor + liquid) equilibria in the (nitrogen + n-heptane) system

    Energy Technology Data Exchange (ETDEWEB)

    Garcia-Sanchez, Fernando [Laboratorio de Termodinamica, Programa de Ingenieria Molecular, Instituto Mexicano del Petroleo, Eje Central Lazaro Cardenas 152, 07730 Mexico, D.F. (Mexico)]. E-mail: fgarcias@imp.mx; Eliosa-Jimenez, Gaudencio [Laboratorio de Termodinamica, Programa de Ingenieria Molecular, Instituto Mexicano del Petroleo, Eje Central Lazaro Cardenas 152, 07730 Mexico, D.F. (Mexico); Silva-Oliver, Guadalupe [Laboratorio de Termodinamica, Programa de Ingenieria Molecular, Instituto Mexicano del Petroleo, Eje Central Lazaro Cardenas 152, 07730 Mexico, D.F. (Mexico); Godinez-Silva, Armando [Laboratorio de Termodinamica, Programa de Ingenieria Molecular, Instituto Mexicano del Petroleo, Eje Central Lazaro Cardenas 152, 07730 Mexico, D.F. (Mexico)

    2007-06-15

    In this work, new (vapor + liquid) equilibrium data for the (N{sub 2} + n-heptane) system were experimentally measured over a wide temperature range from (313.6 to 523.7) K and pressures up to 50 MPa. A static-analytic apparatus with visual sapphire windows and pneumatic capillary samplers was used in the experimental measurements. Equilibrium phase compositions and (vapor + liquid) equilibrium ratios are reported. The new results were compared with those reported by other authors. The comparison showed that the pressure-composition data reported in this work are less scattered than those determined by others. Hence, the results demonstrate the reliability of the experimental apparatus at high temperatures and pressures. The experimental data were represented with the PR and PC-SAFT equations of state by using one-fluid mixing rules and a single temperature independent interaction parameter. Results of the representation showed that the PC-SAFT equation was superior to the PR equation in correlating the experimental data of the (N{sub 2} + n-heptane) system.

  3. Measurement and modeling of high-pressure (vapor + liquid) equilibria of (CO{sub 2} + alkanol) binary systems

    Energy Technology Data Exchange (ETDEWEB)

    Bejarano, Arturo; Gutierrez, Jorge E. [Departamento de Ingenieria Quimica y Ambiental, Universidad Tecnica Federico Santa Maria, Avda. Espana 1680, Valparaiso (Chile); Araus, Karina A. [Departamento de Ingenieria Quimica y Bioprocesos, Pontificia Universidad Catolica de Chile, Avda. Vicuna Mackenna 4860, Macul, Santiago (Chile); Fuente, Juan C. de la, E-mail: juan.delafuente@usm.c [Departamento de Ingenieria Quimica y Ambiental, Universidad Tecnica Federico Santa Maria, Avda. Espana 1680, Valparaiso (Chile); Centro Regional de Estudios en Alimentos Saludables, Blanco 1623, Valparaiso (Chile)

    2011-05-15

    Research highlights: (Vapor + liquid) equilibria of three (CO{sub 2} + C{sub 5} alcohol) binary systems were measured. Complementary data are reported at (313, 323 and 333) K and from (2 to 11) MPa. No liquid immiscibility was observed at the temperatures and pressures studied. Experimental data were correlated with the PR-EoS and the van de Waals mixing rules. Correlation results showed relative deviations {<=}8 % (liquid) and {<=}2 % (vapor). - Abstract: Complementary isothermal (vapor + liquid) equilibria data are reported for the (CO{sub 2} + 3-methyl-2-butanol), (CO{sub 2} + 2-pentanol), and (CO{sub 2} + 3-pentanol) binary systems at temperatures of (313, 323, and 333) K, and at pressure range of (2 to 11) MPa. For all (CO{sub 2} + alcohol) systems, it was visually monitored that there was no liquid immiscibility at the temperatures and pressures studied. The experimental data were correlated with the Peng-Robinson equation of state using the quadratic mixing rules of van der Waals with two adjustable parameters. The calculated (vapor + liquid) equilibria compositions were found to be in good agreement with the experimental data with deviations for the mole fractions <8% and <2% for the liquid and vapor phase, respectively.

  4. High-pressure vapor-liquid equilibria of systems containing ethylene glycol, water and methane - Experimental measurements and modeling

    DEFF Research Database (Denmark)

    Folas, Georgios; Berg, Ole J.; Solbraa, Even;

    2007-01-01

    This work presents new experimental phase equilibrium measurements of the binary MEG-methane and the ternary MEG-water-methane system at low temperatures and high pressures which are of interest to applications related to natural gas processing. Emphasis is given to MEG and water solubility...... measurements in the gas phase. The CPA and SRK EoS, the latter using either conventional or EoS/G(E) mixing rules are used to predict the solubility of the heavy components in the gas phase. It is concluded that CPA and SRK using the Huron-Vidal mixing rule perform equally satisfactory, while CPA requires...

  5. MODELING VAPOR LIQUID EQUILIBRIUM OF IONIC LIQUIDS plus GAS BINARY SYSTEMS AT HIGH PRESSURE WITH CUBIC EQUATIONS OF STATE

    OpenAIRE

    Freitas, ACD; Cunico, LP; M. Aznar; Guirardello,R.

    2013-01-01

    Ionic liquids (IL) have been described as novel environmentally benign solvents because of their remarkable characteristics. Numerous applications of these solvents continue to grow at an exponential rate. In this work, high pressure vapor liquid equilibria for 17 different IL + gas binary systems were modeled at different temperatures with Peng-Robinson (PR) and Soave-Redlich-Kwong (SRK) equations of state, combined with the van der Waals mixing rule with two binary interaction parameters (v...

  6. Modeling of Vapor-Liquid-Solid Equilibria in Acidic Aqueous Solutions

    DEFF Research Database (Denmark)

    Christensen, Søren Gregers; Thomsen, Kaj

    2003-01-01

    The phase behavior (vapor - liquid equilibria (VLE) and solid - liquid equilibria (SLE)) and thermal properties of aqueous solutions of ions like (K+, Na+, NH4+, Ca2+, Cl-) in the presence of phosphoric acid (H3PO4, H2PO4-, HPO42- ) and nitric acid (HNO3, NO3-) are described by means of the Exten......The phase behavior (vapor - liquid equilibria (VLE) and solid - liquid equilibria (SLE)) and thermal properties of aqueous solutions of ions like (K+, Na+, NH4+, Ca2+, Cl-) in the presence of phosphoric acid (H3PO4, H2PO4-, HPO42- ) and nitric acid (HNO3, NO3-) are described by means...

  7. Vapor-Liquid Equilibria Using the Gibbs Energy and the Common Tangent Plane Criterion

    Science.gov (United States)

    Olaya, Maria del Mar; Reyes-Labarta, Juan A.; Serrano, Maria Dolores; Marcilla, Antonio

    2010-01-01

    Phase thermodynamics is often perceived as a difficult subject with which many students never become fully comfortable. The Gibbsian geometrical framework can help students to gain a better understanding of phase equilibria. An exercise to interpret the vapor-liquid equilibrium of a binary azeotropic mixture, using the equilibrium condition based…

  8. Vapor-Liquid-Solid Equilibria of Sulfur Dioxide in Aqueous Electrolyte Solutions

    DEFF Research Database (Denmark)

    Pereda, Selva; Thomsen, Kaj; Rasmussen, Peter

    2000-01-01

    The Extended UNIQUAC model for electrolyte systems, combined with the Soave-Redlich-Kwong equation of state is used to describe the complex vapor-liquid-solid equilibria of sulfur dioxide in electrolyte solutions. Model parameters based on 1500 experimental data points are presented. The paramete...

  9. Thermodynamic models for vapor-liquid equilibria of nitrogen + oxygen + carbon dioxide at low temperatures

    Science.gov (United States)

    Vrabec, Jadran; Kedia, Gaurav Kumar; Buchhauser, Ulrich; Meyer-Pittroff, Roland; Hasse, Hans

    2009-02-01

    For the design and optimization of CO 2 recovery from alcoholic fermentation processes by distillation, models for vapor-liquid equilibria (VLE) are needed. Two such thermodynamic models, the Peng-Robinson equation of state (EOS) and a model based on Henry's law constants, are proposed for the ternary mixture N 2 + O 2 + CO 2. Pure substance parameters of the Peng-Robinson EOS are taken from the literature, whereas the binary parameters of the Van der Waals one-fluid mixing rule are adjusted to experimental binary VLE data. The Peng-Robinson EOS describes both binary and ternary experimental data well, except at high pressures approaching the critical region. A molecular model is validated by simulation using binary and ternary experimental VLE data. On the basis of this model, the Henry's law constants of N 2 and O 2 in CO 2 are predicted by molecular simulation. An easy-to-use thermodynamic model, based on those Henry's law constants, is developed to reliably describe the VLE in the CO 2-rich region.

  10. Thermodynamic Models for Vapor-Liquid Equilibria of Nitrogen+Oxygen+Carbon Dioxide at Low Temperatures

    CERN Document Server

    Vrabec, J; Buchhauser, U; Meyer-Pittroff, R; Hasse, H

    2009-01-01

    For the design and optimization of CO2 recovery from alcoholic fermentation processes by distillation, models for vapor-liquid equilibria (VLE) are needed. Two such thermodynamic models, the Peng-Robinson equation of state (EOS) and a model based on Henry's law constants, are proposed for the ternary mixture N2+O2+CO2. Pure substance parameters of the Peng-Robinson EOS are taken from the literature, whereas the binary parameters of the Van der Waals one-fluid mixing rule are adjusted to experimental binary VLE data. The Peng-Robinson EOS describes both binary and ternary experimental data well, except at high pressures approaching the critical region. A molecular model is validated by simulation using binary and ternary experimental VLE data. On the basis of this model, the Henry's law constants of N2 and O2 in CO2 are predicted by molecular simulation. An easy-to-use thermodynamic model, based on those Henry's law constants, is developed to reliably describe the VLE in the CO2-rich region.

  11. Modeling vapor liquid equilibrium of ionic liquids + gas binary systems at high pressure with cubic equations of state

    Directory of Open Access Journals (Sweden)

    A. C. D. Freitas

    2013-03-01

    Full Text Available Ionic liquids (IL have been described as novel environmentally benign solvents because of their remarkable characteristics. Numerous applications of these solvents continue to grow at an exponential rate. In this work, high pressure vapor liquid equilibria for 17 different IL + gas binary systems were modeled at different temperatures with Peng-Robinson (PR and Soave-Redlich-Kwong (SRK equations of state, combined with the van der Waals mixing rule with two binary interaction parameters (vdW-2. The experimental data were taken from the literature. The optimum binary interaction parameters were estimated by minimization of an objective function based on the average absolute relative deviation of liquid and vapor phases, using the modified Simplex algorithm. The solubilities of all gases studied in this work decrease as the temperature increases and increase with increasing pressure. The correlated results were highly satisfactory, with average absolute relative deviations of 2.10% and 2.25% for PR-vdW-2 and SRK-vdW-2, respectively.

  12. Isobaric vapor-liquid equilibria in the system methyl propanoate + n-butyl alcohol

    Energy Technology Data Exchange (ETDEWEB)

    Susial, P.; Ortega, J. (Univ. de Las Palmas de Gran Canaria, Canary Islands (Spain). Lab. de Termodinamica y Fisicoquimica)

    1993-10-01

    Isobaric vapor-liquid equilibria were determined at 74.66, 101.32, and 127.99 kPa for binary mixtures containing methyl propanoate + n-butyl alcohol by using a dynamic still with vapor and liquid circulation. No azeotrope was detected. The data were found to be thermodynamically consistent according to the point to point test. Application of the group-contribution models ASOG, UNIFAC, and modified UNIFAC to the activity coefficients at the three pressures studied gives average errors of less than 10%, 11%, and 3%, respectively.

  13. Experimental vapor-liquid equilibria data for binary mixtures of xylene isomers

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    W.L. Rodrigues

    2005-09-01

    Full Text Available Separation of aromatic C8 compounds by distillation is a difficult task due to the low relative volatilities of the compounds and to the high degree of purity required of the final commercial products. For rigorous simulation and optimization of this separation, the use of a model capable of describing vapor-liquid equilibria accurately is necessary. Nevertheless, experimental data are not available for all binaries at atmospheric pressure. Vapor-liquid equilibria data for binary mixtures were isobarically obtained with a modified Fischer cell at 100.65 kPa. The vapor and liquid phase compositions were analyzed with a gas chromatograph. The methodology was initially tested for cyclo-hexane+n-heptane data; results obtained are similar to other data in the literature. Data for xylene binary mixtures were then obtained, and after testing, were considered to be thermodynamically consistent. Experimental data were regressed with Aspen Plus® 10.1 and binary interaction parameters were reported for the most frequently used activity coefficient models and for the classic mixing rules of two cubic equations of state.

  14. Vapor-liquid Phase Equilibria for CO2+Tertpentanol Binary System at Elevated Pressures

    Institute of Scientific and Technical Information of China (English)

    WANG Lin; LUO Jian-cheng; YANG Hao; CHEN Kai-xun

    2011-01-01

    Vapor-liquid phase equilibrium data of tertpentanol in carbon dioxide were measured at temperatures of 313.4,323.4,333.5 and 343.5 K and in the pressure range of 4.56-11.44 MPa.The phase equilibium apparatus used in the work was a variable-volume high-pressure cell.The experimental data were reasonably correlated with Peng-Robinson equation of state(PR-EOS) together with van der Waals-2 two-parameter mixing rules.Henry's Law constants and partial molar volumes of CO2 at infinite dilution were estimated with Krichevsky-Kasarnovsky equation,and Henry's Law constants increase with increasing temperature,however,partial molar volumes of CO2 at infinite dilution are negative whose magnitudes decrease with temperature.Partial molar volumes of CO2 and tertpentanol in liquid phase at equilibrium were calculated.

  15. High Pressure Vapor-Liquid Equilibrium of Supercritical Carbon Dioxide + n-Hexane System

    Institute of Scientific and Technical Information of China (English)

    YU Jinglin; TIAN Yiling; ZHU Rongjiao; LIU Zhihua

    2006-01-01

    Vapor-liquid equilibrium data of supercritical carbon dioxide + n-hexane system were measured at 313.15 K,333.15 K,353.15 K,and 373.15 K and their molar volumes and densities were measured both in the subcritical and supercritical regions ranging from 2.15 to 12.63 MPa using a variable-volume autoclave.The thermodynamic properties including mole fractions,densities,and molar volumes of the system were calculated with an equation of state by Heilig and Franck,in which a repulsion term and a square-well potential attraction term for intermolecular interaction was used.The pairwise combination rule was used to calculate the square-well molecular interaction potential and three adjustable parameters (ω,kε,kσ) were obtained.The Heilig-Franck equation of state is found to have good correlation with binary vapor-liquid equilibrium data of the carbon dioxide + n-hexane system.

  16. Isobaric (vapor + liquid) equilibria of 1-ethyl-3-methylimidazolium ethylsulfate plus (propionaldehyde or valeraldehyde): Experimental data and prediction

    Energy Technology Data Exchange (ETDEWEB)

    Alvarez, Victor H. [School of Chemical Engineering, University of Campinas (UNICAMP), Av. Albert Einstein 500, 13083-852 Campinas, SP (Brazil); Mattedi, Silvana [Chemical Engineering Department, Polytechnic School, Federal University of Bahia (UFBA), R. Aristides Novis 2, 40210-630 Salvador, BA (Brazil); Aznar, Martin, E-mail: maznar@feq.unicamp.b [School of Chemical Engineering, University of Campinas (UNICAMP), Av. Albert Einstein 500, 13083-852 Campinas, SP (Brazil)

    2011-06-15

    Research highlights: We report density, refraction index, and VLE for (propionaldehyde or valeraldehyde) + [emim][EtSO{sub 4}]. The Peng-Robinson + Wong-Sandler + COSMO-SAC model was used to predict density and VLE. The densities were predicted with deviations below than 2.3%. The experimental VLE was predicted with deviations below than 1.6%. - Abstract: This paper reports the density, refraction index, and (vapor + liquid) equilibria (VLE) for binary systems {l_brace}aldehyde + 1-ethyl-3-methylimidazolium ethylsulfate ([emim][EtSO{sub 4}]){r_brace}: {l_brace}propionaldehyde + [emim][EtSO{sub 4}]{r_brace} and {l_brace}valeraldehyde + [emim][EtSO{sub 4}]{r_brace}. The uncertainties for the temperature, pressure, and compositions measurements for the phase equilibria are {+-}0.1 K, {+-}0.01 kPa and {+-}0.0004, respectively. A qualitative analysis of the variation of the properties with changes in solvent and temperature was performed. The Peng-Robinson equation of state (PR EoS), coupled with the Wong-Sandler mixing rule (WS), is used to describe the experimental data. To calculate activity coefficients we used three different models: NRTL, UNIQUAC, and COSMO-SAC. Since the predictive liquid activity coefficient model COSMO-SAC is used in the Wong-Sandler mixing rule, the resulting thermodynamic model is a completely predictive one. The prediction results for the density and for the (vapor + liquid) equilibria have a deviation lower than 2.3% and 1.6%, respectively. The (vapor + liquid) equilibria predictions show a good description for the propionaldehyde system and only a qualitative description for the valeraldehyde system.

  17. High-pressure vapor-liquid equilibrium data for CO2-orange peel oil

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    G.R. Stuart

    2000-06-01

    Full Text Available Recently, there has been a growing interest in fractionating orange peel oil by the use of supercritical carbon dioxide (SCCO2. However, progress in this area has been hindered by the lack of more comprehensive work concerning the phase equilibrium behavior of the SCCO2-orange peel oil system. In this context, the aim of this work is to provide new phase equilibrium data for this system over a wide range of temperatures and pressures, permitting the construction of coexistence PT-xy curves as well as the P-T diagram. The experiments were performed in a high-pressure variable-volume view cell in the temperature range of 50-70ºC from 70 to 135 atm and in the CO2 mass fraction composition range of 0.35-0.98. Based on the experimental phase equilibrium results, appropriate operating conditions can be set for high-pressure fractionation purposes.

  18. Experimental measurements of vapor-liquid equilibria of the H2O + CO2 + CH4 ternary system

    Science.gov (United States)

    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.

  19. Experimental methods for phase equilibria at high pressures.

    Science.gov (United States)

    Dohrn, Ralf; Fonseca, José M S; Peper, Stephanie

    2012-01-01

    Knowledge of high-pressure phase equilibria is crucial in many fields, e.g., for the design and optimization of high-pressure chemical and separation processes, carbon capture and storage, hydrate formation, applications of ionic liquids, and geological processes. This review presents the variety of methods to measure phase equilibria at high pressures and, following a classification, discusses the measurement principles, advantages, challenges, and error sources. Examples of application areas are given. A detailed knowledge and understanding of the different methods is fundamental not only for choosing the most suitable method for a certain task but also for the evaluation of experimental data. The discrepancy between the (sometimes low) true accuracy of published experimental data and the (high) accuracy claimed by authors is addressed. Some essential requirements for the generation of valuable experimental results are summarized.

  20. Vapor-Liquid Phase Equilibria for Carbon Dioxide-I- Isopentanol Binary System at Elevated Pressure%Vapor-Liquid Phase Equilibria for Carbon Dioxide-I- Isopentanol Binary System at Elevated Pressure

    Institute of Scientific and Technical Information of China (English)

    王琳; 曹丰璞; 刘珊珊; 杨浩

    2011-01-01

    High-pressure vapor-liquid phase equilibrium data for carbon dioxide+ isopentanol were measured at tempera- tures of 313.2, 323.1, 333.5 and 343.4 K in the pressure range of 4.64 to 12.71 MPa in a variable-volume high-pressure visual cell. The experimental data were well correlated with Peng-Robinson equation of state (PR-EOS) together with van der Waals-2 two-parameter mixing rule, and the binary interaction parameters were obtained. Henry coefficients and partial molar volumes of CO2 at infinite dilution were estimated based on Krichevsky-Kasarnovsky equation, and Henry coefficients increase with increasing temperature, however, partial molar volumes of CO2 at infinite dilution are negative and the magnitudes decrease with temperature.

  1. A Modified Mixing Rule for PSRK Model and Application for the Prediction of Vapor-Liquid Equilibria of Polymer Solutions

    Institute of Scientific and Technical Information of China (English)

    李敏; 王利生; J.Gmehling

    2004-01-01

    To extend the PSRK (predictive Soave-Redlich-Kwong equation of state) model to vapor-liquid equilibria of polymer solutions, a new EOS-gE mixing rule is applied in which the term ∑xiln(b/bi) in the PSRK mixing rule for the parameter a, and the combinatorial part in the original universal functional activity coefficient (UNIFAC) model are cancelled. To take into account the free volume contribution to the excess Gibbs energy in polymer solution, a quadratic mixing rule for the cross co-volume bij with an exponent equals to 1/2 is applied [bij1/2=1/2(bi1/2+bj1/2)]. The literature reported Soave-Redlich-Kwong equation of state (SRK EOS) parameters of i3 - 2- pure polymer are employed. The PSRK model with the modified mixing rule is used to predict the vapor-liquid equilibrium (VLE) of 37 solvent-polymer systems over a large range of temperature and pressure with satisfactory results.

  2. Vapor-liquid (VLE) and liquid-liquid (LLE) phase equilibria calculations for polystyrene plus methyleyclohexane and polystyrene plus cyclohexane solutions

    DEFF Research Database (Denmark)

    Wilczura-Wachnik, H.; Jonsdottir, Svava Osk

    2006-01-01

    This paper presents the vapor-liquid (VLE) and liquid-liquid (LLE) phase equilibria predictions for polystyrene in two theta solvents: cyclohexane and methylcyclohexane. VLE calculations were performed with the Elbro free volume method and a modified version of the PC-SAFT method, as well...

  3. New apparatus to perform fast determinations of mixture vapor-liquid equilibria up to 10 MPa and 423 K

    Science.gov (United States)

    Laugier, S.; Richon, D.

    1986-03-01

    A new apparatus to measure vapor-liquid equilibria of mixture has been designed to work up to 10 MPa and 423 K. This apparatus makes it possible to take reproducible and representative samples and inject them directly into a chromatographic circuit {the same requirements were already satisfied by another apparatus described in a previous paper [P. Figuiére, J. F. Hom, S. Laugier, H. Renon, D. Richon, and H. Szwarc, AIChE J. 26, 872 (1980)]}. The use of the new apparatus is very simple. Comparisons with data from Kay and Albert [Ind. Eng. Chem. 48, 422 (1956)] reveal a strong similarity in the whole pressure range. Measurements in the critical region do not involve significant experimental difficulty.

  4. Prediction of vapor-liquid equilibria for the alcohol + glycerol systems using UNIFAC and modified UNIFAC (Dortmund)

    Science.gov (United States)

    Hartanto, Dhoni; Mustain, Asalil; Nugroho, Febry Dwi

    2017-03-01

    The vapor-liquid equilibria for eight systems of alcohols + glycerol at 101.325 kPa have been predicted in this study using UNIFAC and Modified UNIFAC (Dortmund) group contribution methods. The investigated alcohols were methanol, ethanol, 1-propanol, 2-propanol, 1-butanol, 2-butanol, 2-methyl-1-propanol and 2-methyl-2-propanol. In order to study the accuracy of both contribution methods, the predicted data obtained from both approaches were compared to the experimental data from the literature. The prediction accuracy using modified UNIFAC (Dortmund) give better results compared to the UNIFAC method for (ethanol, 1-propanol, 2-propanol and 1-butanol) + glycerol but UNIFAC method show better accuracy for methanol + glycerol system. In addition, the influences of carbon chain length on the phase behaviours of alcohol + glycerol systems were also discussed as well.

  5. Correlation for fitting multicomponent vapor-liquid equilibria data and prediction of azeotropic behavior

    Directory of Open Access Journals (Sweden)

    Khalid Farhod Chasib Al-Jiboury

    2007-01-01

    Full Text Available Correlation equations for expressing the boiling temperature as direct function of liquid composition have been tested successfully and applied for predicting azeotropic behavior of multicomponent mixtures and the kind of azeotrope (minimum, maximum and saddle type using modified correlation of Gibbs-Konovalov theorem. Also, the binary and ternary azeotropic point have been detected experimentally using graphical determination on the basis of experimental binary and ternary vapor-liquid equilibrium data.In this study, isobaric vapor-liquid equilibrium for two ternary systems: “1-Propanol – Hexane – Benzene” and its binaries “1-Propanol – Hexane, Hexane – Benzene and 1-Propanol – Benzene” and the other ternary system is “Toluene – Cyclohexane – iso-Octane (2,2,4-Trimethyl-Pentane” and its binaries “Toluene – Cyclohexane, Cyclohexane – iso-Octane and Toluene – iso-Octane” have been measured at 101.325 KPa. The measurements were made in recirculating equilibrium still with circulation of both the vapor and liquid phases. The ternary system “1-Propanol – Hexane – Benzene” which contains polar compound (1-Propanol and the two binary systems “1-Propanol – Hexane and 1-Propanol – Benzene” form a minimum azeotrope, the other ternary system and the other binary systems do not form azeotrope.All the data passed successfully the test for thermodynamic consistency using McDermott-Ellis test method (McDermott and Ellis, 1965.The maximum likelihood principle is developed for the determination of correlations parameters from binary and ternary vapor-liquid experimental data which provides a mathematical and computational guarantee of global optimality in parameters estimation for the case where all the measured variables are subject to errors and the non ideality of both vapor and liquid phases for the experimental data for the ternary and binary systems have been accounted.The agreement between prediction and experimental data is

  6. Simulation of the high-pressure phase equilibria of hydrocarbon-water/brine systems

    DEFF Research Database (Denmark)

    Zuo, You-Xiang; Stenby, Erling Halfdan; Guo, Tian-Min

    1996-01-01

    The major objectives of this work are: (1) extend the modified Patel-Teja (MPT) equation of state proposed for aqueous electrolyte systems (Zuo and Guo, 1991) to describe the liquid-liquid and vapor-liquid-liquid equilibria of hydrocarbon-water/brine systems through introducing an unconventional ...

  7. Measurement and correlation of vapor-liquid equilibria for a binary system containing 1-butyl-3-methylimidazolium tridecafluorohexyl sulfonate and carbon dioxide

    Energy Technology Data Exchange (ETDEWEB)

    Hong, Soon Kang; Park, Yoon Kook [Hongik University, Sejong (Korea, Republic of)

    2016-01-15

    Using a high-pressure variable-volume view cell, the vapor-liquid equilibria of the binary system CO{sub 2} and 1-butyl-3-methylimidazolium tridecafluorohexylsulfonate ([BMIM][TDfO]) were determined. The CO{sub 2} mole fraction ranged from 0.104 to 0.952 over a temperature range of 298.2-323.2 K. Both the Peng-Robinson and Soave-Redlich- Kwong equations of state were applied with two different mixing rules to correlate with the experimentally obtained results. Increasing the alkyl chain length in perfluorinated sulfonate anion mother structure from methyl to hexyl markedly increased the CO{sub 2} solubility. To investigate the effect of the number of fluorine atoms in the anion on the phase behavior of imidazolium-based ionic liquid, these experimental results were then compared with those reported in previous experimental studies of 1-alkyl-3-methylimidazolium cations-including ionic liquid+CO{sub 2} binary system.

  8. Vapor-liquid phase equilibria of water modelled by a Kim-Gordon potential

    Energy Technology Data Exchange (ETDEWEB)

    Maerzke, K A; McGrath, M J; Kuo, I W; Tabacchi, G; Siepmann, J I; Mundy, C J

    2009-03-16

    Gibbs ensemble Monte Carlo simulations were carried out to investigate the properties of a frozen-electron-density (or Kim-Gordon, KG) model of water along the vapor-liquid coexistence curve. Because of its theoretical basis, such a KG model provides for seamless coupling to Kohn-Sham density functional theory for use in mixed quantum mechanics/molecular mechanics (QM/MM) implementations. The Gibbs ensemble simulations indicate rather limited transferability of such a simple KG model to other state points. Specifically, a KG model that was parameterized by Barker and Sprik to the properties of liquid water at 300 K, yields saturated vapor pressures and a critical temperature that are significantly under- and over-estimated, respectively.

  9. Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles

    Energy Technology Data Exchange (ETDEWEB)

    McGrath, M; Siepmann, J I; Kuo, I W; Mundy, C J; Vandevondele, J; Sprik, M; Hutter, J; Mohamed, F; Krack, M; Parrinello, M

    2004-10-20

    Efficient Monte Carlo algorithms are combined with the Quickstep energy routines of CP2K to develop a program that allows for Monte Carlo simulations in the canonical, isobaric-isothermal, and Gibbs ensembles using a first principles description of the physical system. Configurational-bias Monte Carlo techniques and pre-biasing using an inexpensive approximate potential are employed to increase the sampling efficiency and to reduce the frequency of expensive ab initio energy evaluations. The new Monte Carlo program has been validated through extensive comparison with molecular dynamics simulations using the programs CPMD and CP2K. Preliminary results for the vapor-liquid coexistence properties (T = 473 K) of water using the Becke-Lee-Yang-Parr exchange and correlation energy functionals, a triple-zeta valence basis set augmented with two sets of d-type or p-type polarization functions, and Goedecker-Teter-Hutter pseudopotentials are presented. The preliminary results indicate that this description of water leads to an underestimation of the saturated liquid density and heat of vaporization and, correspondingly, an overestimation of the saturated vapor pressure.

  10. High-pressure phase equilibria for the carbon dioxide + 3-pentanol and carbon dioxide + 3-pentanol + water systems

    Energy Technology Data Exchange (ETDEWEB)

    Lee, H.S.; Mun, S.Y.; Lee, H. [Korea Advanced Inst. of Science and Technology, Taejon (Korea, Republic of). Dept. of Chemical Engineering

    1999-05-01

    High-pressure vapor-liquid equilibria for the binary carbon dioxide + 3-pentanol system were measured at 313.2 K. The phase equilibrium apparatus used in this work was of the circulation type in which the coexisting phases were recirculated, on-line sampled, and analyzed. The critical pressure and corresponding mole fraction of carbon dioxide at 313.2 K were found to be 8.22 MPa and 0.974, respectively, for this binary system. The phase equilibria for the ternary carbon dioxide + 3-pentanol + water system were also measured at 313.2 K and pressures of 2.00, 4.00, 6.00, 8.00, and 8.25 MPa. This ternary system showed the liquid-liquid-vapor (LLV) phase behavior over the range of pressure up to the critical pressure of 8.25 MPa. The binary equilibrium data were all reasonably well-correlated with the Redlich-Kwong, Soave-Redlich-Kwong, Peng-Robinson, and Patel-Teja equations of state incorporated with the eight different mixing rules: the van der Waals, Panagiotopoulos-Reic, and six modified Huron-Vidal mixing rules with UNIQUAC parameters. For the prediction of high-pressure phase equilibria for the systems containing carbon dioxide and alcohols, the SRK-MHV2 might reproduce many features of the measured behavior although further tests are needed with other systems.

  11. Extension of LCVM-type mixing rule to three-parameter equations of state for vapor-liquid equilibria of mixtures

    Institute of Scientific and Technical Information of China (English)

    HAN Xiao-hong; CHEN Guang-ming; WANG Qin; CUI Xiao-long

    2005-01-01

    In this paper, the LCVM mixing rule is extended to the multi-parameter equations of state by combining infinite-pressure and zero-pressure mixing rule models. The new LCVM-type mixing rule, coupled with Patel-Teja equation of state(EOS) is applied for vapor-liquid equilibria of different polar and non-polar systems in which the NRTL activity coefficient model is used to calculate the excess Gibbs free energy. The tested results agree well with existing experimental data within a wide range of temperatures and pressures. In comparison with the Van der Waals mixing rule, the new mixing rule gives much better correlations for the vapor-liquid equilibria of non-polar and polar systems.

  12. High-pressure fluid-phase equilibria: Experimental methods and systems investigated (2005-2008)

    DEFF Research Database (Denmark)

    Fonseca, José; Dohrn, Ralf; Peper, Stephanie

    2011-01-01

    A review of systems is given, for which experimental high-pressure phase-equilibrium data were published in the period between 2005 and 2008, continuing a series of reviews. To find candidates for articles that are of interest for this survey a three-stage search strategy was used including...... a systematic search of the contents of the 17 most important journals of the field. Experimental methods for the investigation of high-pressure phase equilibria were classified, described and illustrated using examples from articles of the period between 2005 and 2008. For the systems investigated......, the reference, the temperature and pressure range of the data, and the experimental method used for the measurements is given in 54 tables. Vapor–liquid equilibria, liquid–liquid equilibria, vapor–liquid–liquid equilibria, solid–liquid equilibria, solid–vapor equilibria, solid–vapor–liquid equilibria, critical...

  13. Vapor-liquid (VLE) and liquid-liquid (LLE) phase equilibria calculations for polystyrene plus methyleyclohexane and polystyrene plus cyclohexane solutions

    DEFF Research Database (Denmark)

    Wilczura-Wachnik, H.; Jonsdottir, Svava Osk

    2006-01-01

    This paper presents the vapor-liquid (VLE) and liquid-liquid (LLE) phase equilibria predictions for polystyrene in two theta solvents: cyclohexane and methylcyclohexane. VLE calculations were performed with the Elbro free volume method and a modified version of the PC-SAFT method, as well...... as with three UNIFAC type group contribution models: Entropic Free Volume + UNIFAC VLE 1 coeff., Entropic Free Volume + UNIFAC VLE 2coeff., and Oishi-Prausnitz + UNIFAC VLE 2coeff. Solvent activities were calculated for the polystyrene + cyclohexane and polystyrene + methylcyclohcxane solutions, and compared...

  14. Isothermal Vapor-liquid Equilibria for the Binary Mixtures of 3-Methylpentane with Ethylene Glycol Monopropyl Ether and Ethylene Glycol Isopropyl Ether

    Energy Technology Data Exchange (ETDEWEB)

    Hyeong, Seonghoon; Jang, Sunghyun; Kim, Hwayong [Seoul National University, Seoul (Korea, Republic of)

    2015-02-15

    Isothermal vapor liquid equilibria for the binary system of 3-methylpentane with ethylene glycol monopropyl ether (C{sub 3}E{sub 1}) and ethylene glycol isopropyl ether (iC{sub 3}E{sub 1}) were measured at 303.15, 318.15, and 333.15K. In our previous work, phase equilibria for the binary system of C{sub 3}E{sub 1} mixtures were investigated according to the chain length of alkane, alcohol or those isomer. But in this study, we discussed the different effect of C{sub 3}E{sub 1} and its isomer, iC{sub 3}E{sub 1}, on the phase equilibria. The measured systems were correlated with a Peng-Robinson equation of state (PR EOS) combined with Wong-Sandler mixing rule for the vapor phase, and NRTL, UNIQUAC, and Wilson activity coefficient models for the liquid phase. All the measured systems showed good agreement with the correlation results. And it was found that the phase equilibria showed very little difference between the iC{sub 3}E{sub 1} mixture system and the C{sub 3}E{sub 1} mixture system.

  15. Isobaric vapor-liquid equilibria in the systems methyl 1,1-dimethylethyl ether + hexane and + heptane

    Energy Technology Data Exchange (ETDEWEB)

    Wisniak, J.; Magen, E.; Shachar, M.; Zeroni, I.; Segura, H. [Ben-Gurion Univ. of the Negev, Beer-Sheva (Israel). Dept. of Chemical Engineering; Reich, R. [Univ. de Concepcion (Chile). Dept. of Chemical Engineering

    1997-03-01

    The vapor-liquid equilibrium at 94 kPa has been determined for the binary systems of methyl 1,1-dimethylethyl ether (MTBE) with hexane and with heptane. Both systems deviate slightly from ideal behavior, can be described as regular solutions, and do not present an azeotrope. The activity coefficients and boiling point of the solutions were correlated with its composition by the Redlich-Kister, Wohl, Wilson, UNIQUAC, NRTL, and Wisniak-Tamir equations.

  16. Calculation of H2O-NH3-CO2 Vapor Liquid Equilibria at High Concentration Conditions

    Institute of Scientific and Technical Information of China (English)

    魏顺安; 张红晶

    2004-01-01

    A vapor liquid equilibrium model and its related interactive energy parameters based on UNIQUAC model for the H2O-NH3-CO2 system without solid phase at the conditions of temperature from 30℃ to 90℃, pressure from 0.1 MPa to 0.4 MPa, and the maximum NH3 mass fraction up to 0.4 are provided. This model agrees with experimental data well (average relative error < 1%) and is useful for analysis of industrial urea production.

  17. Vapor-liquid equilibria of coal-derived liquids; 3: Binary systems with tetralin at 200 mmHg

    Energy Technology Data Exchange (ETDEWEB)

    Blanco, B.; Beltran, S.; Cabezas, J.L. (University Coll., Burgos (Spain). Dept. of Chemical Engineering); Coca, J. (Univ. of Oviedo (Spain). Dept. of Chemical Engineering)

    1994-01-01

    Isobaric vapor-liquid equilibrium data are reported for binary systems of tetralin with p-xylene, [gamma]-picoline, piperidine, and pyridine; all systems were measured at 26.66 kPa (200 mmHg) with a recirculation still. Liquid-phase activity coefficients were correlated using the Van Laar, Wilson, NRTL, and UNIQUAC equations. Vapor-phase nonidealities were found negligible under the experimental conditions of this work, and deviations of the liquid phase from the ideal behavior, as described by Raoult's law, were found to be slightly positive for all the systems.

  18. High-pressure fluid phase equilibria phenomenology and computation

    CERN Document Server

    Deiters, Ulrich K

    2012-01-01

    The book begins with an overview of the phase diagrams of fluid mixtures (fluid = liquid, gas, or supercritical state), which can show an astonishing variety when elevated pressures are taken into account; phenomena like retrograde condensation (single and double) and azeotropy (normal and double) are discussed. It then gives an introduction into the relevant thermodynamic equations for fluid mixtures, including some that are rarely found in modern textbooks, and shows how they can they be used to compute phase diagrams and related properties. This chapter gives a consistent and axiomatic approach to fluid thermodynamics; it avoids using activity coefficients. Further chapters are dedicated to solid-fluid phase equilibria and global phase diagrams (systematic search for phase diagram classes). The appendix contains numerical algorithms needed for the computations. The book thus enables the reader to create or improve computer programs for the calculation of fluid phase diagrams. introduces phase diagram class...

  19. Prediciton of high-pressure vapor liquid equilibrium of six binary systems, carbon dioxide with six esters, using an artificial neural network model

    Directory of Open Access Journals (Sweden)

    C. Si-Moussa

    2008-03-01

    Full Text Available Artificial neural networks are applied to high-pressure vapor liquid equilibrium (VLE related literature data to develop and validate a model capable of predicting VLE of six CO2-ester binaries (CO2-ethyl caprate, CO2-ethyl caproate, CO2-ethyl caprylate, CO2-diethyl carbonate, CO2-ethyl butyrate and CO2-isopropyl acetate. A feed forward, back propagation network is used with one hidden layer. The model has five inputs (two intensive state variables and three pure ester properties and two outputs (two intensive state variables.The network is systematically trained with 112 data points in the temperature and pressure ranges (308.2-328.2 K, (1.665-9.218 MPa respectively and is validated with 56 data points in the temperature range (308.2-328.2 K. Different combinations of network architecture and training algorithms are studied. The training and validation strategy is focused on the use of a validation agreement vector, determined from linear regression analysis of the plots of the predicted versus experimental outputs, as an indication of the predictive ability of the neural network model. Statistical analyses of the predictability of the optimised neural network model show excellent agreement with experimental data (a coefficient of correlation equal to 0.9995 and 0.9886, and a root mean square error equal to 0.0595 and 0.00032 for the predicted equilibrium pressure and CO2 vapor phase composition respectively. Furthermore, the comparison in terms of average absolute relative deviation between the predicted results for each binary for the whole temperature range and literature results predicted by some cubic equation of state with various mixing rules and excess Gibbs energy models shows that the artificial neural network model gives far better results.

  20. Vapor-liquid equilibria of the water + 1,3-propanediol and water + 1,3-propanediol + lithium bromide systems

    Energy Technology Data Exchange (ETDEWEB)

    Mun, S.Y.; Lee, H.

    1999-12-01

    Vapor-liquid equilibrium data of the water + 1,3-propanediol and water + 1,3-propanediol + lithium bromide systems were measured at 60, 160, 300, and 760 mmHg at temperatures ranging from 315 to 488 K. The apparatus used in this work is a modified still especially designed for the measurement of low-pressure VLE, in which both liquid and vapor are continuously recirculated. For the analysis of salt-containing solutions, a method incorporating refractometry and gravimetry was used. From the experimental measurements, the effect of lithium bromide on the VLE behavior of water + 1,3-propanediol was investigated. The experimental data of the salt-free system were successfully correlated using the Wilson, NRTL, and UNIQUAC models. In addition, the extended UNIQUAC model of Sander et al. was applied to the VLE calculation of salt-containing mixtures.

  1. Modeling and Experimental Studies on Phase and Chemical Equilibria in High-Pressure Methanol Synthesis

    NARCIS (Netherlands)

    van Bennekom, Joost G.; Winkelman, Jozef G. M.; Venderbosch, Robertus H.; Nieland, Sebastiaan D. G. B.; Heeres, Hero J.

    2012-01-01

    A solution method was developed to calculate the simultaneous phase and chemical equilibria in high-pressure methanol synthesis (P = 20 MPa, 463

  2. Riemannian geometry study of vapor-liquid phase equilibria and supercritical behavior of the Lennard-Jones fluid.

    Science.gov (United States)

    May, Helge-Otmar; Mausbach, Peter

    2012-03-01

    The behavior of thermodynamic response functions and the thermodynamic scalar curvature in the supercritical region have been studied for a Lennard-Jones fluid based on a revised modified Benedict-Webb-Rubin equation of state. Response function extrema are sometimes used to estimate the Widom line, which is characterized by the maxima of the correlation lengths. We calculated the Widom line for the Lennard-Jones fluid without using any response function extrema. Since the volume of the correlation length is proportional to the Riemannian thermodynamic scalar curvature, the locus of the Widom line follows the slope of maximum curvature. We show that the slope of the Widom line follows the slope of the isobaric heat capacity maximum only in the close vicinity of the critical point and that, therefore, the use of response function extrema in this context is problematic. Furthermore, we constructed the vapor-liquid coexistence line for the Lennard-Jones fluid using the fact that the correlation length, and therefore the thermodynamic scalar curvature, must be equal in the two coexisting phases. We compared the resulting phase envelope with those from simulation data where multiple histogram reweighting was used and found striking agreement between the two methods.

  3. A Modification of α in SRK Equation of State and Vapor-Liquid Equilibria Prediction%SRK方程α的改进及其在汽-液相平衡预测中的应用

    Institute of Scientific and Technical Information of China (English)

    罗明检; 马沛生; 夏淑倩

    2007-01-01

    Based on results of saturated vapor pressures of pure substances calculated by SRK equation of state,the factor α in attractive pressure term was modified. Vapor-liquid equilibria of mixtures were calculated by original and modified SRK equation of state combined with MHV1 mixing rule and UNIFAC model, respectively. For 1447 saturated pressure points of 37 substance including alkanes; organics containing chlorine, fluorine, and oxygen; inorganic gases and water, the original SRK equation of state predicted pressure with an average deviation of 2.521% and modified one 1.673%. Binary vapor-liquid equilibria of alcohols containing mixtures and water containing mixtures also indicated that the SRK equation of state with the modified α had a better precision than that with the original one.

  4. Modeling the vapor-liquid equilibria of polymer-solvent mixtures: Systems with complex hydrogen bonding behavior

    DEFF Research Database (Denmark)

    Tsivintzelis, Ioannis; Kontogeorgis, Georgios

    2009-01-01

    The vapor–liquid equilibria of binary polymer–solvent systems was modeled using the Non-Random Hydrogen Bonding (NRHB) model. Mixtures of poly(ethylene glycol), poly(propylene glycol), poly(vinyl alcohol) and poly(vinyl acetate) with various solvents were investigated, while emphasis was put...... on hydrogen bonding systems, in which functional groups of the polymer chain can self-associate or cross-associate with the solvent molecules. Effort has been made to explicitly account for all hydrogen bonding interactions. The results reveal that the NRHB model offers a flexible approach to account...... the complexity of the examined systems....

  5. Development and testing of a new apparatus for the measurement of high-pressure low-temperature phase equilibria

    DEFF Research Database (Denmark)

    Fonseca, José M.S.; von Solms, Nicolas

    2012-01-01

    A new apparatus for the study of high-pressure phase equilibria at low temperatures using an analytical method was designed, assembled and tested. The apparatus was specially developed for the study of multi-phase equilibria in systems containing hydrocarbons, water and hydrate inhibitors...

  6. Semi-empirical correlation for binary interaction parameters of the Peng-Robinson equation of state with the van der Waals mixing rules for the prediction of high-pressure vapor-liquid equilibrium.

    Science.gov (United States)

    Fateen, Seif-Eddeen K; Khalil, Menna M; Elnabawy, Ahmed O

    2013-03-01

    Peng-Robinson equation of state is widely used with the classical van der Waals mixing rules to predict vapor liquid equilibria for systems containing hydrocarbons and related compounds. This model requires good values of the binary interaction parameter kij . In this work, we developed a semi-empirical correlation for kij partly based on the Huron-Vidal mixing rules. We obtained values for the adjustable parameters of the developed formula for over 60 binary systems and over 10 categories of components. The predictions of the new equation system were slightly better than the constant-kij model in most cases, except for 10 systems whose predictions were considerably improved with the new correlation.

  7. High-pressure fluid-phase equilibria: Experimental methods and systems investigated (2000-2004)

    DEFF Research Database (Denmark)

    Dohrn, Ralf; Peper, Stephanie; Fonseca, José

    2010-01-01

    , and the experimental method used for the measurements are given in 54 tables. Most of experimental data in the literature have been given for binary systems. Of the 1204 binary systems, 681 (57%) have carbon dioxide as one of the components. Information on 156 pure components, 451 ternary systems of which 267 (62......%) contain carbon dioxide, 150 multicomponent and complex systems, and 129 systems with hydrates is given. Experimental methods for the investigation of high-pressure phase equilibria are classified and described. Work on the continuation of the review series is under way, covering the period between 2005...

  8. Phase equilibria in fluid mixtures at high pressures: The He-CH4 system

    Science.gov (United States)

    Streett, W. B.; Erickson, A. L.; Hill, J. L. E.

    1972-01-01

    An experimental study of phase equilibria in the He-CH4 system was carried out over the temperature range 95 to 290 K and at pressures to 10,000 atm. The experimental results consist of equilibrium phase composition for twenty-eight isotherms in the region of coexistence of two fluid phases, together with the pressure-temperature trace of the three-phase boundary at which a CH4-rich solid phase is in equilibrium with the two fluid phases. The system exhibits a fluid-fluid phase separation which persists to temperatures and pressures beyond the range of this experiment. These results, together with those recently obtained for other binary systems, provide information about the form of phase diagrams for binary gas mixtures in the region of pressure induced phase transitions at high pressures. These findings are relevant to problems of deep atmosphere and interior structures in the outer planets.

  9. High-pressure Phase Equilibria for Binary Ethanol System Containing Supercritical CO2

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    High-pressure phase behavior of supercritical (SC) CO2+ethanol system was investigated at 333.2 K, 348.2 K, 353.2 K, 368.2 K, 413.2 K and 453.2 K and pressure from 2.0 MPa to 14.3 MPa. The measurement was carried out in a cylindrical autoclave with a moveable piston and a window for adjustment and observation of phase equilibria at given T and p. The samples were taken from two coexisting phases and were analyzed to obtain their compositions. It is shown that the solubility of SC CO2 in ethanol increases drastically with pressures at the given temperature, but the content of ethanol in CO2-rich phase increase faintly.

  10. High-pressure Phase Equilibria for Binary Ethanol System Containing Supercriticai CO2

    Institute of Scientific and Technical Information of China (English)

    朱虎刚; 田宜灵; 陈丽; 秦颖; 冯季军

    2001-01-01

    High-pressure phase behavior of supercritical (SC) CO2+ethanol system was investigated at 333.2 K,348.2K, 353.2K, 368.2K, 413.2K and 453.2K and pressure from 2.0MPa to 14.3MPa. The measurement was carried out in a cylindrical autoclave with a moveable piston and a window for adjustment and observation of phase equilibria at given T and p. The samples were taken from two coexisting phases and were analyzed to obtain their compositions. It is shown that the solubility of SC CO2 in ethanol increases drastically with pressures at the given temperature, but the content of ethanol in CO2-rich phase increase faintly.

  11. Evaluation of (vapor + liquid) equilibria for the binary systems (1-octanol + cyclohexane) and (1-octanol + n-hexane), at low alcohol compositions

    Energy Technology Data Exchange (ETDEWEB)

    Ovejero, Gabriel [Grupo de Catalisis y Procesos de Separacion (CyPS), Departamento de Ingenieria Quimica, Facultad de C. Quimicas, Universidsad Complutense de Madrid, Avda. Complutense s/n, 28040 Madrid (Spain)], E-mail: govejero@quim.ucm.es; Dolores Romero, M.; Diez, Eduardo; Lopes, Tania; Diaz, Ismael [Grupo de Catalisis y Procesos de Separacion (CyPS), Departamento de Ingenieria Quimica, Facultad de C. Quimicas, Universidsad Complutense de Madrid, Avda. Complutense s/n, 28040 Madrid (Spain)

    2008-11-15

    Isobaric (vapor + liquid) equilibrium at p = 101.32 kPa of pressure has been determined for the systems (1-octanol + cyclohexane) and (1-octanol + n-hexane), at low alcohol mole fractions. These data were satisfactorily correlated, using ASPEN PLUS commercial software, with Wilson, NRTL, and UNIQUAC activity coefficient models to obtain the binary interaction parameters of both mixtures. Also, UNIFAC group contribution method was employed to predict the equilibrium of both mixtures. With regression values an accurate knowledge of (vapor + liquid) equilibrium for both mixtures can be reached in a range of 1-octanol mole fractions less than 0.1. UNIFAC method provides acceptable results for (1-octanol + n-hexane) system but not for (1-octanol + cyclohexane) system.

  12. Vapor-liquid equilibria for the binary systems of 1-butanol with some halohydrocarbons at 40.0 and 101.3 kPa

    Energy Technology Data Exchange (ETDEWEB)

    Artigas, H.; Lafuente, C.; Cea, P.; Royo, F.M.; Urieta, J.S. [Univ. de Zaragoza (Spain)

    1997-01-01

    Isobaric vapor-liquid equilibrium measurements at 40.0 and 101.3 kPa are reported for 1-butanol + chlorocyclohexane, + chlorobenzene, + bromocyclohexane, + bromobenzene. Some of the studied systems show minimum temperature azeotropes. The experimental data were tested for thermodynamic consistency and satisfactorily correlated with the Margules, Van Laar, Wilson, NRTL, and UNIQUAC equations. Predictions with the UNIFAC method and ASOG method were also obtained.

  13. (Vapor + liquid) equilibria for the {l_brace}water + poly(ethylene glycol diacetyl ether) (PEGDAE) and methanol + PEGDAE{r_brace} systems

    Energy Technology Data Exchange (ETDEWEB)

    Cha, Doo-hwan [School of Chemical and Biological Engineering and Institute of Chemical Processes, Seoul National University, SAN 56-1, Shilim-Dong, Gwanak-gu, Seoul 151-744 (Korea, Republic of); Lee, Joonwoo [School of Chemical and Biological Engineering and Institute of Chemical Processes, Seoul National University, SAN 56-1, Shilim-Dong, Gwanak-gu, Seoul 151-744 (Korea, Republic of); Im, Jihoon [School of Chemical and Biological Engineering and Institute of Chemical Processes, Seoul National University, SAN 56-1, Shilim-Dong, Gwanak-gu, Seoul 151-744 (Korea, Republic of); Kim, Hwayong [School of Chemical and Biological Engineering and Institute of Chemical Processes, Seoul National University, SAN 56-1, Shilim-Dong, Gwanak-gu, Seoul 151-744 (Korea, Republic of)]. E-mail: hwayongk@snu.ac.kr

    2007-03-15

    We measured binary (vapor + liquid) equilibrium data for the {l_brace}water + poly(ethylene glycol diacetyl ether) (PEGDAE) and methanol + PEGDAE{r_brace} systems at pressures up to 400 kPa and temperatures from 333 K to 393 K. A static apparatus was used in this study. The measured data were correlated by the Peng-Robinson equation of state using the Wong-Sandler mixing rules with NRTL as the excess Gibbs free energy model.

  14. Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models: TIP4P/Ew, TIP4P/2005, and TIP4P/ice.

    Science.gov (United States)

    Vega, C; Abascal, J L F; Nezbeda, I

    2006-07-21

    The vapor-liquid equilibria of three recently proposed water models have been computed using Gibbs-Duhem simulations. These models are TIP4P/Ew, TIP4P/2005, and TIP4P/ice and can be considered as modified versions of the TIP4P model. By design TIP4P reproduces the vaporization enthalpy of water at room temperature, whereas TIP4P/Ew and TIP4P/2005 match the temperature of maximum density and TIP4P/ice the melting temperature of water. Recently, the melting point for each of these models has been computed, making it possible for the first time to compute the complete vapor-liquid equilibria curve from the triple point to the critical point. From the coexistence results at high temperature, it is possible to estimate the critical properties of these models. None of them is capable of reproducing accurately the critical pressure or the vapor pressures and densities. Additionally, in the cases of TIP4P and TIP4P/ice the critical temperatures are too low and too high, respectively, compared to the experimental value. However, models accounting for the density maximum of water, such as TIP4P/Ew and TIP4P/2005 provide a better estimate of the critical temperature. In particular, TIP4P/2005 provides a critical temperature just 7 K below the experimental result as well as an extraordinarily good description of the liquid densities from the triple point to the critical point. All TIP4P-like models present a ratio of the triple point temperature to the critical point temperature of about 0.39, compared with the experimental value of 0.42. As is the case for any effective potential neglecting many body forces, TIP4P/2005 fails in describing simultaneously the vapor and the liquid phases of water. However, it can be considered as one of the best effective potentials of water for describing condensed phases, both liquid and solid. In fact, it provides a completely coherent view of the phase diagram of water including fluid-solid, solid-solid, and vapor-liquid equilibria.

  15. Monte Carlo simulations of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB): Pressure and temperature effects for the solid phase and vapor-liquid phase equilibria.

    Science.gov (United States)

    Rai, Neeraj; Bhatt, Divesh; Siepmann, J Ilja; Fried, Laurence E

    2008-11-21

    The transferable potentials for phase equilibria (TraPPE) force field was extended to nitro and amino substituents for aromatic rings via parametrization to the vapor-liquid coexistence curves of nitrobenzene and aniline, respectively. These groups were then transferred to model 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). Without any further parametrization to solid state data, the TraPPE force field is able to predict TATB's unit cell lengths and angles at 295 K with mean unsigned percentage errors of 0.3% and 1.8% and the specific density within 0.5%. These predictions are comparable in accuracy to the GRBF model [Gee et al., J. Chem. Phys. 120, 7059 (2004)] that was parametrized directly to TATB's solid state properties. Both force fields are able to reproduce the pressure dependence of TATB's unit cell volume, but they underestimate its thermal expansion. Due to its energetic nature and unusually large cohesive energy, TATB is not chemically stable at temperature in its liquid range. Gibbs ensemble simulations allow one to determine TATB's vapor-liquid coexistence curve at elevated temperatures and the predicted critical temperature and density for the TraPPE and GRBF model are 937+/-8 and 1034+/-8 K, and 0.52+/-0.02 and 0.50+/-0.02 gcm(3), respectively.

  16. Densities and vapor-liquid equilibria in binary mixtures formed by propyl methanoate + ethanol, + propan-1-ol, and + butan-1-ol at 160.0 kPa

    Energy Technology Data Exchange (ETDEWEB)

    Falcon, J.; Ortega, J.; Gonzalez, E. [Escuela Superior de Ingenieros Industriales, Las Palmas (Spain). Laboratorio de Termodinamica y Fisicoquimica

    1996-07-01

    Densities and excess volumes were determined at 298.15 K for propyl methanoate + ethanol, + propan-1-ol, and + butan-1-ol. The results of those quantities were then correlated to get the concentrations of vapor-liquid equilibrium obtained isobarically at 160 kPa for the same mixtures. Two mixtures show azeotropes: for propyl methanoate (1) + ethanol (2), x{sub 1} = 0.443 at T = 358.7 K; and for propyl methanoate (1) + propan-1-ol (2), x{sub 1} = 0.762 at T = 368.2 K. The mixtures are thermodynamically consistent, and the predictions made using several group-contribution models are satisfactory.

  17. Vapor-liquid equilibria of the (hexafluoroethane + 1,1,1-trifluoroethane) binary system from 258 to 343 K up to 3.89 MPa

    Energy Technology Data Exchange (ETDEWEB)

    Madani, Hakim; Meniai, Abdeslam Hassen [Laboratoire de l' Ingenierie des Procedes d' Environnement, Universite Mentouri Constantine (Algeria); Valtz, Alain; Coquelet, Christophe; Richon, Dominique [MINES, ParisTech, CEP/TEP - Centre Energetique et Procedes, 35 rue Saint Honore, 77305 Fontainebleau (France)

    2009-09-15

    Development of modern refrigeration systems is critical for the success of new global environmental protection efforts. The binary system of refrigerants: Hexafluoroethane (R116) + 1,1,1-trifluoroethane (R143a), has been studied with the aim of providing PTxy data. Isothermal vapor-liquid equilibrium data have been generated using the ''static-analytic'' method from 258 to 328 K at pressures from 0.39 to 3.89 MPa. The model composed of the Peng-Robinson equation of state, the Mathias-Copeman alpha function, the Wong-Sandler mixing rules and the NRTL cell theory is applied herein to correlate the data and calculate the critical line. (author)

  18. Experimental Measurements and Correlations Isobaric Vapor-Liquid Equilibria for Water + Acetic Acid + Sec-butyl Acetate at 101.3 kPa

    Institute of Scientific and Technical Information of China (English)

    LI Ling; HE Yong; WU Yanxiang; ZOU Wenhu

    2013-01-01

    Isobaric vapor-liquid equilibrium(VLE) data for acetic acid + sec-butyl acetate and water + acetic acid + sec-butyl acetate systems were determined at 101.3 kPa using a modified Rose type.The nonideality of the vapor phase caused by the association of the acetic acid was corrected by the chemical theory and Hayden-O'Connell method.Thermodynamic consistency was tested for the binary VLE data.The experimental data were correlated successfully with the Non-Random Two Liquids (NRTL) model.The Root Mean Square Deviation (RMSD) of the ternary system was 0.0038.The saturation vapor pressure of sec-butyl acetate at 329 to 385 K was measured by means of two connected equilibrium cells.The vapor pressures of water and sec-butyl acetate were correlated with the Antoine equation.The binary interaction parameters and the ternary VLE data were obtained from this work.

  19. Ebulliometric determination and prediction of (vapor + liquid) equilibria for binary and ternary mixtures containing alcohols (C{sub 1}-C{sub 4}) and dimethyl carbonate

    Energy Technology Data Exchange (ETDEWEB)

    Matsuda, Hiroyuki, E-mail: matsuda@chem.cst.nihon-u.ac.jp [Department of Materials and Applied Chemistry, Nihon University, 1-8 Kanda Surugadai, Chiyoda-ku, Tokyo 101-8308 (Japan); Fukano, Makoto; Kikkawa, Shinichiro [Department of Materials and Applied Chemistry, Nihon University, 1-8 Kanda Surugadai, Chiyoda-ku, Tokyo 101-8308 (Japan); Constantinescu, Dana [Carl von Ossietzky Universitaet Oldenburg, Technische Chemie, D-26111 Oldenburg (Germany); Kurihara, Kiyofumi; Tochigi, Katsumi; Ochi, Kenji [Department of Materials and Applied Chemistry, Nihon University, 1-8 Kanda Surugadai, Chiyoda-ku, Tokyo 101-8308 (Japan); Gmehling, Juergen [Carl von Ossietzky Universitaet Oldenburg, Technische Chemie, D-26111 Oldenburg (Germany)

    2012-01-15

    Highlights: > The VLE behavior of systems containing dimethyl carbonate (DMC) was investigated. > VLE data for ternary and binary mixtures containing alcohol and DMC were measured. > Several activity coefficient models were used for data reduction or prediction. > Valley line, i.e., distillation boundary, was observed for the ternary mixture. > Residue curves were calculated to investigate composition profile for distillation. - Abstract: (Vapor + liquid) equilibrium (VLE) data for a ternary mixture, namely {l_brace}methanol + propan-1-ol + dimethyl carbonate (DMC){r_brace}, and four binary mixtures, namely an {l_brace}alcohol (C{sub 3} or C{sub 4}) + DMC{r_brace}, containing the binary constituent mixtures of the ternary mixture, were measured at p = (40.00 to 93.32) kPa using a modified Swietoslawski-type ebulliometer. The experimental data for the binary systems were correlated using the Wilson model. The Wilson model was also applied to the ternary system to predict the VLE behavior using parameters from the binary mixtures. The modified UNIFAC (Dortmund) model was also tested for the predictions of the VLE behavior of the binary and ternary mixtures. In addition, the experimental VLE data for the ternary and constituent binary mixtures were correlated using the extended Redlich-Kister (ERK) model, which can completely represent the azeotropic points. For the ternary system, a comparison of the experimental and the predicted or correlated boiling points obtained using the Wilson and ERK models showed that the ERK model is more accurate. The valley line, i.e., the curve which divides the patterns of vapor-liquid tie lines, was found in the (methanol + propan-1-ol + DMC) system. This valley line could be represented by the ERK model. Finally, the composition profile for simple distillation of this ternary mixture was obtained by analysis of the residue curves from the estimated Wilson parameters of the constituent binary mixtures.

  20. Application of the cubic-plus-association equation of state to mixtures with polar chemicals and high pressures

    DEFF Research Database (Denmark)

    Folas, Georgios; Kontogeorgis, Georgios; Michelsen, Michael Locht

    2006-01-01

    The cubic-plus-association (CPA) equation of state has been previously applied to vapor-liquid, liquid-liquid, and solid-liquid equilibria of mixtures containing associating compounds (water, alcohols, glycols, acids, amines). Although some high-pressure applications have been presented, emphasis...

  1. Determination of vapor-liquid equilibrium data in microfluidic segmented flows at elevated pressures using Raman spectroscopy.

    Science.gov (United States)

    Luther, Sebastian K; Stehle, Simon; Weihs, Kristian; Will, Stefan; Braeuer, Andreas

    2015-08-18

    A fast, noninvasive, and efficient analytical measurement strategy for the characterization of vapor-liquid equilibria (VLE) is presented, which is based on phase (state of matter) selective Raman spectroscopy in multiphase flows inside microcapillay systems (MCS). Isothermal VLE data were measured in binary and ternary mixtures composed of acetone, water, carbon dioxide or nitrogen at elevated pressures up to 10 MPa and temperatures up to 333 K. For validation, the obtained data were compared with literature data and reference measurements in a high-pressure variable volume cell. Additionally, the mixtures were investigated at temperatures and pressures where no data is available in literature to extend the high-pressure VLE database.

  2. 大管径垂直管道内高压汽液混合流动的数值研究%Numerical Study of High Pressure Vapor-Liquid Flow in Large-Diameter Vertical Pipes

    Institute of Scientific and Technical Information of China (English)

    黄娜; 周云龙; 高聚

    2015-01-01

    A numerical simulation based on the volume of fluid (VOF) method was used to study vapor–liquid flow in a 190 mm vertical tube under high pressure, and the flow pattern maps of the two-phase convection flow were investigated under pressure of 5.07, 10.13 and 17.23 MPa, respectively. The results of flow under high pressure were compared with that of normal pressure. The results show that the flow pattern maps under high pressure in large-diameter vertical pipes are not consistent with the Hewitt and Roberts flow pattern maps. No wispy annular is presented under high pressure in large-diameter vertical pipes, and the bubbly zone and churn zone are enlarged. The slug zone becomes particularly small with little change happened to the annular zone. The simulation results show that the interfacial wave amplitude of the vapor-liquid churn flow decreases with the increase of pressure in large-diameter vertical pipes, and the interface stability is enhanced at the same time. The pipe central area has the highest velocity, which fluctuates at the boundary area and reduces to zero on the pipe wall. Moreover, the disorder degree of the oscillatory velocity field near the pipe wall decreases under high pressure. Mechanisms were analyzed following the simulation results dicussed.%采用流体体积模型(VOF)对高压环境下190 mm大管径垂直管内水蒸汽-水混合流动进行数值研究。数值计算得到了5.07,10.13与17.23 MPa高压下大管径垂直管内汽液流型分布图及搅混流态的相分布图和速度场分布,并与常压下的计算结果进行对比,以研究压力环境带来的影响。数值结果表明,高压环境下大管径垂直管内的流型图与Hewitt和Roberts流型图的吻合度较差。高压环境下大管径垂直管内没有出现雾状流;泡状流和搅混流的发生区域扩大;弹状流的发生区域被压缩得很小;环状流的变化最小。随着压力的增大,大管径垂直管内汽液搅混流中

  3. Phase Equilibria of the Carbon Dioxide + 1-Decanol System at High Pressures.

    Science.gov (United States)

    Ioniţă, Simona; Feroiu, Viorel; Geană, Dan

    2013-11-14

    In this work experimental vapor-liquid equilibrium (VLE) data and three-phase vapor-liquid-liquid equilibrium (VLLE) data are presented for the carbon dioxide + 1-decanol system. The VLE data were measured at five temperatures, (303.2, 308.2, 323.2, 333.2, and 343.2) K, and pressures up to 16 MPa. The VLLE data cover pressure-temperature (P-T) values from 289 K and 5 MPa to the upper critical end point (UCEP). We have used two models to represent the complex fluid phase behavior (P-T critical curve, VLLE line, and VLE isotherms) of the carbon dioxide + 1-decanol system: the cubic general equation of state (GEOS) and Peng-Robinson (PR) equation in conjunction with van der Waals two parameters conventional mixing rules (2PCMR). A correlation method involving temperature-dependent interaction parameters and a semipredictive approach with independent temperature interaction parameters have been used. Comparisons with experimental data reported in this work and available in the literature indicate that the topology of fluid phase behavior is satisfactorily given by the semipredictive procedure both for the critical line and in subcritical region, considering the relative simple used cubic equations of state.

  4. Measurement and correlation of vapor-liquid equilibria for dichloromethane-methanol-acetone-water system%二氯甲烷-甲醇-丙酮-水体系汽液平衡测定和关联

    Institute of Scientific and Technical Information of China (English)

    邵少花; 顾正桂

    2012-01-01

    In the chemical and medicine industry,the dichloromethane-methanol-acetone-water quaternary system is commonly existed in the liquid waste. It is essential of the vapor-liquid equilibrium ( VLE ) data for this system to recover them by separating process. Isobaric VLE data on the six pairs of binary mixtures of dichloromethane, methanol, acetone and water were determined with single stage vapor-liquid equilibrium still at atmospheric pressure. The result shows that the thermodynamic consistency of the experimental data is satisfied by means of point to point method. In the experiment, the vapor-liquid phase compositions were analyzed by using SP-6800 gas chromatograph. Six pairs of correlation parameters of Wilson model and the calculated values of vapor-phase compositions were observed by using non-linear least square method procedure of Matlab. Besides, the vapor-liquid equilibria in this quaternary system were measured experimentally at 100 kPa, correlated by the six pairs of model parameters, and compared with the experimental data. The results obtained show that the absolute deviation of experiment and calculation is less than 0. 05. It means that the Wilson model is reliable for the prediction and correlation of the VLE data of the dichloromethane-methanol-acetone-water quaternary system as to its exact fitting accuracy. The experimental and correlative data can provide a basis for extractive distillation separation of dichloromethane-methanol-acetone-water system.%二氯甲烷-甲醇-丙酮-水四元体系常见于化工、医药等行业生产的废液中,该体系分离回收的前提是进行汽液平衡数据的测定.现利用单级循环汽液平衡釜测定了二氯甲烷、甲醇、丙酮、水混合液中的6组二元体系在常压下的汽液平衡数据,同时对其进行了点对点法热力学一致性校验.实验中采用SP-6800型气相色谱仪分析汽液相组成,并运用Matlab中的非线性最小二乘法分别关联6

  5. Study on Vapor-Liquid Phase Equilibria for CO2-C2H5OH System%高压下CO2乙醇二元系统的气液平衡

    Institute of Scientific and Technical Information of China (English)

    田宜灵; 韩铭; 陈丽; 冯季军; 秦颖

    2001-01-01

    The vapor-liquid phase equilibria of the binary system of CO2-C2H5OH were measured for four isotherms between 60 ℃ and 180 ℃ under the pressure range of 5.0 MPa to 14.5 MPa.The measurements were carried out in a cylindrical autoclave with a moveable piston and a window allowing observation. The compositions,densities and molar volumes of the two coexisting phases are presented. The critical values Tc.pc,xc were predicted.We have correlated phase equilibrium data with the Peng-Robinson equation of state and the Wong-Sandle mixture combination rule for this system.The calculated results agree fairly with the experimental data.%在带有可视石英窗的可变体积高压釜内,在60-180℃温度范围、4.0-14.5MPa压力范围下测定了CO2和乙醇二元系统的相平衡数据.根据实验结果预测了pc,Tc,xc.用Peng-Robinson方程和Wong-Sandler混合规则进行了拟合,所得结果与实验数据基本相符.

  6. Measurement and modeling of high-pressure (vapour + liquid) equilibria of (CO{sub 2} + alcohol) binary systems

    Energy Technology Data Exchange (ETDEWEB)

    Gutierrez, Jorge E.; Bejarano, Arturo [Departamento de Ingenieria Quimica y Ambiental, Universidad Tecnica Federico Santa Maria, Avda. Espana 1680, Valparaiso (Chile); Fuente, Juan C. de la, E-mail: juan.delafuente@usm.c [Departamento de Ingenieria Quimica y Ambiental, Universidad Tecnica Federico Santa Maria, Avda. Espana 1680, Valparaiso (Chile); Centro Regional de Estudios en Alimentos Saludables, Blanco 1623, Valparaiso (Chile)

    2010-05-15

    An apparatus based on a static-analytic method assembled in this work was utilized to perform high pressure (vapour + liquid) equilibria measurements with uncertainties estimated at <5%. Complementary isothermal (vapour + liquid) equilibria results are reported for the (CO{sub 2} + 1-propanol), (CO{sub 2} + 2-methyl-1-propanol), (CO{sub 2} + 3-methyl-1-butanol), and (CO{sub 2} + 1-pentanol) binary systems at temperatures of (313, 323, and 333) K, and at pressure range of (2 to 12) MPa. For all the (CO{sub 2} + alcohol) systems, it was visually monitored to insure that there was no liquid immiscibility at the temperatures and pressures studied. The experimental results were correlated with the Peng-Robinson equation of state using the quadratic mixing rules of van der Waals with two adjustable parameters. The calculated (vapour + liquid) equilibria compositions were found to be in good agreement with the experimental values with deviations for the mol fractions <0.12 and <0.05 for the liquid and vapour phase, respectively.

  7. Correlations of vapor-liquid equilibria for binary systems using SRK-WS-COSMOSAC model%SRK-WS-COSMOSAC模型关联二元体系汽液平衡

    Institute of Scientific and Technical Information of China (English)

    吴选军; 张光旭; 陈佑立; 严书贵; 章育枝

    2011-01-01

    Conductor-like screening model for real solvent (COSMO-RS), based on the quantum mechanics calculation, has already made important progress in some aspects such as predicting saturated vapor pressure of pure substance, vapor-liquid equilibrium and liquid-liquid equilibrium of mixtures. But some parameters of this model are not enough for actual application. Conductor-like screening model of segment activity coefficient (COSMO-SAC), one of the modifications of COSMO-RS, can match thermodynamics consistency at prediction of vapor-liquid equilibrium. In this work, we correlated the vapor-liquid equilibria(VLE) of binary mixtures using Soave-Redlich-Kwong equation of state(SRK EOS) combined with COSMO-SAC model through Wong-Sandler (WS) mixing rule. The binary interaction parameters k12 of various binary systems in this mixing rule were firstly optimized through Newton-Raphson iteration method, which filled up the correlative literature blank. The results for the correlations of VLE of various types of binary systems including alkane and alkane, alkane and alcohol, alkane and ketone, alkane and ester, and alcohol and water,over a wide range of temperature and pressure, indicate that the model with the optimized binary interaction parameters k12 gives better correlation accuracy, whose results are in agreement with the experimental data. The optimized model obviously surpasses the literature model with k12=0 in correlation accuracy, especially for alcohol and water binary systems etc.%基于量子力学计算的真实溶剂似导体屏蔽模型(COSMO-RS)在预测纯组分饱和蒸汽压、混合物汽液平衡、液液平衡等方面已取得重要进展,但在模型参数的优化方面还不尽人意.COSMO-SAC(segment activity coefficient)活度系数模型是COSMO-RS模型的1种改进形式,在汽液平衡预测方面能够符合热力学一致性.本文通过WS混合规则将COSMO-SAC与SRK状态方程结合应用于二元体系汽液平衡数

  8. Phase equilibria in fluid mixtures at high pressures - The He-CH4 system.

    Science.gov (United States)

    Streett, W. B.; Erickson, A. L.; Hill, J. L. E.

    1972-01-01

    An experimental study of phase equilibria in the He-CH4 system has been carried out over the temperature range 95 to 290 K and at pressures to 10,000 atm. The experimental results consist of equilibrium phase composition for twenty-eight isotherms in the region of coexistence of two fluid phases, together with the pressure-temperature trace of the three-phase boundary at which a CH4-rich solid phase is in equilibrium with the two fluid phases. The system exhibits a fluid-fluid phase separation which persists to temperatures and pressures beyond the range of this experiment. These findings are relevant to problems of deep atmosphere and interior structures in the outer planets.-

  9. Phase equilibria in molecular hydrogen-helium mixtures at high pressures

    Science.gov (United States)

    Streett, W. B.

    1973-01-01

    Experiments on phase behavior in hydrogen-helium mixtures have been carried out at pressures up to 9.3 kilobars, at temperatures from 26 to 100 K. Two distinct fluid phases are shown to exist at supercritical temperatures and high pressures. Both the trend of the experimental results and an analysis based on the van der Waals theory of mixtures suggest that this fluid-fluid phase separation persists at temperatures and pressures beyond the range of these experiments, perhaps even to the limits of stability of the molecular phases. The results confirm earlier predictions concerning the form of the hydrogen-helium phase diagram in the region of pressure-induced solidification of the molecular phases at supercritical temperatures. The implications of this phase diagram for planetary interiors are discussed.

  10. High-pressure sapphire cell for phase equilibria measurements of CO2/organic/water systems.

    Science.gov (United States)

    Pollet, Pamela; Ethier, Amy L; Senter, James C; Eckert, Charles A; Liotta, Charles L

    2014-01-24

    The high pressure sapphire cell apparatus was constructed to visually determine the composition of multiphase systems without physical sampling. Specifically, the sapphire cell enables visual data collection from multiple loadings to solve a set of material balances to precisely determine phase composition. Ternary phase diagrams can then be established to determine the proportion of each component in each phase at a given condition. In principle, any ternary system can be studied although ternary systems (gas-liquid-liquid) are the specific examples discussed herein. For instance, the ternary THF-Water-CO2 system was studied at 25 and 40 °C and is described herein. Of key importance, this technique does not require sampling. Circumventing the possible disturbance of the system equilibrium upon sampling, inherent measurement errors, and technical difficulties of physically sampling under pressure is a significant benefit of this technique. Perhaps as important, the sapphire cell also enables the direct visual observation of the phase behavior. In fact, as the CO2 pressure is increased, the homogeneous THF-Water solution phase splits at about 2 MPa. With this technique, it was possible to easily and clearly observe the cloud point and determine the composition of the newly formed phases as a function of pressure. The data acquired with the sapphire cell technique can be used for many applications. In our case, we measured swelling and composition for tunable solvents, like gas-expanded liquids, gas-expanded ionic liquids and Organic Aqueous Tunable Systems (OATS)(1-4). For the latest system, OATS, the high-pressure sapphire cell enabled the study of (1) phase behavior as a function of pressure and temperature, (2) composition of each phase (gas-liquid-liquid) as a function of pressure and temperature and (3) catalyst partitioning in the two liquid phases as a function of pressure and composition. Finally, the sapphire cell is an especially effective tool to gather

  11. A modified mixing rule for PSRK model and application for the prediction of vapor-liquid equilibria of polymer solutions%PSRK模型的修正混合规则及其应用于聚合物溶液汽液平衡的预测

    Institute of Scientific and Technical Information of China (English)

    李敏; 王利生; J.Gmehling

    2004-01-01

    To extend the PSRK(predictive Soave-Redlich-Kwong equation of state)model to vapor-liquid equilibria of polymer solutions,a new EOS-gE mixing rule is applied in which the term ∑ xi ln(b/bi)in the PSRK mixing rule for the parameter a,and the combinatorial part in the original universal functional activity coefficient(UNIFAC)model are cancelled.To take into account the free volume contribution to the excess Gibbs energy in polymer solution,a quadratic mixing rule for the cross co-volume bij with an exponent equals to 1/2 is applied [b1/2 ij= 1/2(b1/2 i+ b1/2 j)].The literature reported Soave-Redlich-Kwong equation of state(SRK EOS)parameters of pure polymer are employed.The PSRK model with the modified mixing rule is used to predict the vapor-liquid equilibrium(VLE)of 37 solvent-polymer systems over a large range of temperature and pressure with satisfactory results.

  12. Calculation of H2O-NH3-CO2 Vapor Liquid Equilibria at High Concentration Conditions%高浓度H2O-NH3-CO2体系汽液平衡计算

    Institute of Scientific and Technical Information of China (English)

    魏顺安; 张红晶

    2004-01-01

    A vapor liquid equilibrium model and its related interactive energy parameters based on UNIQUAC model for the H2O-NH3-CO2 system without solid phase at the conditions of temperature from 30℃ to 90℃,pressure from 0.1 MPa to 0.4 MPa, and the maximum NH3 mass fraction up to 0.4 are provided. This model agrees with experimental data well (average relative error < 1%) and is useful for analysis of industrial urea production.

  13. Extended UNIQUAC Model for Correlation and Prediction of Vapor-Liquid-Liquid-Solid Equilibria in Aqueous Salt Systems Containing Non-Electrolytes. Part B. Alcohol (Ethanol, Propanols, Butanols) - Water-salt systems

    DEFF Research Database (Denmark)

    Thomsen, Kaj; Iliuta, Maria Cornelia; Rasmussen, Peter

    2004-01-01

    -Redlich-Kwong equation of state. The model only requires binary, temperature-dependent interaction parameters. It has previously been used to describe the excess Gibbs energy for aqueous electrolyte mixtures and aqueous electrolyte systems containing methanol. It has been found to be an adequate model for representing...... solid-liquid-vapor equilibrium and thermal property data for strongly non-ideal systems. In this work, the model is extended to aqueous salt systems containing higher alcohols. The calculations are based on an extensive database consisting of salt solubility data, vapor liquid equilibrium data...

  14. Employment of vapor pressure data in the description of vapor-liquid equilibrium with direct method

    Energy Technology Data Exchange (ETDEWEB)

    Morbidelli, M.; Carra, S.

    1981-07-01

    A general procedure for inserting vapor-pressure data of pure components into equations of state provides a straightforward scheme for the extension of direct methods to the study of phase equilibria of polar mixtures and of solutions containing nonvolatile electrolytes. It makes the equation of state applicable to all compounds and to the shole temperature range and more accurate in the prediction of both multicomponent and pure vapor-liquid equilibria.

  15. Modeling of vapor-liquid-solid equilibrium in gas - aqueous electrolyte systems

    DEFF Research Database (Denmark)

    Thomsen, Kaj; Rasmussen, Peter

    1999-01-01

    A thermodynamic model for the description of vapor-liquid-solid equilibria is introduced. This model is a combination of the extended UNIQUAC model for electrolytes and the Soave-Redlich-Kwong cubic equation of state. The model has been applied to aqueous systems containing ammonia and/or carbon...

  16. Isothermal Vapor-liquid Equilibria for the Binary System Maleic Anhydride+Di-n-butylsebacate%顺丁烯二酸酐-癸二酸二丁酯二元体系等温气液平衡

    Institute of Scientific and Technical Information of China (English)

    朱荣娇; 刘淑参; 季甲; 田宜灵

    2009-01-01

    Vapor-liquid equilibrium(VLE) data for maleic anhydride (MAN) and its absorption solvents are important for developing and researching the MAN production process. Isothermal VLE data for MAN and di-n-butylsebacate(DBS) binary system at 413.15, 433.15 and 453.15 K were determined with a modified ebulliometer in this work. Saturated pressure of pure DBS and MAN were measured and their Antoine constants were obtained. The experimental results were correlated and calculated using the NRTL model. The UNIFAC model was also used to predict the VLE data. At the same time, the parameters of the NRTL model for the MAN(l) +DBS(2) binary system were obtained. And the predicted results show a good agreement between the correlated data and the experimental data.%利用改进的沸点仪测定了顺酐-癸二酸二丁酯二元体系在413.15, 433.15和453.15 K下的等温气液平衡数据以及纯癸二酸二丁酯和顺酐的饱和蒸气压数据. 通过与文献值对比, 验证了此方法的可靠性. 同时, 将实验数据回归得到了纯癸二酸二丁酯和顺酐的Antoine常数. 利用NRTL方程进行了气液平衡数据的关联推算, 得到了顺酐-癸二酸二丁酯二元体系的NRTL模型参数. 利用UNIFAC基团贡献法对实验数据进行了预测, 其结果与实验值及运用NRTL方程拟合的结果吻合较好.

  17. 丙酮-水-丙酮连氮体系汽液平衡测定与关联%Measurement and correlation of vapor-liquid equilibria for acetone-water-azine system

    Institute of Scientific and Technical Information of China (English)

    李柏春; 王琮; 黄岩; 张文林

    2013-01-01

    Vapor-liquid equilibrium (VLE) data for acetone-azine binary system and parts of acetone water azine ternary system were determined in an Othmer equilibrium at atmospheric pressure (101.3 kPa). The experimental data was verified by Herington method and were consistent with thermodynamics. The data of acetone-azine binary system were correlated with the NRTL,Wilson and UNIQUAC models by using chemical engineering analogue software. Respectively,all the models were correlated well with the VLE data. NRTL model produced best data,with the average deviations of temperature of 0.0639 K and vapor-phase mole fraction of methanol of 0.0048. The NRTL model was used to correlate the VLE data of the ternary system,and the interaction parameters of acetone-azine,water-azine,and acetone-water were obtained. In order to verify the reliability of the VLE data of the ternary system and these interacting binary parameters,the vapor compositions were calculated and compared with the corresponding experimental VLE data of acetone-azine binary system. The agreement between the calculated and experimental data was satisfactory. The experimental and correlative data could provide a basis for distillation separation of acetone-water-azine’s VLE system.%采用汽液双循环平衡釜,在常压(101.3 kPa)下测定了丙酮-丙酮连氮二元组分物系以及部分丙酮-水-丙酮连氮三元组分物系的汽液平衡数据。实验数据经Herington面积积分法检验符合热力学一致性。通过化工过程模拟软件,分别采用 Wilson、NRTL、UNIQUAC 活度系数模型对丙酮-丙酮连氮二元组分物系实验数据进行关联得到模型参数。并对汽液平衡的计算值与实验值进行比较,3种模型都吻合良好,其中由NRTL方程关联得到的计算结果最为适合,平均温度偏差和汽相组成偏差分别为0.0639 K和0.0048。从三元汽液相平衡数据中拟合出了丙酮-丙酮连氮、丙酮-

  18. Vapor-Liquid Equilibrium of Carbon Dioxide + Ethanol: Experimental Measurements with Acoustic Method and Thermodynamic Modeling

    Directory of Open Access Journals (Sweden)

    Ana Mehl

    2011-01-01

    Full Text Available Phase behavior of systems composed by supercritical carbon dioxide and ethanol is of great interest, especially in the processes involving supercritical extraction in which ethanol is used as a cosolvent. The development of an apparatus, which is able to perform the measurements of vapor-liquid equilibrium (VLE at high pressure using a combination of the visual and the acoustic methods, was successful and was proven to be suited for determining the isothermal VLE data of this system. The acoustic method, based on the variation of the amplitude of an ultra-sound signal passing through a mixture during a phase transition, was applied to investigate the phase equilibria of the system carbon dioxide + ethanol at temperatures ranging from 298.2 K to 323.2 K and pressures from 3.0 MPa to 9.0 MPa. The VLE data were correlated with Peng-Robinson equation of state combined with two different mixing rules and the SAFT equations of state as well. The compositions calculated with the models are in good agreement with the experimental data for the isotherms evaluated.

  19. Etude d'équations d'état en vue de représenter les propriétés PVT et les équilibres liquide-vapeur d'hydrocarbures Equations of State for Representing Pvt Properties and Vapor-Liquid Equilibria of Hydrocarbons

    Directory of Open Access Journals (Sweden)

    Neau E.

    2006-11-01

    Full Text Available Une étude comparative de plusieurs équations d'état issues de la théorie de van der Waals a été effectuée dans le but de sélectionner des modèles capables de calculer les propriétés PVT d'hydrocarbures dans un large domaine de pression et température. 34 hydrocarbures de différentes tailles et structures ont été sélectionnés. Les données expérimentales d'équilibres liquide-vapeur (pressions de vapeur, volumes des liquides et les propriétés PVT de fluides comprimés ont été systématiquement comparées avec des résultats obtenus au moyen de différentes équations d'état. Il est apparu que seules les équations d'état complexes (notamment l'équation COR sont en mesure de représenter correctement les propriétés volumétriques dans un large domaine de température et de pression, le voisinage du point critique inclu. A comparative study of several equations of state (EOS derived from the van der Waals theory was performed. The aim was to select the models able to represent PVT properties of hydrocarbons in large pressure and temperature ranges. 34 hydrocarbons of various sizes and structures were selected. Experimental data of vapor liquid equilibria (vapor pressures and liquid volumes and PVT properties of compressed fluids were systematically compared with results obtained using selected EOS. It was shown that only the complex EOS (especially the COR equation are able to represent volumetric properties in wide temperature and presssure ranges, the critical region included.

  20. Isothermal (liquid + liquid) equilibrium data at T = 313.15 K and isobaric (vapor + liquid + liquid) equilibrium data at 101.3 kPa for the ternary system (water + 1-butanol + p-xylene)

    OpenAIRE

    Gomis Yagües, Vicente; Font Escamilla, Alicia; Saquete Ferrándiz, María Dolores; García Cano, Jorge

    2014-01-01

    The (vapor + liquid), (liquid + liquid) and (vapor + liquid + liquid) equilibria of the ternary system (water + 1-butanol + p-xylene) have been determined. (Water + 1-butanol + p-xylene) is a type 2 heterogeneous ternary system with partially miscible (water + 1-butanol) and (water + p-xylene) pairs. By contrast, (1-butanol + p-xylene) is totally miscible under atmospheric conditions. This paper examines the (vapor + liquid) equilibrium in both heterogeneous and homogeneous regions at 101.3 k...

  1. Improving prediction of vapor-liquid equilibrium with modified HVOS-PR-UNIFAC model by revision of group interaction parameters

    Institute of Scientific and Technical Information of China (English)

    XUE Rong-shu; LI Yan-jiao; WANG Xiao-qing; TAN Shi-yu; WEI Shun-an

    2007-01-01

    Quantitative description of vapor-liquid equilibrium is very useful for designing separation processes. In this study, we combined the Peng-Robinson equation and the Huron-Vidal-Orbey-Sandler mixing rule into a modified UNIFAC model for the improvement of predicting vapor-liquid equilibria. The predictions of vapor-liquid equilibria for 62 systems including alcoholalkane, alcohol-benzene, and amine-water systems demonstrate that the revised parameters remarkably improve the prediction accuracy for many systems. Especially for amine-water system, the mean deviation of components decreases from 0.094 to 0.021, and the mean deviation of pressure from 22.45% to 4.41%.

  2. Prediction of vapor-liquid equilibriafor hydrocarbon binary systems by regular solution model

    OpenAIRE

    下山, 裕介; 米澤, 節子; 小渕, 茂寿; 福地, 賢治; 荒井, 康彦; Shimoyama, Yusuke; Yonezawa, Setsuko; Kobuchi, Shigetoshi; Fukuchi, Kenii; Arai, Yasuhiko

    2007-01-01

    Vapor-liquid equilibria (VLE) of hydrocarbon binary systems : hexane + benzene (25 °C), toluene + octane (60°C) and cyclohexane + toluene (50°C) were predicted by using a regular solution model. In the present model, the mixing entropy term (Flory-Huggins equation) is included and an interaction parameter between unlike molecules is introduced. Solubility parameters and molar volumes at each temperature required in calculation are estimated by previously proposed methods. VLE of hexane + benz...

  3. Modeling of vapor-liquid-liquid equilibria in binary mixtures

    NARCIS (Netherlands)

    Tzabar, Nir; ter Brake, Hermanus J.M.

    2016-01-01

    Vapor compression and Joule–Thomson (JT) cycles provide cooling power at the boiling temperatures of the refrigerants. Maintaining a fixed pressure in the evaporator allows for a stable cooling temperature at the boiling point of a pure refrigerant. In these coolers enhanced cooling power can be ach

  4. High-pressure phase behaviour of the binary system {l_brace}CO{sub 2} + cis-decalin{r_brace} from (292.75 to 373.75) K

    Energy Technology Data Exchange (ETDEWEB)

    Vitu, Stephane [Laboratoire de Thermodynamique des Milieux Polyphases, Nancy-Universite, INPL-ENSIC, 1 rue Grandville, B.P. 20451, 54001 Nancy (France); Jaubert, Jean-Noel [Laboratoire de Thermodynamique des Milieux Polyphases, Nancy-Universite, INPL-ENSIC, 1 rue Grandville, B.P. 20451, 54001 Nancy (France)], E-mail: jean-noel.jaubert@ensic.inpl-nancy.fr; Pauly, Jerome; Daridon, Jean-Luc [Laboratoire des Fluides Complexes, UMR CNRS 5150, Universite de Pau et des Pays de l' Adour, B.P. 1155, 64013 Pau Cedex (France)

    2008-09-15

    The phase behaviour of the {l_brace}CO{sub 2} (1) + cis-decalin (2){r_brace} binary system has been experimentally studied at temperatures ranging from (292.75 to 373.75) K. Saturation pressures, ranging from (15.9 to 490.5) bar, were obtained using a variable volume high-pressure cell by visual observation of phase transitions at constant overall composition. For this system, no literature data are available and the results obtained in this study reveal the occurrence of vapor-liquid, liquid-liquid, and vapor-liquid-liquid phase transitions in the investigated temperature range. A total of 133 experimental points are reported including bubble points, dew points, liquid-liquid phase equilibria, and coordinates of the three-phase line. The experimental data can be reasonably predicted by the PPR78 model in which the temperature-dependent binary interaction parameter is calculated by a group contribution method.

  5. DME-CO2-CH3OH和DME-CO2-C2H5OH体系的高压汽液相平衡研究%High-pressure Vapor-Liquid Equilibrium Studies for DME-CO2-CH3OH and DME-CO2-C2H5OH Systems

    Institute of Scientific and Technical Information of China (English)

    郑丹星; 武向红; 曹文; 王宁

    2006-01-01

    In this study, the Gibbs-Duhem equation was applied to make the thermodynamic consistency test and thermodynamic model estimation for systems of CO2-DME (dimethyl ether), DME-CH3OH, CO2-CH3OH and DME-C2H5OH systems on the basis of the vapor-liquid equilibrium (VLE) experimental data in published reports.And the NRTL binary interaction parameters of the systems mentioned above were regressed by the VLE data and were subjected to a thermodynamic consistency test because the study showed that PR-NRTL model combination was appropriate for the four systems mentioned above. The regressed binary interaction parameters were used to estimate the VLE for DME-CO2-CH3OH at temperatures of 313.15K and 333.15K, and the estimated result was coincident with the experimental data. On the basis of the predicted VLE data for systems of DME-CO2-CH3OH and DME-CO2-C2H5OH, the VLE behaviors of the two systems were studied by the phase diagrams of these two ternary systems, with the forms of both the two dimensional and three dimensional phase diagrams, respectively.

  6. Measurement of vapor-liquid-liquid phase equilibrium-Equipment and results

    DEFF Research Database (Denmark)

    Frost, Michael Grynnerup; von Solms, Nicolas; Richon, Dominique;

    2015-01-01

    -water-gas hydrate inhibitor systems, at temperatures ranging from 283 to 353 K and at pressures up to 40 MPa. The core of the equipment is an equilibrium cell, equipped with sapphire windows and connected to an analytical system by capillary samplers.New vapor-liquid-liquid equilibrium data are reported for methane......+ n-hexane + methanol + water at 296.2 K and pressures of 6 to 10 MPa. The Cubic-Plus-Association (CPA) equation of state is used to model the phase equilibria data measured. A good agreement between predictions and experimental data is observed, supporting the reliability of the new data. (C) 2015...

  7. High-Pressure Phase Equilibria in Systems Containing CO2 and Ionic Liquid of the [Cnmim][Tf2N] Type

    OpenAIRE

    Sedláková, Z.; Wagner, Z.

    2012-01-01

    In this review, we present a comparison of the high-pressure phase behaviour of binary systems constituted of CO2 and ionic liquids of the [Cn(m)mim][Tf2N] type. The comparative study shows that the solubility of CO2 in ionic liquids of the [Cnmim][Tf2N] type generally increases with increasing pressure and decreasing temperature, but some peculiarities have been observed. The solubility of CO2 in ionic liquid solvents was correlated using the Soave–Redlich–Kwong equation of state. The result...

  8. A (vapor + liquid) equilibria of the {l_brace}carbon dioxide + isopropoxyethanol (iC{sub 3}E{sub 1}){r_brace} and the {l_brace}carbon dioxide + isobutoxyethanol (iC{sub 4}E{sub 1}){r_brace} systems

    Energy Technology Data Exchange (ETDEWEB)

    Shin, Moon Sam [School of Chemical and Biological Engineering and Institute of Chemical Processes, Seoul National University, Seoul 151-744 (Korea, Republic of); Yeo, Jong-Kee [LG Chem.Ltd., 20 Ye-dong, Yeouido-dong, Yeongdeungpo-Gu, Seoul 150-875 (Korea, Republic of); Kim, Hwayong [School of Chemical and Biological Engineering and Institute of Chemical Processes, Seoul National University, Seoul 151-744 (Korea, Republic of)], E-mail: hwayongk@snu.ac.kr

    2008-01-15

    Binary (vapor + liquid) equilibrium data were measured for the {l_brace}carbon dioxide + isopropoxyethanol (iC{sub 3}E{sub 1}){r_brace} and the {l_brace}carbon dioxide + isobutoxyethanol (iC{sub 4}E{sub 1}){r_brace} systems at temperatures ranging from (313.15 to 333.15) K. These experiments were performed with a circulating-type apparatus with on-line gas chromatography. The experimental data correlated well with the Peng-Robinson equation of state using the Wong-Sandler mixing rules.

  9. Modification of Sako-Wu-Prausnitz equation of state for fluid phase equilibria in polyethylene-ethylene systems at high pressures

    Directory of Open Access Journals (Sweden)

    F. Gharagheizi

    2006-09-01

    Full Text Available In order to model phase equilibria at all pressures, it is necessary to have an equation of state. We have chosen the Sako-Wu-Prausnitz cubic equation of state, which had shown some promising results. However, in order to satisfy our demands, we had to modify it slightly and fit new pure component parameters. New pure component parameters have been determined for ethylene and the n-alkane series, using vapor pressure data, saturated liquid volume and one-phase PVT-data. For higher n-alkanes, where vapor pressure data are poor or not available, determination of the pure component parameters was made in part by extrapolation and in part by fitting to one-phase PVT-data. Using one-fluid van der Waals mixing rules, with one adjustable interaction parameter, good correlation of binary hydrocarbon system was obtained, except for the critical region. The extension of the equation of state to polyethylene systems is covered in this work. Using the determined parameters, flash and cloud point calculations were performed, and treating the polymer as polydisperse. The results fit data well.

  10. Prediction of vapour-liquid equilibria for the kinetic study of processes based on synthesis gas

    Energy Technology Data Exchange (ETDEWEB)

    Di Serio, M.; Tesser, R.; Cozzolino, M.; Santacesaria, E. [Naples Univ., Napoli (Italy). Dept. of Chemistry

    2006-07-01

    Syngas is normally used in the production of a broad range of chemicals and fuels. In many of these processes multiphase reactors, gas-liquid or gas-liquid-solid are used. Kinetic studies in multiphase systems are often complicated by the non-ideal behaviour of reagents and/or products that are consistently partitioned between the liquid and the vapour phase. Moreover, as often kinetic data are collected in batch conditions for the liquid phase, activity coefficients of the partitioned components can consistently change during the time as a consequence of changing the composition of the reaction mixture. Therefore, it is necessary, in these cases, to known the vapor-liquid equilibria (VLE) in order to collect and to interpret correctly the kinetic data. The description of phase equilibria, at high pressures, is usually performed by means of an EOS (Equation of State) allowing the calculation of fugacity coefficients, for each component, in both phases and determining the partition coefficients but the EOS approach involves the experimental determination of the interaction parameters for all the possible binary system of the mixture. For multicomponent mixtures a complete experimental determination of vapourliquid equilibria is very hard, also considering the high pressure and temperatures used. Some predictive group contribution methods have been recently developed. In this paper, we will describe in detail the application of these methods to the methanol homologation, as an example, with the scope of determining more reliable kinetic parameters for this reaction. (orig.)

  11. State-of-the-art review of phase equilibria

    Energy Technology Data Exchange (ETDEWEB)

    Prausnitz, J.M.

    1980-03-01

    High-pressure phase-equilibrium calculations using an equation of state are more sensitive to the mixing rules than to details in the effect of density or temperature on pressure. Attention must be given to the problem of how to extend equations of state to mixtures. One possible technique is provided by perturbation theory; another by superposition of chemical equilibria. At low or moderate pressures, vapor-phase corrections are often important. When specific intermolecular forces produce formation of molecular aggregates, strong deviations from ideal-gas behavior can be significant even at pressures well below 1 bar. When vapor-liquid equilibrium data are reduced using conventional expressions for the excess Gibbs energy, the resulting binary parameters tend to be partially correlated, it difficult, but no impossible, to calculate ternary liquid-liquid equilibria using binary parameters only. New models for calculating properties of liquid-phase mixtures mist allow for changes in free volume to give consideration to the effect of mixing on changes in rotational and vibrational degrees of freedom. Liquid-phase volumetric effects are also important in describing the solubilities of gases in solvent mixtures. Therefore, future liquid-phase models should incorporate a liquid-phase equation of state, either of the van der Waals type or, perhaps, as given by the direct-correlation function theory of liquids.

  12. Phase equilibria in carbon dioxide expanded solvents: Experiments and molecular simulations.

    Science.gov (United States)

    Houndonougbo, Yao; Jin, Hong; Rajagopalan, Bhuma; Wong, Kean; Kuczera, Krzysztof; Subramaniam, Bala; Laird, Brian

    2006-07-06

    We present complementary molecular simulations and experimental results of phase equilibria for carbon dioxide expanded acetonitrile, methanol, ethanol, acetone, acetic acid, toluene, and 1-octene. The volume expansion measurements were done using a high-pressure Jerguson view cell. Molecular simulations were performed using the Gibbs ensemble Monte Carlo method. Calculations in the canonical ensemble (NVT) were performed to determine the coexistence curve of the pure solvent systems. Binary mixtures were simulated in the isobaric-isothermal distribution (NPT). Predictions of vapor-liquid equilibria of the pure components agree well with experimental data. The simulations accurately reproduced experimental data on saturated liquid and vapor densities for carbon dioxide, methanol, ethanol, acetone, acetic acid, toluene, and 1-octene. In all carbon dioxide expanded liquids (CXL's) studied, the molecular simulation results for the volume expansion of these binary mixtures were found to be as good as, and in many cases superior to, predictions based on the Peng-Robinson equation of state, demonstrating the utility of molecular simulation in the prediction of CXL phase equilibria.

  13. Modeling of (vapor + liquid) equilibrium and enthalpy of solution of carbon dioxide (CO{sub 2}) in aqueous methyldiethanolamine (MDEA) solutions

    Energy Technology Data Exchange (ETDEWEB)

    Arcis, Hugues; Rodier, Laurence; Ballerat-Busserolles, Karine [Thermodynamique et Interactions Moleculaires, FRE3099, Universite Blaise Pascal Clermont-Ferrand, CNRS, 24 av. des Landais, 63177 Aubiere (France); Coxam, Jean-Yves [Thermodynamique et Interactions Moleculaires, FRE3099, Universite Blaise Pascal Clermont-Ferrand, CNRS, 24 av. des Landais, 63177 Aubiere (France)], E-mail: j-yves.coxam@univ-bpclermont.fr

    2009-06-15

    A thermodynamic model was used to estimate enthalpy of solution of carbon dioxide (CO{sub 2}) in methyldiethanolamine (MDEA) aqueous solutions. The model was based on a set of equations for chemical equilibria, phase equilibria, charge, and mass balances. Non-ideality in the liquid phase was taken into account by interaction parameters fitted to (vapor + liquid) equilibrium data. The enthalpies of solution of CO{sub 2} were derived from the model using classical thermodynamic relations and were compared to experimental values obtained in previous works.

  14. Isobaric Vapor-Liquid Equilibria ofAcetonitrile-Propan-1-ol-N, N-Dimethyl Formamide Systems%乙腈-正丙醇-N,N-二甲基甲酰胺体系的等压汽液平衡

    Institute of Scientific and Technical Information of China (English)

    曾红; 姚舜; 刘其松; 朱堂峰

    2011-01-01

    Isobaric vapor-liquid equilibrium (VLE) data of acetonitrile-Propan-l-ol, acetonitrile-N,N-dimethylformamide (DMF), Propan-1-ol-N,N-dimethylformamide (DMF) and acetonitrile-Propan-l-ol-N,N-dimethylformamide (DMF) systems were measured at 101.3 kPa by using an improved Rose still, and the VLE data of the binary systems were examined and pass the thermodynamic consistency test. Wilson and NRTL models were applied to correlate the VLE data for the three binary systems and the model parameters were obtained. The obtained Wilson and NRTL interaction parameters for the three binary systems were used to predict the VLE data of the ternary system. The predicted values agree well with the experimental results, and the average absolute deviations of the predicted vapor-phase molar fraction of acetonitrile, Propan-l-o1 and N,N-dimethylformamide (DMF) are less than 0.0124, 0.0146 and 0.0134, respectively, and the average absolute deviation of the equilibrium temperature is less than 1.00 K. The study results provide essential data for developing distill separation process of acetonitrile and Propan-l-ol with DMF.%用改进Rose釜测定了101.3 kPa下乙腈-正丙醇、乙腈- N,N-二甲基甲酰胺(DMF)、正丙醇-N,N-二甲基甲酰胺(DMF)、乙腈-正丙醇- N,N- 二甲基甲酰胺(DMF)体系的等压汽液平衡数据,并通过了热力学一致性检验,用Wilson、NRTL模型对三个二元体系的汽液平衡数据进行关联,效果良好.由关联得到的三个二元体系的Wilson、NRTL 模型参数预测部分三元体系的汽液平衡数据,乙腈、正丙醇及N,N-二甲基甲酰胺(DMF)汽相组成的平均绝对偏差分别小于0.0124、0.0146、0.0134,温度的平均绝对偏差小于1.00K.研究结果为加入DMF的萃取精馏分离乙腈和正丙醇混合物提供了重要的基础数据.

  15. 二甲基硫醚-吡啶-N,N-二甲基乙酰胺体系汽液平衡关联和预测%Correlation and prediction for vapor-liquid equilibria of dimethyl sulfide-pyridine-N,N-dimethylacetamide muiticomponent system

    Institute of Scientific and Technical Information of China (English)

    高大明; 张俊龙; 朱德春; 张慧; 陈红; 孙虹; 施建军

    2012-01-01

    Isobaric vapor-liquid equilibrium (VLE) data at 101.325 kPa for the three binary systems containing dimethyl sulfide-pyridine, dimethyl sulfide-N,N-dimetylacetamide and pyridine-N, N-dimetylacetamide and the ternary system containing dimethyl sulfide-pyridine-N,N-dimetylacetamide were measured by different liquid phase compositions using an ebullionmeter. The activity coefficients were correlated with the Wilson, NRTL, Margules, van Laar and UNIQUAC models. The experimental T-x data are used to these model parameters through the least square method, and these parameters in turn are used to calculate vapor-phase compositions. Moreover, the vapor-phase compositions had been predicted from Tpx according to the function of molar excess Gibbs energy by the indirect method. The activity coefficients are useful to calculate excess Gibbs function for the three binary systems. The VLE data of the ternary system were correlated based on Wilson, NRTL, Margules, van Laar and UNIQUAC model parameters of these binary systems in order to build the thermodynamic model of VLE for the ternary system and obtain the vapor-phase compositions and the calculated bubble points, respectively. The thermodynamic consistency of the experimental VLE data were checked out by means of the Herington test for the binary systems and the McDermott-Ellis test for the ternary system, respectively, and the results showed that VLE data for these systems strictly satisfied thermodynamic consistency.%在101.325 kPa下用沸点仪测定了二甲基硫醚-吡啶、二甲基硫醚-N,N-二甲基乙酰胺、吡啶-N,N-二甲基乙酰胺3个二元体系以及二甲基硫醚-吡啶-N,N-二甲基乙酰胺三元体系不同液相组成时的汽液平衡数据,3个二元体系活度因子分别用Wilson、NRTL、Margules、van Laar和UNIQUAC模型进行关联,用最小二乘法求出了它们的液相活度因子模型参数,用这些模型参数计算它们的汽相组成.根据过量Gibbs自由能函

  16. A Kinetic Model for Vapor-liquid Flows

    Science.gov (United States)

    2005-07-13

    A Kinetic Model for Vapor-liquid Flows Aldo Frezzotti, Livio Gibelli and Silvia Lorenzani Dipartimento di Matematica del Politecnico di Milano Piazza...ES) Dipartimento di Matematica del Politecnico di Milano Piazza Leonardo da Vinci 32 - 20133 Milano - Italy 8. PERFORMING ORGANIZATION REPORT NUMBER

  17. A "User-Friendly" Program for Vapor-Liquid Equilibrium.

    Science.gov (United States)

    Da Silva, Francisco A.; And Others

    1991-01-01

    Described is a computer software package suitable for teaching and research in the area of multicomponent vapor-liquid equilibrium. This program, which has a complete database, can accomplish phase-equilibrium calculations using various models and graph the results. (KR)

  18. ARTICLES: Vapor-Liquid Equilibrium Data of Carbon Dioxide+Methyl Propionate and Carbon Dioxide+Propyl Propionate Systems

    Science.gov (United States)

    Xu, Wei; Xie, Chuan-xin; Li, Hong-ling; Tian, Yi-ling

    2010-06-01

    High-pressure vapor-liquid equilibrium data for the binary systems of methyl propionate+carbon dioxide and propyl propionate+carbon dioxide were measured at pressure from 1.00 MPa to 12.00 MPa and temperature in the range from 313 K to 373 K. Experimental results were correlated with the Peng-Robinson equation of state with the two-parameter van der Waals mixing rule. At the same time, the Henry's coefficient, partial molar enthalpy change and partial molar entropy change of CO2 during dissolution at different temperature were also calculated.

  19. Vapor-liquid equilibrium in electric field gradients.

    Science.gov (United States)

    Samin, Sela; Tsori, Yoav

    2011-01-13

    We investigate the vapor-liquid coexistence of polar and nonpolar fluids in the presence of a nonuniform electric field. We find that a large enough electric field can nucleate a gas bubble from the liquid phase or a liquid droplet from the vapor phase. The surface tension of the vapor-liquid interface is determined within squared-gradient theory. When the surface potential (charge) is controlled, the surface tension increases (decreases) compared to the zero-field interface. The effect of the electric field on the fluid phase diagram depends strongly on the constitutive relation for the dielectric constant. Finally, we show that gas bubbles can be nucleated far from the bounding surfaces.

  20. Self-aggregation of vapor-liquid phase transition

    Institute of Scientific and Technical Information of China (English)

    2003-01-01

    The concept of the molecular free path is introduced to derive a criterion distinguishing active molecules from inactive molecules in liquid phase. Based on molecular self-aggregation theory a concept of the critical aggregation concentration (CAC) of active molecules is proposed to describe the physical configuration before the formation of the nuclei in the process of vapor-liquid phase transition. All active molecules exist in the form of the monomer when the concentration of active molecules is lower than CAC, while the active molecules will generate aggregation once the concentration of the active molecules reaches CAC. However, these aggregates with the aggregation number N smaller than 5 can steadily exist in bulk phase. The other excess active molecules can only produce infinite aggregation and form a critical nucleus of vapor-liquid phase transition. Without outer perturbation the state point of CAC corresponds to the critical superheated or supercooled state in the process of vapor-liquid phase transition. With the aggregate property, the interfacial tension between the bulk phase and the tiny new phase is predicted and a correction is made for the classical nucleation rate in a quite good agreement with experimental results.

  1. Comparison of two association models (Elliott-Suresh-Donohue and simplified PC-SAFT) for complex phase equilibria of hydrocarbon-water and amine-containing mixtures

    DEFF Research Database (Denmark)

    Grenner, Andreas; Schmelzer, Jürgen; von Solms, Nicolas;

    2006-01-01

    Two Wertheim-based association models, the simplified PC-SAFT and the Elliott-Suresh-Donohue (ESD) equation of state, are compared in this work for the description of vapor-liquid equilibria (VLE) and liquid-liquid equilibria (LLE) in binary systems of aniline, cyclohexylamine (CHA), hydrocarbons...

  2. Shock wave of vapor-liquid two-phase flow

    Institute of Scientific and Technical Information of China (English)

    Liangju ZHAO; Fei WANG; Hong GAO; Jingwen TANG; Yuexiang YUAN

    2008-01-01

    The shock wave of vapor-liquid two-phase flow in a pressure-gain steam injector is studied by build-ing a mathematic model and making calculations. The results show that after the shock, the vapor is nearly com-pletely condensed. The upstream Mach number and the volume ratio of vapor have a great effect on the shock. The pressure and Mach number of two-phase shock con-form to the shock of ideal gas. The analysis of available energy shows that the shock is an irreversible process with entropy increase.

  3. Method And Apparatus For Atomizing And Vaporizing Liquid

    KAUST Repository

    Lal, Amit

    2014-09-18

    A method and apparatus for atomizing and vaporizing liquid is described. An apparatus having an ejector configured to eject one or more droplets of liquid may be inserted into a reservoir containing liquid. The ejector may have a vibrating device that vibrates the ejector and causes liquid to move from the reservoir up through the ejector and out through an orifice located on the top of the ejector. The one or more droplets of liquid ejected from the ejector may be heated and vaporized into the air.

  4. Vapor-liquid equilibria of polymer solutions determined by molecular mechanics

    DEFF Research Database (Denmark)

    Jonsdottir, Svava Osk; Rasmussen, Kjeld; Rasmussen, Peter

    1998-01-01

    A method of calculating interaction parameters used in phaseequilibrium calculations has been extended for predicting solventactivities of polymer solutions. A pair of interaction parameters aredetermined by calculating interaction energies between all pairs ofmolecules in the solution of interest...

  5. Vapor-liquid equilibria of polymer solutions determined by molecular mechanics

    DEFF Research Database (Denmark)

    Jonsdottir, Svava Osk; Rasmussen, Kjeld; Rasmussen, Peter;

    1998-01-01

    A method of calculating interaction parameters used in phaseequilibrium calculations has been extended for predicting solventactivities of polymer solutions. A pair of interaction parameters aredetermined by calculating interaction energies between all pairs ofmolecules in the solution of interest...

  6. Non-equilibrium phenomena near vapor-liquid interfaces

    CERN Document Server

    Kryukov, Alexei; Puzina, Yulia

    2013-01-01

    This book presents information on the development of a non-equilibrium approach to the study of heat and mass transfer problems using vapor-liquid interfaces, and demonstrates its application to a broad range of problems. In the process, the following peculiarities become apparent: 1. At vapor condensation on the interface from gas-vapor mixture, non-condensable components can lock up the interface surface and condensation stops completely. 2. At the evolution of vapor film on the heater in superfluid helium (He-II), the boiling mass flux density from the vapor-liquid interface is effectively zero at the macroscopic scale. 3. In problems concerning the motion of He-II bridges inside capillaries filled by vapor, in the presence of axial heat flux the He-II bridge cannot move from the heater as would a traditional liquid, but in the opposite direction instead. Thus the heater attracts the superfluid helium bridge. 4. The shape of liquid-vapor interface at film boiling on the axis-symmetric heaters immersed in l...

  7. High pressure technology 1994

    Energy Technology Data Exchange (ETDEWEB)

    Kapp, J.A.; Picqueuer, L.M. (eds.)

    1994-01-01

    This volume is divided into four sessions: fracture mechanics applications to high pressure vessels; high pressure code issues; high pressure design, analysis, and safety concerns; and military and other high pressure applications. Separate abstracts were prepared for eleven papers of this conference.

  8. Modelling of phase equilibria of glycol ethers mixtures using an association model

    DEFF Research Database (Denmark)

    Garrido, Nuno M.; Folas, Georgios; Kontogeorgis, Georgios

    2008-01-01

    Vapor-liquid and liquid-liquid equilibria of glycol ethers (surfactant) mixtures with hydrocarbons, polar compounds and water are calculated using an association model, the Cubic-Plus-Association Equation of State. Parameters are estimated for several non-ionic surfactants of the polyoxyethylene ...

  9. On the vapor-liquid equilibrium of attractive chain fluids with variable degree of molecular flexibility.

    Science.gov (United States)

    van Westen, Thijs; Vlugt, Thijs J H; Gross, Joachim

    2015-06-14

    We study the isotropic (vapor and liquid) phase behavior of attractive chain fluids. Special emphasis is placed on the role of molecular flexibility, which is studied by means of a rod-coil model. Two new equations of state (EoSs) are developed for square-well- (SW) and Lennard-Jones (LJ) chain fluids. The EoSs are developed by applying the perturbation theory of Barker and Henderson (BH) to a reference fluid of hard chain molecules. The novelty of the approach is based on (1) the use of a recently developed hard-chain reference EoS that explicitly incorporates the effects of molecular flexibility, (2) the use of recent molecular simulation data for the radial distribution function of hard-chain fluids, and (3) a newly developed effective segment size, which effectively accounts for the soft repulsion between segments of LJ chains. It is shown that the effective segment size needs to be temperature-, density-, and chain-length dependent. To obtain a simplified analytical EoS, the perturbation terms are fitted by polynomials in density (SW and LJ), chain length (SW and LJ), and temperature (only for LJ). It is shown that the equations of state result in an accurate description of molecular simulation data for vapor-liquid equilibria (VLE) and isotherms of fully flexible SW- and LJ chain fluids and their mixtures. To evaluate the performance of the equations of state in describing the effects of molecular flexibility on VLE, we present new Monte Carlo simulation results for the VLE of rigid linear- and partially flexible SW- and LJ chain fluids. For SW chains, the developed EoS is in a good agreement with simulation results. For increased rigidity of the chains, both theory and simulations predict an increase of the VL density difference and a slight increase of the VL critical temperature. For LJ chains, the EoS proves incapable of reproducing part of these trends.

  10. A subdivision algorithm for phase equilibrium calculations at high pressures

    Directory of Open Access Journals (Sweden)

    M. L. Corazza

    2007-12-01

    Full Text Available Phase equilibrium calculations at high pressures have been a continuous challenge for scientists and engineers. Traditionally, this task has been performed by solving a system of nonlinear algebraic equations originating from isofugacity equations. The reliability and accuracy of the solutions are strongly dependent on the initial guess, especially due to the fact that the phase equilibrium problems frequently have multiple roots. This work is focused on the application of a subdivision algorithm for thermodynamic calculations at high pressures. The subdivision algorithm consists in the application of successive subdivisions at a given initial interval (rectangle of variables and a systematic test to verify the existence of roots in each subinterval. If the interval checked passes in the test, then it is retained; otherwise it is discharged. The algorithm was applied for vapor-liquid, solid-fluid and solid-vapor-liquid equilibrium as well as for phase stability calculations for binary and multicomponent systems. The results show that the proposed algorithm was capable of finding all roots of all high-pressure thermodynamic problems investigated, independent of the initial guess used.

  11. New phase equilibrium analyzer for determination of the vapor-liquid equilibrium of carbon dioxide and permanent gas mixtures for carbon capture and storage.

    Science.gov (United States)

    Ke, Jie; Parrott, Andrew J; Sanchez-Vicente, Yolanda; Fields, Peter; Wilson, Richard; Drage, Trevor C; Poliakoff, Martyn; George, Michael W

    2014-08-01

    A high-pressure, phase equilibrium analyzer incorporating a fiber-optic reflectometer is described. The analyzer has been designed for measuring the vapor-liquid equilibrium data of multi-component mixtures of carbon dioxide and permanent gases, providing a novel tool to acquire of a large number of phase equilibrium data for the development of the new carbon capture and storage technologies. We demonstrate that the analyzer is suitable for determining both the bubble- and dew-point lines at temperature from 253 K and pressure up to 25 MPa using pure CO2 and two binary mixtures of CO2 + N2 and CO2 + H2.

  12. Cold Model Study and Commercial Test on Novel Vapor-Liquid Distributor of Hydroprocessing Reactor

    Institute of Scientific and Technical Information of China (English)

    Wang Shaobing; Zhang Zhanzhu; Wu Defei; Guo Qingming

    2007-01-01

    A novel vapor-liquid distributor was developed on the basis of sufficient study on the existing distributors applied in hydroprocessing reactors.The cold model test data showed that the fluid distribution performance of the novel vapor-liquid distributor was evidently better than the traditional one.Commercial tests of the new distributor were carried out in the 300 kt/a gas oil hydrotreating reactor at SINOPEC Changling Branch Company,showing that the new vapor-liquid distributor could improve the fluid distribution,promote the hydrotreating efficiency and lead to better performance than the traditional one.

  13. Correlation of vapor-liquid equilibrium ratio of hydrogen

    Energy Technology Data Exchange (ETDEWEB)

    Jin, Z.L.; Greenkorn, R.A.; Chao, K.C. [Purdue Univ., West Lafayette, IN (United States). School of Chemical Engineering

    1995-06-01

    In this work the correlation of vapor-liquid equilibrium ratio of hydrogen in the Chao-Seader correlation is updated with the use of new experimental data that have appeared in the intervening years. The correlation is extended in the direction of high temperature where much new data have been reported over a wide pressure range. The hydrogen correlation in the Chao-Seader correlation was based on experimental data in the temperature range of approximately 200--530 K that was the full extent of available data at the time. Grayson and Streed (1963) extended the hydrogen correlation to higher temperature using proprietary data on oil fractions. Since then a great deal of experimental investigation has been performed to determine the solubility of hydrogen at temperatures up to 730 K and pressure up to 25 MPa. Sebastian and coworkers (1981) developed a correlation for the solubility of hydrogen based on the expanded database. In this work the authors develop a new equation for the standard state liquid fugacity of hydrogen based on the expanded current database. The new equation will be useful to replace the equation for v of hydrogen in the Chao-Seader correlation that is found in process design software packages.

  14. Modeling phase equilibria of alkanols with the simplified PC-SAFT equation of state and generalized pure compound parameters

    DEFF Research Database (Denmark)

    Grenner, Andreas; Kontogeorgis, Georgios; von Solms, Nicolas

    2007-01-01

    The simplified PC-SAFT equation of state has been applied to liquid-liquid, vapor-liquid and solid-liquid equilibria for mixtures containing 1-or 2-alkanols with alkanes, aromatic hydrocarbons, CO2 and water. For the alkanols we use generalized pure compound parameters. This means that two...

  15. High-pressure apparatus

    NARCIS (Netherlands)

    Schepdael, van L.J.M.; Bartels, P.V.; Berg, van den R.W.

    1999-01-01

    The invention relates to a high-pressure device (1) having a cylindrical high-pressure vessel (3) and prestressing means in order to exert an axial pressure on the vessel. The vessel (3) can have been formed from a number of layers of composite material, such as glass, carbon or aramide fibers which

  16. Modeling p VT Properties and Vapor-Liquid Equilibrium of Ionic Liquids Using Cubic-plus-association Equation of State

    Institute of Scientific and Technical Information of China (English)

    马俊; 李进龙; 范冬福; 彭昌军; 刘洪来; 胡英

    2011-01-01

    Combining Peng-Robinson (PR) equation of state (EoS) with an association model derived from shield-sticky method (SSM) by Liu et al., a new cubic-plus-association (CPA) EoS is proposed to describe the ther-modynamic properties of pure ionic liquids (ILs) and their mixtures. The new molecular parameters for 25 ILs are obtained by fitting the experimental density data over a wide temperature and pressure range, and the overall aver-age deviation is 0.22%. The model parameter b for homologous ILs shows a good linear relationship with their mo-lecular mass, so the number of model parameters is reduced effectively. Using one temperature-independent binary adjustable parameter kij, satisfactory correlations of vapor-liquid equilibria (VLE) for binary mixtures of ILs + non-associating solvents and + associating solvents are obtained with the overall average deviation of vapor pressure 2.91% and 7.01%, respectively. In addition, VLE results for ILs + non-associating mixtures from CPA, lattice-fluid (LF) and square-well chain fluids with variable range (SWCF-VR) EoSs are compared.

  17. Design, fabrication and performance evaluation of a vaporizing liquid microthruster

    Science.gov (United States)

    Kundu, Pijus; Kanti Bhattacharyya, Tarun; Das, Soumen

    2012-02-01

    A recent application domain of MEMS technology is in the development of microthrusters for micro-/nanosatellites. Among the various types of MEMS microthruster developed so far, the vaporizing liquid microthruster (VLM) has been widely explored for its capability to produce continuously variable thrust in the micro-Newton (µN) to mili-Newton (mN) range. This paper reports the design and experimental validation of silicon MEMS VLM consisting of a microcavity, inlet channel and converging-diverging (C-D) in-plane exit nozzle integrated in two micromachined bonded chips and sandwiched between two p-diffused microheaters, located at the top and bottom surface of the device. Structural configuration was designed using simple analytical equations to achieve maximum thrust force by controlling the inlet propellant flow and heater power of VLM in an efficient way. In addition, a 3D model using a computational fluid dynamics technique was constructed to simulate the aft section of VLM for the investigation of its aerodynamic behavior. The device fabrication and testing have been briefly described. The fabricated VLM is capable to produce 1 mN thrust using maximum heater power of 3.6 W at a water flow rate of 2.04 mg s-1 using an in-plane C-D exit nozzle of throat area 130 µm × 100 µm. A detailed thrust force measurement was carried out with the variation of input heater power for different mass flow conditions and exit to throat area ratio of the exit nozzle, and the results were interpreted with the theoretical model. The model gives considerable physical insight in the operation of the VLM. Finally, a performance comparison with other published VLM results indicates that the present design can yield comparatively more thrust force with much less input power. A performance comparison with other published VLM results indicates that the present design can achieve improved performance by integrating two heaters with appropriate chamber volume in respect of propellant flow

  18. High Pressure Biomass Gasification

    Energy Technology Data Exchange (ETDEWEB)

    Agrawal, Pradeep K [Georgia Tech Research Corporation, Atlanta, GA (United States)

    2016-07-29

    According to the Billion Ton Report, the U.S. has a large supply of biomass available that can supplement fossil fuels for producing chemicals and transportation fuels. Agricultural waste, forest residue, and energy crops offer potential benefits: renewable feedstock, zero to low CO2 emissions depending on the specific source, and domestic supply availability. Biomass can be converted into chemicals and fuels using one of several approaches: (i) biological platform converts corn into ethanol by using depolymerization of cellulose to form sugars followed by fermentation, (ii) low-temperature pyrolysis to obtain bio-oils which must be treated to reduce oxygen content via HDO hydrodeoxygenation), and (iii) high temperature pyrolysis to produce syngas (CO + H2). This last approach consists of producing syngas using the thermal platform which can be used to produce a variety of chemicals and fuels. The goal of this project was to develop an improved understanding of the gasification of biomass at high pressure conditions and how various gasification parameters might affect the gasification behavior. Since most downstream applications of synags conversion (e.g., alcohol synthesis, Fischer-Tropsch synthesis etc) involve utilizing high pressure catalytic processes, there is an interest in carrying out the biomass gasification at high pressure which can potentially reduce the gasifier size and subsequent downstream cleaning processes. It is traditionally accepted that high pressure should increase the gasification rates (kinetic effect). There is also precedence from coal gasification literature from the 1970s that high pressure gasification would be a beneficial route to consider. Traditional approach of using thermogravimetric analyzer (TGA) or high-pressure themogravimetric analyzer (PTGA) worked well in understanding the gasification kinetics of coal gasification which was useful in designing high pressure coal gasification processes. However

  19. Experimental analysis on adjusting performance of vapor-liquid two-phase flow controller

    Institute of Scientific and Technical Information of China (English)

    LI Hui-jun; TU Shan

    2006-01-01

    The vapor-liquid self-adjusting controller is an innovative automatic regulating valve. In order to ensure adjusted objects run safely and economically, the controller automatically adjusts the liquid flux to keep liquid level at a required level according to physical properties of vapor-liquid two-phase fluid. The adjusting mechanics, the controller' s performance and influencing factors of its stability have been analyzed in this paper. The theoretical analysis and successful applications have demonstrated this controller can keep the liquid level steady with good performance. The actual application in industry has shown that the controller can satisfactorily meet the requirement of industrial production and has wide application areas.

  20. Vapor-liquid equilibrium thermodynamics of N2 + CH4 - Model and Titan applications

    Science.gov (United States)

    Thompson, W. R.; Zollweg, John A.; Gabis, David H.

    1992-01-01

    A thermodynamic model is presented for vapor-liquid equilibrium in the N2 + CH4 system, which is implicated in calculations of the Titan tropospheric clouds' vapor-liquid equilibrium thermodynamics. This model imposes constraints on the consistency of experimental equilibrium data, and embodies temperature effects by encompassing enthalpy data; it readily calculates the saturation criteria, condensate composition, and latent heat for a given pressure-temperature profile of the Titan atmosphere. The N2 content of condensate is about half of that computed from Raoult's law, and about 30 percent greater than that computed from Henry's law.

  1. High-pressure cloud point data for the system glycerol + olive oil + n-butane + AOT

    Directory of Open Access Journals (Sweden)

    J. P. Bender

    2008-09-01

    Full Text Available This work reports high-pressure cloud point data for the quaternary system glycerol + olive oil + n-butane + AOT surfactant. The static synthetic method, using a variable-volume view cell, was employed for obtaining the experimental data at pressures up to 27 MPa. The effects of glycerol/olive oil concentration and surfactant addition on the pressure transition values were evaluated in the temperature range from 303 K to 343 K. For the system investigated, vapor-liquid (VLE, liquid-liquid (LLE and vapor-liquid-liquid (VLLE equilibrium were recorded. It was experimentally observed that, at a given temperature and surfactant content, an increase in the concentration of glycerol/oil ratio led to a pronounced increase in the slope of the liquid-liquid coexistence curve. A comparison with results reported for the same system but using propane as solvent showed that much lower pressure transition values are obtained when using n-butane.

  2. Studies on micro-structures at vapor-liquid interfaces of film boiling on hot liquid surface at arriving of a shock pressure

    Energy Technology Data Exchange (ETDEWEB)

    Inoue, Akira; Lee, S. [Tokyo Inst. of Tech. (Japan)

    1998-01-01

    In vapor explosions, a pressure wave (shock wave) plays a fundamental role in the generation, propagation and escalation of the explosion. Transient volume change by rapid heat flow from a high temperature liquid to a low temperature volatile one and phase change generate micro-scale flow and the pressure wave. One of key issues for the vapor explosion is to make clear the mechanism to support the explosive energy release from hot drop to cold liquid. According to our observations by an Image Converter Camera, growth rate of vapor film around a hot tin drop became several times higher than that around a hot Platinum tube at the same conditions when a pressure pulse collapsed the film. The thermally induced fragmentation was followed by the explosive growth rate of the hot drop. In the previous report, we have proposed that the interface instability and fragmentation model in which the fine Taylor instability of vapor-liquid interface at the collapsing and re-growth phase of vapor film and the instability induced by the high pressure spots at the drop surface were assumed. In this study, the behavior of the vapor-liquid interface region at arrival of a pressure pulse was investigated by the CIPRIS code which is able to simulate dynamics of transient multi-phase interface regions. It is compared with the observation results. Through detailed investigations of these results, the mechanisms of the thermal fragmentation of single drop are discussed. (J.P.N.)

  3. Experimental determination of the (vapor + liquid) equilibrium data of binary mixtures of fatty acids by differential scanning calorimetry

    Energy Technology Data Exchange (ETDEWEB)

    Matricarde Falleiro, Rafael M. [LPT, Department of Chemical Processes (DPQ), School of Chemical Engineering, University of Campinas (UNICAMP), P.O. Box 6066, 13083-970 Campinas, SP (Brazil); Meirelles, Antonio J.A. [EXTRAE, Department of Food Engineering (DEA), School of Food Engineering, University of Campinas (UNICAMP), P.O. Box 6121, 13083-862 Campinas, SP (Brazil); Kraehenbuehl, Maria A., E-mail: mak@feq.unicamp.b [LPT, Department of Chemical Processes (DPQ), School of Chemical Engineering, University of Campinas (UNICAMP), P.O. Box 6066, 13083-970 Campinas, SP (Brazil)

    2010-01-15

    (Vapor + liquid) equilibrium (VLE) data for three binary mixtures of saturated fatty acids were obtained by differential scanning calorimetry (DSC). However, changes in the calorimeter pressure cell and the use of hermetic pans with holes (phi = 250 mm) in the lids were necessary to make it possible to apply this analytical technique, obtaining accurate results with smaller samples and shorter operational times. The systems evaluated in this study were: myristic acid (C{sub 14:0}) + palmitic acid (C{sub 16:0}), myristic acid (C{sub 14:0}) + stearic acid (C{sub 18:0}), and palmitic acid (C{sub 16:0}) + stearic acid (C{sub 18:0}), all measured at 50 mm Hg and with mole fractions between 0.0 and 1.0 in relation to the most volatile component of each diagram. The fugacity coefficients for the components in the vapor phase were calculated using the Hayden and O'Connell method [J.G. Hayden, J.P. O'Connell, Ind. Eng. Chem. Process Design Develop. 14 (3) (1975) 209-216] and the activity coefficients for the liquid phase were correlated with the traditional g{sup E} models (NRTL [H. Renon, J.M. Prausnitz, Aiche J. 14 (1968) 135-144], UNIQUAC [D.S. Abrams, J.M. Prausnitz, Aiche J. 21 (1975) 116-128], and Wilson [J.M. Prausnitz, N.L. Linchtenthaler, E.G. Azevedo, Molecular Thermodynamics of Fluid-phase Equilibria, River-Prentice Hall, Upper Saddle, 1999]). The sets of parameters were then compared in order to determine which adjustments best represented the VLE.

  4. Chromium at High Pressure

    Science.gov (United States)

    Jaramillo, Rafael

    2012-02-01

    Chromium has long served as the archetype of spin density wave magnetism. Recently, Jaramillo and collaborators have shown that Cr also serves as an archetype of magnetic quantum criticality. Using a combination of x-ray diffraction and electrical transport measurements at high pressures and cryogenic temperatures in a diamond anvil cell, they have demonstrated that the N'eel transition (TN) can be continuously suppressed to zero, with no sign of a concurrent structural transition. The order parameter undergoes a broad regime of exponential suppression, consistent with the weak coupling paradigm, before deviating from a BCS-like ground state within a narrow but accessible quantum critical regime. The quantum criticality is characterized by mean field scaling of TN and non mean field scaling of the transport coefficients, which points to a fluctuation-induced reconstruction of the critical Fermi surface. A comparison between pressure and chemical doping as means to suppress TN sheds light on different routes to the quantum critical point and the relevance of Fermi surface nesting and disorder at this quantum phase transition. The work by Jaramillo et al. is broadly relevant to the study of magnetic quantum criticality in a physically pure and theoretically tractable system that balances elements of weak and strong coupling. [4pt] [1] R. Jaramillo, Y. Feng, J. Wang & T. F. Rosenbaum. Signatures of quantum criticality in pure Cr at high pressure. Proc. Natl. Acad. Sci. USA 107, 13631 (2010). [0pt] [2] R. Jaramillo, Y. Feng, J. C. Lang, Z. Islam, G. Srajer, P. B. Littlewood, D. B. McWhan & T. F. Rosenbaum. Breakdown of the Bardeen-Cooper-Schrieffer ground state at a quantum phase transition. Nature 459, 405 (2009).

  5. Impact of Friedel oscillations on vapor-liquid equilibria and supercritical properties in two and three dimensions

    Science.gov (United States)

    Desgranges, Caroline; Huber, Landon; Delhommelle, Jerome

    2016-07-01

    We determine the impact of the Friedel oscillations on the phase behavior, critical properties, and thermodynamic contours in films [two dimensions (2 D )] and bulk phases [three dimensions (3 D )]. Using expanded Wang-Landau simulations, we calculate the grand-canonical partition function and, in turn, the thermodynamic properties of systems modeled with a linear combination of the Lennard-Jones and Dzugutov potentials, weighted by a parameter X (0 X X allows us to control the height of the first Friedel oscillation and to provide a complete characterization of the effect of the metal-like character in the potential on the thermodynamic properties over a wide range of conditions. For 3 D systems, we are able to show that the critical parameters exhibit a linear dependence on X and that the loci for the thermodynamic state points, for which the system shows the same compressibility factor or enthalpy as an ideal gas, are two straight lines spanning the subcritical and supercritical regions of the phase diagram for all X values. Reducing the dimensionality to 2 D results in a loss of impact of the Friedel oscillation on the critical properties, as evidenced by the virtually constant critical density across the range of X values. Furthermore, our results establish that the straightness of the two ideality lines is retained in 2 D and is independent from the height of the first Friedel oscillation in the potential.

  6. Modeling and measurements of solid-liquid and vapor-liquid equilibria of polyols and carbohydrates in aqueous solution

    DEFF Research Database (Denmark)

    Jonsdottir, Svava Osk; Cooke, S.A.; Macedo, E.A.

    2002-01-01

    The solubilities of five saccharides in water have been measured at various temperatures. This includes the monosaccharides xylose and galactose, and the disaccharides maltose monohydrate, cellobiose and trehalose dihydrate. A method that uses interaction energies and interaction parameters calcu...

  7. State conditions transferability of vapor-liquid equilibria via fluctuation solution theory with correlation function integrals from molecular dynamics simulations

    DEFF Research Database (Denmark)

    Christensen, Steen; Peters, Günther H.J.; Hansen, Flemming Yssing

    2007-01-01

    The ‘State Conditions Transferability’ category of IFPSC 2006 tests prediction of binary vapor–liquid isotherms for mixtures of ethanol and the refrigerant HFF-227ea (1,1,1,2,3,3,3-heptafluoropropane). We predict these isotherms using fluctuation solution theory (FST). The method is based...

  8. Modeling and measurements of solid-liquid and vapor-liquid equilibria of polyols and carbohydrates in aqueous solution

    DEFF Research Database (Denmark)

    Jonsdottir, Svava Osk; Cooke, S.A.; Macedo, E.A.

    2002-01-01

    calculated with molecular mechanics methods has shown to give good predictions of the phase behavior of a variety of mixtures, including glycols and small saccharides in aqueous solution. The method is completely predictive, as the strength of the molecular interactions is determined with a theoretical...... and saccharides in aqueous solution have been predicted with this method, giving results in excellent agreement with the experimental values....

  9. [High Pressure Gas Tanks

    Science.gov (United States)

    Quintana, Rolando

    2002-01-01

    Four high-pressure gas tanks, the basis of this study, were especially made by a private contractor and tested before being delivered to NASA Kennedy Space Center. In order to insure 100% reliability of each individual tank the staff at KSC decided to again submit the four tanks under more rigorous tests. These tests were conducted during a period from April 10 through May 8 at KSC. This application further validates the predictive safety model for accident prevention and system failure in the testing of four high-pressure gas tanks at Kennedy Space Center, called Continuous Hazard Tracking and Failure Prediction Methodology (CHTFPM). It is apparent from the variety of barriers available for a hazard control that some barriers will be more successful than others in providing protection. In order to complete the Barrier Analysis of the system, a Task Analysis and a Biomechanical Study were performed to establish the relationship between the degree of biomechanical non-conformities and the anomalies found within the system on particular joints of the body. This relationship was possible to obtain by conducting a Regression Analysis to the previously generated data. From the information derived the body segment with the lowest percentage of non-conformities was the neck flexion with 46.7%. Intense analysis of the system was conducted including Preliminary Hazard Analysis (PHA), Failure Mode and Effect Analysis (FMEA), and Barrier Analysis. These analyses resulted in the identification of occurrences of conditions, which may be becoming hazardous in the given system. These conditions, known as dendritics, may become hazards and could result in an accident, system malfunction, or unacceptable risk conditions. A total of 56 possible dendritics were identified. Work sampling was performed to observe the occurrence each dendritic. The out of control points generated from a Weighted c control chart along with a Pareto analysis indicate that the dendritics "Personnel not

  10. Universal adsorption at the vapor-liquid interface near the consolute point

    Science.gov (United States)

    Schmidt, James W.

    1990-01-01

    The ellipticity of the vapor-liquid interface above mixtures of methylcyclohexane (C7H14) and perfluoromethylcyclohexane (C7F14) has been measured near the consolute point T(c) = 318.6 K. The data are consistent with a model of the interface that combines a short-ranged density-vs height profile in the vapor phase with a much longer-ranged composition-versus-height profile in the liquid. The value of the free parameter produced by fitting the model to the data is consistent with results from two other simple mixtures and a mixture of a polymer and solvent. This experiment combines precision ellipsometry of the vapor-liquid interface with in situ measurements of refractive indices of the liquid phases, and it precisely locates the consolute point.

  11. Thermal Lattice Boltzmann Simulations for Vapor-Liquid Two-Phase Flows in Two Dimensions

    Science.gov (United States)

    Wei, Yikun; Qian, Yuehong

    2011-11-01

    A lattice Boltzmann model with double distribution functions is developed to simulate thermal vapor-liquid two-phase flows. In this model, the so-called mesoscopic inter-particle pseudo-potential for the single component multi-phase lattice Boltzmann model is used to simulate the fluid dynamics and the internal energy field is simulated by using a energy distribution function. Theoretical results for large-scale dynamics including the internal energy equation can be derived and numerical results for the coexistence curve of vapor-liquid systems are in good agreement with the theoretical predictions. It is shown from numerical simulations that the model has the ability to mimic phase transitions, bubbly flows and slugging flows. This research is support in part by the grant of Education Ministry of China IRT0844 and the grant of Shanghai CST 11XD1402300.

  12. Joule-Thomson Inversion in Vapor-Liquid-Solid Solution Systems

    Science.gov (United States)

    Nichita, Dan Vladimir; Pauly, Jerome; Daridon, Jean-Luc

    2009-07-01

    Solid phase precipitation can greatly affect thermal effects in isenthalpic expansions; wax precipitation may occur in natural hydrocarbon systems in the range of operating conditions, the wax appearance temperature being significantly higher (as high as 350 K) for hyperbaric fluids. Recently, methods for calculating the Joule-Thomson inversion curve (JTIC) for two-phase mixtures, and for three-phase vapor-liquid-multisolid systems have been proposed. In this study, an approach for calculating the JTIC for the vapor-liquid-solid solution systems is presented. The JTIC is located by tracking extrema and angular points of enthalpy departure variations versus pressure at isothermal conditions. The proposed method is applied to several complex synthetic and naturally occurring hydrocarbon systems. The JTIC can exhibit several distinct branches (which may lie within two- or three-phase regions or follow phase boundaries), multiple inversion temperatures at fixed pressure, as well as multiple inversion pressures at given temperature.

  13. Microspheres for the Growth of Silicon Nanowires via Vapor-Liquid-Solid Mechanism

    Directory of Open Access Journals (Sweden)

    Arancha Gómez-Martínez

    2014-01-01

    Full Text Available Silicon nanowires have been synthesized by a simple process using a suitable support containing silica and carbon microspheres. Nanowires were grown by thermal chemical vapor deposition via a vapor-liquid-solid mechanism with only the substrate as silicon source. The curved surface of the microsized spheres allows arranging the gold catalyst as nanoparticles with appropriate dimensions to catalyze the growth of nanowires. The resulting material is composed of the microspheres with the silicon nanowires attached on their surface.

  14. Correlation of vapor - liquid equilibrium data for acetic acid - isopropanol - water - isopropyl acetate mixtures

    Directory of Open Access Journals (Sweden)

    B. A. Mandagarán

    2006-03-01

    Full Text Available A correlation procedure for the prediction of vapor - liquid equilibrium of acetic acid - isopropanol - water - isopropyl acetate mixtures has been developed. It is based on the NRTL model for predicting liquid activity coefficients, and on the Hayden-O'Connell second virial coefficients for predicting the vapor phase of systems containing association components. When compared with experimental data the correlation shows a good agreement for binary and ternary data. The correlation also shows good prediction for reactive quaternary data.

  15. Mie potentials for phase equilibria calculations: application to alkanes and perfluoroalkanes.

    Science.gov (United States)

    Potoff, Jeffrey J; Bernard-Brunel, Damien A

    2009-11-05

    Transferable united-atom force fields, based on n - 6 Lennard-Jones potentials, are presented for normal alkanes and perfluorocarbons. It is shown that by varying the repulsive exponent the range of the potential can be altered, leading to improved predictions of vapor pressures while also reproducing saturated liquid densities to high accuracy. Histogram-reweighting Monte Carlo simulations in the grand canonical ensemble are used to determine the vapor liquid coexistence curves, vapor pressures, heats of vaporization, and critical points for normal alkanes methane through tetradecane, and perfluorocarbons perfluoromethane through perfluorooctane. For all molecules studied, saturated liquid densities are reproduced to within 1% of experiment. Vapor pressures for normal alkanes and perfluorocarbons were predicted to within 3% and 6% of experiment, respectively. Calculations performed for binary mixture vapor-liquid equilibria for propane + pentane show excellent agreement with experiment, while slight deviations are observed for the ethane + perfluoroethane mixture.

  16. High-pressure neutron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Hongwu [Los Alamos National Laboratory

    2011-01-10

    This lecture will cover progress and prospect of applications of high-pressure neutron diffraction techniques to Earth and materials sciences. I will first introduce general high-pressure research topics and available in-situ high-pressure techniques. Then I'll talk about high-pressure neutron diffraction techniques using two types of pressure cells: fluid-driven and anvil-type cells. Lastly, I will give several case studies using these techniques, particularly, those on hydrogen-bearing materials and magnetic transitions.

  17. Testing the recent charge-on-spring type polarizable water models. II. Vapor-liquid equilibrium

    Science.gov (United States)

    Kiss, Péter T.; Baranyai, András

    2012-11-01

    We studied the vapor-liquid coexistence region of seven molecular models of water. All models use the charge-on-spring (COS) method to express polarization. The studied models were the COS/G2, COS/G3 [H. Yu and W. F. van Gunsteren, J. Chem. Phys. 121, 9549 (2004), 10.1063/1.1805516], the SWM4-DP [G. Lamoureux, A. D. MacKerell, Jr., and B. Roux, J. Chem. Phys. 119, 5185 (2003), 10.1063/1.1598191], the SWM4-NDP [G. Lamoureux, E. Harder, I. V. Vorobyov, B. Roux, and A. D. MacKerell, Jr., Chem. Phys. Lett. 418, 245 (2006), 10.1016/j.cplett.2005.10.135], and three versions of our model, the BKd1, BKd2, and BKd3. The BKd1 is the original Gaussian model [P. T. Kiss, M. Darvas, A. Baranyai, and P. Jedlovszky, J. Chem. Phys. 136, 114706 (2012), 10.1063/1.3692602] with constant polarization and with a simple exponential repulsion. The BKd2 applies field-dependent polarizability [A. Baranyai and P. T. Kiss, J. Chem. Phys. 135, 234110 (2011), 10.1063/1.3670962], while the BKd3 model has variable size to approximate the temperature-density (T-ρ) curve of water [P. T. Kiss and A. Baranyai, J. Chem. Phys. 137, 194102 (2012), 10.1063/1.4767063]. We calculated the second virial coefficient, the heat of vaporization, equilibrium vapor pressure, the vapor-liquid coexistence curve, and the surface tension in terms of the temperature. We determined and compared the critical temperatures, densities, and pressures of the models. We concluded that the high temperature slope of the (T-ρ) curve accurately predicts the critical temperature. We found that Gaussian charge distributions have clear advantages over the point charges describing the critical region. It is impossible to describe the vapor-liquid coexistence properties consistently with nonpolarizable models, even if their critical temperature is correct.

  18. Testing the recent charge-on-spring type polarizable water models. II. Vapor-liquid equilibrium.

    Science.gov (United States)

    Kiss, Péter T; Baranyai, András

    2012-11-21

    We studied the vapor-liquid coexistence region of seven molecular models of water. All models use the charge-on-spring (COS) method to express polarization. The studied models were the COS∕G2, COS∕G3 [H. Yu and W. F. van Gunsteren, J. Chem. Phys. 121, 9549 (2004)], the SWM4-DP [G. Lamoureux, A. D. MacKerell, Jr., and B. Roux, J. Chem. Phys. 119, 5185 (2003)], the SWM4-NDP [G. Lamoureux, E. Harder, I. V. Vorobyov, B. Roux, and A. D. MacKerell, Jr., Chem. Phys. Lett. 418, 245 (2006)], and three versions of our model, the BKd1, BKd2, and BKd3. The BKd1 is the original Gaussian model [P. T. Kiss, M. Darvas, A. Baranyai, and P. Jedlovszky, J. Chem. Phys. 136, 114706 (2012)] with constant polarization and with a simple exponential repulsion. The BKd2 applies field-dependent polarizability [A. Baranyai and P. T. Kiss, J. Chem. Phys. 135, 234110 (2011)], while the BKd3 model has variable size to approximate the temperature-density (T-ρ) curve of water [P. T. Kiss and A. Baranyai, J. Chem. Phys. 137, 194102 (2012)]. We calculated the second virial coefficient, the heat of vaporization, equilibrium vapor pressure, the vapor-liquid coexistence curve, and the surface tension in terms of the temperature. We determined and compared the critical temperatures, densities, and pressures of the models. We concluded that the high temperature slope of the (T-ρ) curve accurately predicts the critical temperature. We found that Gaussian charge distributions have clear advantages over the point charges describing the critical region. It is impossible to describe the vapor-liquid coexistence properties consistently with nonpolarizable models, even if their critical temperature is correct.

  19. Corner wetting during the vapor-liquid-solid growth of faceted nanowires

    Science.gov (United States)

    Spencer, Brian; Davis, Stephen

    2016-11-01

    We consider the corner wetting of liquid drops in the context of vapor-liquid-solid growth of nanowires. Specifically, we construct numerical solutions for the equilibrium shape of a liquid drop on top of a faceted nanowire by solving the Laplace-Young equation with a free boundary determined by mixed boundary conditions. A key result for nanowire growth is that for a range of contact angles there is no equilibrium drop shape that completely wets the corner of the faceted nanowire. Based on our numerical solutions we determine the scaling behavior for the singular surface behavior near corners of the nanowire in terms of the Young contact angle and drop volume.

  20. Finite-size scaling study of dynamic critical phenomena in a vapor-liquid transition

    Science.gov (United States)

    Midya, Jiarul; Das, Subir K.

    2017-01-01

    Via a combination of molecular dynamics (MD) simulations and finite-size scaling (FSS) analysis, we study dynamic critical phenomena for the vapor-liquid transition in a three dimensional Lennard-Jones system. The phase behavior of the model has been obtained via the Monte Carlo simulations. The transport properties, viz., the bulk viscosity and the thermal conductivity, are calculated via the Green-Kubo relations, by taking inputs from the MD simulations in the microcanonical ensemble. The critical singularities of these quantities are estimated via the FSS method. The results thus obtained are in nice agreement with the predictions of the dynamic renormalization group and mode-coupling theories.

  1. Thermodynamic Study of the Role of Interface Curvature on Multicomponent Vapor-Liquid Phase Equilibrium.

    Science.gov (United States)

    Shardt, Nadia; Elliott, Janet A W

    2016-04-14

    The effect of interface curvature on phase equilibrium has been much more studied for single-component than multicomponent systems. We isolate the effect of curvature on multicomponent vapor-liquid equilibrium (VLE) phase envelopes and phase composition diagrams using the ideal system methanol/ethanol and the nonideal system ethanol/water as illustrative examples. An important finding is how nanoscale interface curvature shifts the azeotrope (equal volatility point) of nonideal systems. Understanding of the effect of curvature on VLE can be exploited in future nanoscale prediction and design.

  2. Raman Spectroscopy at High Pressures

    Directory of Open Access Journals (Sweden)

    Alexander F. Goncharov

    2012-01-01

    Full Text Available Raman spectroscopy is one of the most informative probes for studies of material properties under extreme conditions of high pressure. The Raman techniques have become more versatile over the last decades as a new generation of optical filters and multichannel detectors become available. Here, recent progress in the Raman techniques for high-pressure research and its applications in numerous scientific disciplines including physics and chemistry of materials under extremes, earth and planetary science, new materials synthesis, and high-pressure metrology will be discussed.

  3. Capillary stability of vapor-liquid-solid crystallization processes and their comparison to Czochralski and Stepanov growth methods

    Science.gov (United States)

    Nebol'sin, Valery A.; Suyatin, Dmitry B.; Dunaev, Alexander I.; Tatarenkov, Alexander F.

    2017-04-01

    Epitaxial semiconductor nanowires grown with vapor-liquid-solid crystallization processes are very attractive nanoscale objects for many different applications. Despite extensive studies of the growth mechanism, there is still a lack of understanding of the growth process; in particular, the stability of the vapor-liquid-solid crystallization process has not previously been studied. Here we examine the capillary stability of the vapor-liquid-solid growth of nanowires and filamentary crystals with different diameters and demonstrate that the growth is stable for small Bond numbers when the meniscus height is linearly dependent on catalyst diameter. The capillary stability of vapor-liquid-solid growth is also compared with capillary stability in the Stepanov and Czochralski crystal growth methods; it is shown that capillary stability is not possible in the Czochralski method, although it is possible in the Stepanov growth method when the ratio of crystal diameter to shaper diameter is >1/2. These findings are important for better understanding and improved control of the growth of nanowires and filamentary crystals and indicate, for example, that large diameter filamentary crystals can be grown via a vapor-liquid-solid mechanism if the influence of gravity forces on the liquid catalytic particle shape can be reduced.

  4. Low-temperature, vapor-liquid-solid, laterally grown silicon films using alloyed catalysts

    Science.gov (United States)

    LeBoeuf, Jerome L.; Brodusch, Nicolas; Gauvin, Raynald; Quitoriano, Nathaniel J.

    2014-12-01

    Using amorphous oxide templates known as micro-crucibles which confine a vapor-liquid-solid catalyst to a specific geometry, two-dimensional silicon thin-films of a single orientation have been grown laterally over an amorphous substrate and defects within crystals have been necked out. The vapor-liquid-solid catalysts consisted nominally of 99% gold with 1% titanium, chromium, or aluminum, and each alloy affected the processing of micro-crucibles and growth within them significantly. It was found that chromium additions inhibited the catalytic effect of the gold catalysts, titanium changed the morphology of the catalyst during processing and aluminum stabilized a potential third phase in the gold-silicon system upon cooling. Two mechanisms for growing undesired nanowires were identified both of which hindered the VLS film growth, fast silane cracking rates and poor gold etching, which left gold nanoparticles near the gold-vapor interface. To reduce the silane cracking rates, growth was done at a lower temperature while an engineered heat and deposition profile helped to reduce NWs caused by the second mechanism. Through experimenting with catalyst compositions, the fundamental mechanisms which produce concentration gradients across the gold-silicon alloy within a given micro-crucible have been proposed. Using the postulated mechanisms, micro-crucibles were designed which promote high-quality, single crystal growth of semiconductors.

  5. Diffusivity and hydrodynamic drag of nanoparticles at a vapor-liquid interface

    Science.gov (United States)

    Koplik, Joel; Maldarelli, Charles

    2017-02-01

    Measurements of the surface diffusivity of colloidal spheres translating along a vapor-liquid interface show an unexpected decrease in diffusivity, or increase in surface drag (from the Stokes-Einstein relation), when the particles situate further into the vapor phase. However, direct measurements of the surface drag from the colloid velocity due to an external force find the expected decrease with deeper immersion into the vapor. We perform molecular dynamics simulations of the diffusivity and force experiments for a nanoparticle with a small surface roughness at a vapor-liquid interface to examine the effect of contact line fluctuations. The drag calculated from both calculations agree and decrease as the particle positions further into the vapor. The surface drag is smaller than the bulk liquid drag due to the partial submersion into the liquid and the finite thickness of the interfacial zone relative to the nanoparticle size. We observe weak contact line fluctuations and transient pinning events, but these do not give rise to an anomalous increase in drag in this system.

  6. Stability Limit of Water by Metastable Vapor-Liquid Equilibrium with Nanoporous Silicon Membranes.

    Science.gov (United States)

    Chen, I-Tzu; Sessoms, David A; Sherman, Zachary; Choi, Eugene; Vincent, Olivier; Stroock, Abraham D

    2016-06-16

    Liquid can sustain mechanical tension as its pressure drops below the vapor-liquid coexistence line and becomes less than zero, until it reaches the stability limit-the pressure at which cavitation inevitably occurs. For liquid water, its stability limit is still a subject of debate: the results obtained by researchers using a variety of techniques show discrepancies between the values of the stability limit and its temperature dependence as temperature approaches 0 °C. In this work, we present a study of the stability limit of water by the metastable vapor-liquid equilibrium (MVLE) method with nanoporous silicon membranes. We also report on an experimental system which enables tests of the temperature dependence of the stability limit with MVLE. The stability limit we found increases monotonically (larger tension) as temperature approaches 0 °C; this trend contradicts the centrifugal result of Briggs but agrees with the experiments by acoustic cavitation. This result confirms that a quasi-static method can reach stability values similar to that from the dynamic stretching technique, even close to 0 °C. Nevertheless, our results fall in the range of ∼ -20 to -30 MPa, a range that is consistent with the majority of experiments but is far less negative than the limit obtained in experiments involving quartz inclusions and that predicted for homogeneous nucleation.

  7. High-Pressure Vibrational Spectroscopy.

    Science.gov (United States)

    Pogson, Mark

    1987-09-01

    Available from UMI in association with The British Library. Requires signed TDF. The study of solids at high pressure and variable temperature enables development of accurate interatomic potential functions over wide ranges of interatomic distances. A review of the main models used in the determination of these potentials is given in Chapter one. A discussion of phonon frequency as a variable physical parameter reflecting the interatomic potential is given. A high pressure Raman study of inorganic salts of the types MSCN, (M = K,Rb,Cs & NH_4^+ ) and MNO_2, (M = K,Na) has been completed. The studies have revealed two new phases in KNO_2 and one new phase in NaNO _2 at high pressure. The accurate phonon shift data have enabled the determination of the pure and biphasic stability regions of the phases of KNO _2. A discussion of the B1, B2 relationship of univalent nitrites is also given. In the series of thiocyanates studied new phases have been found in all four materials. In both the potassium and rubidium salts two new phases have been detected, and in the ceasium salt one new phase has been detected, all at high pressure, from accurate phonon shift data. These transitions are discussed in terms of second-order mechanisms with space groups suggested for all phases, based on Landau's theory of second-order phase transitions. In the ammonium salt one new phase has been detected. This new phase transition has been interpreted as a second-order transition. The series of molecular crystals CH_3 HgX, (X = Cl,Br & I) has been studied at high pressure and at variable temperature. In Chapter five, their phase behaviour at high pressure is detailed along with the pressure dependencies of their phonon frequencies. In the chloride and the bromide two new phases have been detected. In the bromide one has been detected at high temperature and one at high pressure, and latter being interpreted as the stopping of the methyl rotation. In the chloride one phase has been found at

  8. Measurement and Correlation of Vapor-Liquid Equilibrium for Binary System 1,2-Epoxycyclohexane+1,2-Dichloroethane

    Institute of Scientific and Technical Information of China (English)

    周彩荣; 王海峰; 石晓华; 蒋登高

    2013-01-01

    Vapor-liquid equilibrium data (T, x, y) of binary system 1,2-epoxycyclohexane+1,2-dichloroethane were determined experimentally by using a modified ROSE-Williams equilibrium vaporization system at 101.33 kPa. The results show that this binary system does not have azeotropic point. The vapor-liquid equilibrium data are in thermodynamic consistency. The binary interaction parameters in the Wilson equation are presented with the correlation of vapor-liquid equilibrium data. The measurements of liquid phase composition and bubble point tem-perature are well represented by the Wilson equation. Values of vapor molecular fractions and activity coefficients from the Wilson equation are presented. This work provides important engineering data for the separation of 1,2-dichloroethane and 1,2-epoxycyclohexane .

  9. Investigation of the Phase Equilibria and Interfacial Properties for Non-polar Fluids

    Institute of Scientific and Technical Information of China (English)

    付东; 赵毅

    2005-01-01

    A self-consistent density-functional theory (DFT) was applied to investigate the phase behavior and interfacial properties of non-polar fluids. For the bulk phases, the theory was reduced to the statistical associating fluid theory(SAFF) that provides accurate descriptions of vapor-liquid phase diagrams below the critical region. The phase diagrams in the critical region were corrected by the renormalization group theory (RGT). The density profile in the surface was obtained by minimizing the grand potential. With the same set of molecular parameters, both the phase equilibria and the interfacial properties of non-polar fluids were investigated satisfactorily.

  10. Nanomaterials under high-pressure.

    Science.gov (United States)

    San-Miguel, Alfonso

    2006-10-01

    The use of high-pressure for the study and elaboration of homogeneous nanostructures is critically reviewed. Size effects, the interaction between nanostructures and guest species or the interaction of the nanosystem with the pressure transmitting medium are emphasized. Phase diagrams and the possibilities opened by the combination of pressure and temperature for the elaboration of new nanomaterials is underlined through the examination of three different systems: nanocrystals, nano-cage materials which include fullerites and group-14 clathrates, and single wall nanotubes. This tutorial review is addressed to scientist seeking an introduction or a panoramic view of the study of nanomaterials under high-pressure.

  11. Broad compositional tunability of indium tin oxide nanowires grown by the vapor-liquid-solid mechanism

    Directory of Open Access Journals (Sweden)

    M. Zervos

    2014-05-01

    Full Text Available Indium tin oxide nanowires were grown by the reaction of In and Sn with O2 at 800 °C via the vapor-liquid-solid mechanism on 1 nm Au/Si(001. We obtain Sn doped In2O3 nanowires having a cubic bixbyite crystal structure by using In:Sn source weight ratios > 1:9 while below this we observe the emergence of tetragonal rutile SnO2 and suppression of In2O3 permitting compositional and structural tuning from SnO2 to In2O3 which is accompanied by a blue shift of the photoluminescence spectrum and increase in carrier lifetime attributed to a higher crystal quality and Fermi level position.

  12. Rapid thermal annealing effects on tin oxide nanowires prepared by vapor-liquid-solid technique.

    Science.gov (United States)

    Kar, Ayan; Yang, Jianyong; Dutta, Mitra; Stroscio, Michael A; Kumari, Jyoti; Meyyappan, M

    2009-02-11

    Tin oxide nanowires have been grown on p-type silicon substrates using a gold-catalyst-assisted vapor-liquid-solid growth process. The nanowires were annealed in the presence of oxygen at 700 degrees C for different time intervals. The changes in material properties of the nanowires after annealing were investigated using various characterization techniques. Annealing improves the crystal quality of the nanowires as seen from Raman spectroscopy analysis. Photoluminescence (PL) data indicates a decrease in the oxygen vacancies and defects after annealing, affecting the luminescence from the nanowires. In addition, x-ray photoelectron spectroscopy (XPS) was used to obtain the changes in the tin and oxygen atomic concentrations before and after annealing, from which the stoichiometry was calculated.

  13. Optimized Mie potentials for phase equilibria: Application to noble gases and their mixtures with n-alkanes.

    Science.gov (United States)

    Mick, Jason R; Soroush Barhaghi, Mohammad; Jackman, Brock; Rushaidat, Kamel; Schwiebert, Loren; Potoff, Jeffrey J

    2015-09-21

    Transferrable force fields, based on n-6 Mie potentials, are presented for noble gases. By tuning the repulsive exponent, ni, it is possible to simultaneously reproduce experimental saturated liquid densities and vapor pressures with high accuracy, from the normal boiling point to the critical point. Vapor-liquid coexistence curves for pure fluids are calculated using histogram reweighting Monte Carlo simulations in the grand canonical ensemble. For all noble gases, saturated liquid densities and vapor pressures are reproduced to within 1% and 4% of experiment, respectively. Radial distribution functions, extracted from NVT and NPT Monte Carlo simulations, are in similarly excellent agreement with experimental data. The transferability of the optimized force fields is assessed through calculations of binary mixture vapor-liquid equilibria. These mixtures include argon + krypton, krypton + xenon, methane + krypton, methane + xenon, krypton + ethane, and xenon + ethane. For all mixtures, excellent agreement with experiment is achieved without the introduction of any binary interaction parameters or multi-body interactions.

  14. The generation of HCl in the system CaCl2-H2O: Vapor-liquid relations from 380-500°C

    Science.gov (United States)

    Bischoff, James L.; Rosenbauer, Robert J.; Fournier, Robert O.

    1996-01-01

    We determined vapor-liquid relations (P-T-x) and derived critical parameters for the system CaCl2-H2O from 380-500??C. Results show that the two-phase region of this system is extremely large and occupies a significant portion of the P-T space to which circulation of fluids in the Earth's crust is constrained. Results also show the system generates significant amounts of HCl (as much as 0.1 mol/kg) in the vapor phase buffered by the liquid at surprisingly high pressures (???230 bars at 380??C, CaCl2: CaCl2 + 2H2O = Ca(OH)2 + 2HCl. We interpret the abundance of HCl in the vapor as due to its preference for the vapor phase, and by the preference of Ca(OH)2 for either the liquid phase or solid. The recent recognition of the abundance of CaCl2 in deep brines of the Earth's crust and their hydrothermal mobilization makes the hydrolysis of CaCl2 geologically important. The boiling of Ca-rich brines produces abundant HCl buffered by the presence of the liquid at moderate pressures. The resultant Ca(OH)2 generated by this process reacts with silicates to form a variety of alteration products, such as epidote, whereas the vapor produces acid-alteration of rocks through which it ascends.

  15. Heat transfer for Marangoni convection over a vapor-liquid interface due to an imposed temperature gradient

    Institute of Scientific and Technical Information of China (English)

    Xiaoyan Sheng; Liancun Zheng; Xinxin Zhang

    2008-01-01

    A similarity analysis for Marangoni convection induced flow over a vapor-liquid interface due to an imposed temperature gradient was carried out. The analysis assumes that the surface tension varies linearly with temperature but the temperature variation is a power law function of the location. The similarity solutions are presented numerically and the associated transfer characteristics are discussed.

  16. High pressure neon arc lamp

    Science.gov (United States)

    Sze, Robert C.; Bigio, Irving J.

    2003-07-15

    A high pressure neon arc lamp and method of using the same for photodynamic therapies is provided. The high pressure neon arc lamp includes a housing that encloses a quantity of neon gas pressurized to about 500 Torr to about 22,000 Torr. At each end of the housing the lamp is connected by electrodes and wires to a pulse generator. The pulse generator generates an initial pulse voltage to breakdown the impedance of the neon gas. Then the pulse generator delivers a current through the neon gas to create an electrical arc that emits light having wavelengths from about 620 nanometers to about 645 nanometers. A method for activating a photosensitizer is provided. Initially, a photosensitizer is administered to a patient and allowed time to be absorbed into target cells. Then the high pressure neon arc lamp is used to illuminate the target cells with red light having wavelengths from about 620 nanometers to about 645 nanometers. The red light activates the photosensitizers to start a chain reaction that may involve oxygen free radicals to destroy the target cells. In this manner, a high pressure neon arc lamp that is inexpensive and efficiently generates red light useful in photodynamic therapy is provided.

  17. Phase Equilibria Diagrams Database

    Science.gov (United States)

    SRD 31 NIST/ACerS Phase Equilibria Diagrams Database (PC database for purchase)   The Phase Equilibria Diagrams Database contains commentaries and more than 21,000 diagrams for non-organic systems, including those published in all 21 hard-copy volumes produced as part of the ACerS-NIST Phase Equilibria Diagrams Program (formerly titled Phase Diagrams for Ceramists): Volumes I through XIV (blue books); Annuals 91, 92, 93; High Tc Superconductors I & II; Zirconium & Zirconia Systems; and Electronic Ceramics I. Materials covered include oxides as well as non-oxide systems such as chalcogenides and pnictides, phosphates, salt systems, and mixed systems of these classes.

  18. Learning efficient correlated equilibria

    KAUST Repository

    Borowski, Holly P.

    2014-12-15

    The majority of distributed learning literature focuses on convergence to Nash equilibria. Correlated equilibria, on the other hand, can often characterize more efficient collective behavior than even the best Nash equilibrium. However, there are no existing distributed learning algorithms that converge to specific correlated equilibria. In this paper, we provide one such algorithm which guarantees that the agents\\' collective joint strategy will constitute an efficient correlated equilibrium with high probability. The key to attaining efficient correlated behavior through distributed learning involves incorporating a common random signal into the learning environment.

  19. High-pressure creep tests

    Science.gov (United States)

    Bhattacharyya, S.; Lamoureux, J.; Hales, C.

    1986-01-01

    The automotive Stirling engine, presently being developed by the U.S. Department of Energy and NASA, uses high-pressure hydrogen as a working fluid; its long-term effects on the properties of alloys are relatively unknown. Hence, creep-rupture testing of wrought and cast high-temperature alloys in high-pressure hydrogen is an essential part of the research supporting the development of the Stirling cycle engine. Attention is given to the design, development, and operation of a 20 MPa hydrogen high-temperature multispecimen creep-rupture possessing high sensitivity. This pressure vessel allows for the simultaneous yet independent testing of six specimens. The results from one alloy, XF-818, are presented to illustrate how reported results are derived from the raw test data.

  20. High pressure rinsing system comparison

    Energy Technology Data Exchange (ETDEWEB)

    D. Sertore; M. Fusetti; P. Michelato; Carlo Pagani; Toshiyasu Higo; Jin-Seok Hong; K. Saito; G. Ciovati; T. Rothgeb

    2007-06-01

    High pressure rinsing (HPR) is a key process for the surface preparation of high field superconducting cavities. A portable apparatus for the water jet characterization, based on the transferred momentum between the water jet and a load cell, has been used in different laboratories. This apparatus allows to collected quantitative parameters that characterize the HPR water jet. In this paper, we present a quantitative comparison of the different water jet produced by various nozzles routinely used in different laboratories for the HPR process

  1. High pressure rinsing parameters measurements

    Energy Technology Data Exchange (ETDEWEB)

    Cavaliere, E. [INFN Milano - LASA, Via F.lli Cervi 201, I-20090 Segrate (MI) (Italy); Fusetti, M. [INFN Milano - LASA, Via F.lli Cervi 201, I-20090 Segrate (MI) (Italy); Michelato, P. [INFN Milano - LASA, Via F.lli Cervi 201, I-20090 Segrate (MI) (Italy); Pagani, C. [INFN Milano - LASA, Via F.lli Cervi 201, I-20090 Segrate (MI) (Italy)]. E-mail: carlo.pagani@mi.infn.it; Pierini, P. [INFN Milano - LASA, Via F.lli Cervi 201, I-20090 Segrate (MI) (Italy); Paulon, R. [INFN Milano - LASA, Via F.lli Cervi 201, I-20090 Segrate (MI) (Italy); Sertore, D. [INFN Milano - LASA, Via F.lli Cervi 201, I-20090 Segrate (MI) (Italy)

    2006-07-15

    High pressure rinsing with ultra pure water jet is an essential step in the high field superconducting cavity production process. In this paper, we illustrate the experimental characterization of a HPR system, in terms of specific power and energy deposition on the cavity surfaces and on the damage threshold for niobium. These measurements are used to tentatively derive general rules for the optimization of the free process parameters (nozzle geometry, speeds and water pressure)

  2. Intermolecular Interactions at high pressure

    DEFF Research Database (Denmark)

    Eikeland, Espen Zink

    2016-01-01

    In this project high-pressure single crystal X-ray diffraction has been combined with quantitative energy calculations to probe the energy landscape of three hydroquinone clathrates enclosing different guest molecules. The simplicity of the hydroquinone clathrate structures together with their st......In this project high-pressure single crystal X-ray diffraction has been combined with quantitative energy calculations to probe the energy landscape of three hydroquinone clathrates enclosing different guest molecules. The simplicity of the hydroquinone clathrate structures together...... with their structural chemistry, controlled largely by subtle interactions between the host and the enclosed guest molecules, makes them attractive to study as model systems. Quantifying the numerous superimposed interactions in these clathrates will advance our understanding of more complex supramolecular aggregates....... High-pressure crystallography is the perfect method for studying intermolecular interactions, by forcing the molecules closer together. In all three studied hydroquinone clathrates, new pressure induced phase transitions have been discovered using a mixture of pentane and isopentane as the pressure...

  3. Computational Aspects of Equilibria

    Science.gov (United States)

    Yannakakis, Mihalis

    Equilibria play a central role in game theory and economics. They characterize the possible outcomes in the interaction of rational, optimizing agents: In a game between rational players that want to optimize their payoffs, the only solutions in which no player has any incentive to switch his strategy are the Nash equilibria. Price equilibria in markets give the prices that allow the market to clear (demand matches supply) while the traders optimize their preferences (utilities). Fundamental theorems of Nash [34] and Arrow-Debreu [2] established the existence of the respective equilibria (under suitable conditions in the market case). The proofs in both cases use a fixed point theorem (relying ultimately on a compactness argument), and are non-constructive, i.e., do not yield an algorithm for constructing an equilibrium. We would clearly like to compute these predicted outcomes. This has led to extensive research since the 60’s in the game theory and mathematical economics literature, with the development of several methods for computation of equilibria, and more generally fixed points. More recently, equilibria problems have been studied intensively in the computer science community, from the point of view of modern computation theory. While we still do not know definitely whether equilibria can be computed in general efficiently or not, these investigations have led to a better understanding of the computational complexity of equilibria, the various issues involved, and the relationship with other open problems in computation. In this talk we will discuss some of these aspects and our current understanding of the relevant problems. We outline below the main points and explain some of the related issues.

  4. Nonequilibrium kinetic boundary condition at the vapor-liquid interface of argon.

    Science.gov (United States)

    Ishiyama, Tatsuya; Fujikawa, Shigeo; Kurz, Thomas; Lauterborn, Werner

    2013-10-01

    A boundary condition for the Boltzmann equation (kinetic boundary condition, KBC) at the vapor-liquid interface of argon is constructed with the help of molecular dynamics (MD) simulations. The KBC is examined at a constant liquid temperature of 85 K in a wide range of nonequilibrium states of vapor. The present investigation is an extension of a previous one by Ishiyama, Yano, and Fujikawa [Phys. Rev. Lett. 95, 084504 (2005)] and provides a more complete form of the KBC. The present KBC includes a thermal accommodation coefficient in addition to evaporation and condensation coefficients, and these coefficients are determined in MD simulations uniquely. The thermal accommodation coefficient shows an anisotropic behavior at the interface for molecular velocities normal versus tangential to the interface. It is also found that the evaporation and condensation coefficients are almost constant in a fairly wide range of nonequilibrium states. The thermal accommodation coefficient of the normal velocity component is almost unity, while that of the tangential component shows a decreasing function of the density of vapor incident on the interface, indicating that the tangential velocity distribution of molecules leaving the interface into the vapor phase may deviate from the tangential parts of the Maxwell velocity distribution at the liquid temperature. A mechanism for the deviation of the KBC from the isotropic Maxwell KBC at the liquid temperature is discussed in terms of anisotropic energy relaxation at the interface. The liquid-temperature dependence of the present KBC is also discussed.

  5. Thermal-hydraulic behaviors of vapor-liquid interface due to arrival of a pressure wave

    Energy Technology Data Exchange (ETDEWEB)

    Inoue, Akira; Fujii, Yoshifumi; Matsuzaki, Mitsuo [Tokyo Institute of Technology (Japan)

    1995-09-01

    In the vapor explosion, a pressure wave (shock wave) plays a fundamental role for triggering, propagation and enhancement of the explosion. Energy of the explosion is related to the magnitude of heat transfer rate from hot liquid to cold volatile one. This is related to an increasing rate of interface area and to an amount of transient heat flux between the liquids. In this study, the characteristics of transient heat transfer and behaviors of vapor film both on the platinum tube and on the hot melt tin drop, under same boundary conditions have been investigated. It is considered that there exists a fundamental mechanism of the explosion in the initial expansion process of the hot liquid drop immediately after arrival of pressure wave. The growth rate of the vapor film is much faster on the hot liquid than that on the solid surface. Two kinds of roughness were observed, one due to the Taylor instability, by rapid growth of the explosion bubble, and another, nucleation sites were observed at the vapor-liquid interface. Based on detailed observation of early stage interface behaviors after arrival of a pressure wave, the thermal fragmentation mechanism is proposed.

  6. Molecular simulation of the thermodynamic, structural, and vapor-liquid equilibrium properties of neon.

    Science.gov (United States)

    Vlasiuk, Maryna; Frascoli, Federico; Sadus, Richard J

    2016-09-14

    The thermodynamic, structural, and vapor-liquid equilibrium properties of neon are comprehensively studied using ab initio, empirical, and semi-classical intermolecular potentials and classical Monte Carlo simulations. Path integral Monte Carlo simulations for isochoric heat capacity and structural properties are also reported for two empirical potentials and one ab initio potential. The isobaric and isochoric heat capacities, thermal expansion coefficient, thermal pressure coefficient, isothermal and adiabatic compressibilities, Joule-Thomson coefficient, and the speed of sound are reported and compared with experimental data for the entire range of liquid densities from the triple point to the critical point. Lustig's thermodynamic approach is formally extended for temperature-dependent intermolecular potentials. Quantum effects are incorporated using the Feynman-Hibbs quantum correction, which results in significant improvement in the accuracy of predicted thermodynamic properties. The new Feynman-Hibbs version of the Hellmann-Bich-Vogel potential predicts the isochoric heat capacity to an accuracy of 1.4% over the entire range of liquid densities. It also predicts other thermodynamic properties more accurately than alternative intermolecular potentials.

  7. Fabrication and performance evaluation of a high temperature co-fired ceramic vaporizing liquid microthruster

    Science.gov (United States)

    How Cheah, Kean; Low, Kay-Soon

    2015-01-01

    This paper presents the study of a microelectromechanical system (MEMS)-scaled microthruster using ceramic as the structural material. A vaporizing liquid microthruster (VLM) has been fabricated using the high temperature co-fired ceramic (HTCC) technology. The developed microthruster consists of five components, i.e. inlet, injector, vaporizing chamber, micronozzle and microheater, all integrated in a chip with a dimension of 30 mm × 26 mm × 8 mm. In the dry test, the newly developed microheater which is deposited on zirconia substrate consumes 21% less electrical power than those deposited on silicon substrate to achieve a temperature of 100 °C. Heating temperature as high as 409.1 °C can be achieved using just 5 W of electrical power. For simplicity and safety, a functional test of the VLM with water as propellant has been conducted in the laboratory. Full vaporization of water propellant feeding at different flow rates has been successfully demonstrated. A maximum thrust of 633.5 µN at 1 µl s-1 propellant consumption rate was measured using a torsional thrust stand.

  8. Molecular simulation of the thermodynamic, structural, and vapor-liquid equilibrium properties of neon

    Science.gov (United States)

    Vlasiuk, Maryna; Frascoli, Federico; Sadus, Richard J.

    2016-09-01

    The thermodynamic, structural, and vapor-liquid equilibrium properties of neon are comprehensively studied using ab initio, empirical, and semi-classical intermolecular potentials and classical Monte Carlo simulations. Path integral Monte Carlo simulations for isochoric heat capacity and structural properties are also reported for two empirical potentials and one ab initio potential. The isobaric and isochoric heat capacities, thermal expansion coefficient, thermal pressure coefficient, isothermal and adiabatic compressibilities, Joule-Thomson coefficient, and the speed of sound are reported and compared with experimental data for the entire range of liquid densities from the triple point to the critical point. Lustig's thermodynamic approach is formally extended for temperature-dependent intermolecular potentials. Quantum effects are incorporated using the Feynman-Hibbs quantum correction, which results in significant improvement in the accuracy of predicted thermodynamic properties. The new Feynman-Hibbs version of the Hellmann-Bich-Vogel potential predicts the isochoric heat capacity to an accuracy of 1.4% over the entire range of liquid densities. It also predicts other thermodynamic properties more accurately than alternative intermolecular potentials.

  9. Transient-pressure analysis in geothermal steam reservoirs with an immobile vaporizing liquid phase

    Science.gov (United States)

    Moench, A.F.; Atkinson, P.G.

    1978-01-01

    A finite-difference model for the radial horizontal flow of steam through a porous medium is used to evaluate transient-pressure behavior in the presence of an immobile vaporizing or condensing liquid phase. Graphs of pressure drawdown and buildup in terms of dimensionless pressure and time are obtained for a well discharging steam at a constant mass flow rate for a specified time. The assumptions are made that the steam is in local thermal equilibrium with the reservoir rocks, that temperature changes are due only to phase change, and that effects of vapor-pressure lowering are negligible. Computations show that when a vaporizing liquid phase is present the pressure drawdown exhibits behavior similar to that observed in noncondensable gas reservoirs, but delayed in time. A theoretical analysis allows for the computation of this delay and demonstrates that it is independent of flow geometry. The response that occurs upon pressure buildup is markedly different from that in a noncondensable gas system. This result may provide a diagnostic tool for establishing the existence of phase-change phenomena within a reservoir. ?? 1979.

  10. Effects of Ultrasonic Waves on Vapor-Liquid Equilibrium of Cyclohexane/Benzene

    Directory of Open Access Journals (Sweden)

    Siti Kholijah Abdul Mudalip

    2011-01-01

    Full Text Available Separation of azeotropic mixtures is one of the most challenging separation processes in chemical industry. Special separation techniques such as azeotropic and extractive distillation are required to separate these mixtures. In this work, an innovative technique which incorporates ultrasonic waves during separation of Cyclohexane (Chx/ Benzene (Bz via distillation process was explored. The effects of ultrasonic wave at different intensities at 50, 100, 200 and 250 W/A.cm2 and at a fixed frequency of 40 kHz on vapor-liquid equilibrium (VLE of Chx/ Bz were investigated. Studies were also done to examine the effects of ultrasonic frequencies on the VLE data at 25 and 68 kHz. It was found that ultrasonic waves at 100 W/A.cm2 intensity and 25 kHz frequency gave the highest relative volatility, α at 2.505 and completely eliminated the azeotropic point. The results revealed that ultrasonic waves had potential to favourably manipulate α, and hence, the VLE of Chx/ Bz.

  11. Nickel oxide nanowires: vapor liquid solid synthesis and integration into a gas sensing device.

    Science.gov (United States)

    Kaur, N; Comini, E; Zappa, D; Poli, N; Sberveglieri, G

    2016-05-20

    In the field of advanced sensor technology, metal oxide nanostructures are promising materials due to their high charge carrier mobility, easy fabrication and excellent stability. Among all the metal oxide semiconductors, nickel oxide (NiO) is a p-type semiconductor with a wide band gap and excellent optical, electrical and magnetic properties, which has not been much investigated. Herein, we report the growth of NiO nanowires by using the vapor liquid solid (VLS) technique for gas sensing applications. Platinum, palladium and gold have been used as a catalyst for the growth of NiO nanowires. The surface morphology of the nanowires was investigated through scanning electron microscopy to find out which catalyst and growth conditions are best for the growth of nanowires. GI-XRD and Raman spectroscopies were used to confirm the crystalline structure of the material. Different batches of sensors have been prepared, and their sensing performances towards different gas species such as carbon monoxide, ethanol, acetone and hydrogen have been explored. NiO nanowire sensors show interesting and promising performances towards hydrogen.

  12. Phase equilibria modeling of methanol-containing systems with the CPA and sPC-SAFT equations of state

    DEFF Research Database (Denmark)

    Tybjerg, Peter Chr. V.; Kontogeorgis, Georgios; Michelsen, Michael Locht

    2010-01-01

    Proper representation at various conditions of phase equilibria of methanol-containing mixtures (with hydrocarbons, water, etc.) is Important for oil flow assurance purposes In this work two association equations of state. CPA and sPC-SAFT, are applied to methanol-containing mixtures The purpose...... density, enthalpy of vaporization and compressibility factor data at e used Methanol-alkane vapor-liquid equilibrium (VLE) and liquid-liquid equilibrium (LLE) data. water-methanol VLE as well as water-methanol-hydrocarbon LLE are considered. It is concluded that the two association equations of state...

  13. Vapor liquid equilibrium constants through a non-equation of state approach: methane-free aliphatic binary systems

    Energy Technology Data Exchange (ETDEWEB)

    Hsiung, T.H.; Thodos, G.

    1975-06-01

    Northwestern University developed an alternate method to help predict vapor-liquid equilibrium constants without an equation of state by using the fundamental properties associated with the pure-state components and the critical pressure of the mixture. The method consists of developing correlations to help predict K-constants for other aliphatic binary mixtures not containing methane from vapor-liquid equilibrium measurements available in the literature for the 3 binaries of the system ethane-butane-heptane. This approach was tested for 7 other binaries (ethane/n-hexane, propane/i-butane, propane/i-butane, propane/n-pentane, propane/i-pentane, poprane/n-decane, and propylene/i-butane). The K-values obtained displayed good agreement with experimental measurements, especially in the vicinity of the critical point.

  14. Phase equilibria at low temperature for light hydrocarbons-methanol-water-acid gases mixtures: measurements and modelling; Equilibres de phases a basse temperature de systemes complexes CO{sub 2} - hydrocarbures legers - methanol - eau: mesures et modelisation

    Energy Technology Data Exchange (ETDEWEB)

    Ruffine, L.

    2005-10-15

    The need to develop and improve natural gas treatment processes is real. The petroleum industry usually uses separation processes which require phase equilibrium phenomena. Yet, the complexity of the phase equilibria involved results in a lack of data, which in turn limits the development of thermodynamic models. The first part of this work is devoted to experimental investigations for systems containing light hydrocarbons, methanol, water and acid gases. We present a new apparatus that was developed to measure vapor-liquid and vapor-liquid-liquid equilibria. It allowed us to obtain new phase composition data for the methanol-ethane binary system and different mixtures, and also to determine a part of the three phases equilibrium envelope of the same systems. In the second part of this work, we have developed a thermodynamic model based on the CPA equation of state. This choice may be justified by the presence of associating components like methanol, hydrogen sulfide and water in the systems. Such model is necessary for the design of gas treatment plants. Our model provides good results for phase equilibrium calculations for binaries systems without binary interaction parameter in many cases, and describes correctly the vapour-liquid and vapor-liquid-liquid equilibria for complex mixtures. (author)

  15. Inhomogeneous Monte Carlo simulation of the vapor-liquid equilibrium of benzene between 300 K and 530 K

    OpenAIRE

    J. Janeček; Krienke, H.; Schmeer, G.

    2007-01-01

    The inhomogeneous Monte Carlo technique is used in studying the vapor-liquid interface of benzene in a broad range of temperatures using the TraPPE potential field. The obtained values of the VLE parameters are in good agreement with the experimental values as well as with the results from GEMC simulations. In contrast to the GEMC, within one simulation box the inhomogeneous MC technique also yields information on the structural properties of the interphase between the two phases. The values ...

  16. Study of Phase Equilibria of Petrochemical Fluids using Gibbs Ensemble Monte Carlo Methods

    Science.gov (United States)

    Nath, Shyamal

    2001-03-01

    Knowledge of phase behavior of hydrocarbons and related compounds are highly of interest to chemical and petrochemical industries. For example, design of processes such as supercritical fluid extraction, petroleum refining, enhanced oil recovery, gas treatment, and fractionation of wax products. A precise knowledge of the phase equilibria of alkanes, alkenes and related compounds and their mixtures are required for efficient design of these processes. Experimental studies to understand the related phase equilibria often become unsuitable for various reasons. With the advancement of simulation technology, molecular simulations could provide a useful complement and alternative in the study and description of phase behavior of these systems. In this work we study vapor-liquid phase equilibria of pure hydrocarbons and their mixtures using Gibbs ensemble simulation. Insertion of long and articulated chain molecules are facilitated in our simulations by means of configurational bias and expanded ensemble methods. We use the newly developed NERD force field in our simulation. In this work NERD force field is extended to provide coverage for hydrocarbons with any arbitrary architecture. Our simulation results provide excellent quantitative agreement with available experimental phase equilibria data for both the pure components and mixtures.

  17. High pressure processing of meat

    DEFF Research Database (Denmark)

    Grossi, Alberto; Christensen, Mette; Ertbjerg, Per

    in the myofibrillar protein pattern and HP-induced change in activity of cathepsin B and L were investigated. Results: In this study we showed that HP treatment of pork meat emulsion, ranging from 0.1 to 800 MPa, induced protein gel formation as shown by the increased Young’s modulus (Fig.1). Analysis of SDS...... the rheological properties of pork meat batters by inducing formation of protein gels. HP induced protein gels are suggested to be formed by high molecular weight myofibrillar protein aggregates and by peptides formed by lysosomal enzyme-induced cleavage of myofibrillar proteins. Perspectives: The data presented......Abstract Background: The research of high pressure (HP) processing of meat based foods needs to address how pressure affects protein interactions, aggregation and/or gelation. The understanding of the gel forming properties of myofibrillar components is fundamental for the development of muscle...

  18. Steam Oxidation at High Pressure

    Energy Technology Data Exchange (ETDEWEB)

    Holcomb, Gordon R. [NETL; Carney, Casey [URS

    2013-07-19

    A first high pressure test was completed: 293 hr at 267 bar and 670{degrees}C; A parallel 1 bar test was done for comparison; Mass gains were higher for all alloys at 267 bar than at 1 bar; Longer term exposures, over a range of temperatures and pressures, are planned to provide information as to the commercial implications of pressure effects; The planned tests are at a higher combination of temperatures and pressures than in the existing literature. A comparison was made with longer-term literature data: The short term exposures are largely consistent with the longer-term corrosion literature; Ferritic steels--no consistent pressure effect; Austenitic steels--fine grain alloys less able to maintain protective chromia scale as pressure increases; Ni-base alloys--more mass gains above 105 bar than below. Not based on many data points.

  19. Vapor-Liquid Equilibrium in the Mixture Trichloromethane CHCl3 + C5H8O Cyclopentanone (EVLM1111, LB5655_E)

    Science.gov (United States)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume A 'Binary Liquid Systems of Nonelectrolytes I' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'Vapor-Liquid Equilibrium in the Mixture Trichloromethane CHCl3 + C5H8O Cyclopentanone (EVLM1111, LB5655_E)' providing data from direct measurement of pressure at variable mole fraction in liquid phase and constant temperature.

  20. Vapor-Liquid Equilibrium in the Mixture Trichloromethane CHCl3 + C6H10O Cyclohexanone (EVLM1111, LB5654_E)

    Science.gov (United States)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume A 'Binary Liquid Systems of Nonelectrolytes I' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'Vapor-Liquid Equilibrium in the Mixture Trichloromethane CHCl3 + C6H10O Cyclohexanone (EVLM1111, LB5654_E)' providing data from direct measurement of pressure at variable mole fraction in liquid phase and constant temperature.

  1. Design of a vapor-liquid-equilibrium, surface tension, and density apparatus

    Energy Technology Data Exchange (ETDEWEB)

    Holcomb, C.D.; Outcalt, S.L. [National Institute of Standards and Technology, Boulder, CO (United States)

    1997-12-31

    The design and performance of a unique vapor-liquid equilibrium (VLE) apparatus with density and surface tension capabilities is presented. The apparatus operates at temperatures ranging from 218 to 423 K, at pressures to 17 MPa, at densities to 1100 kg/m{sup 3}, and at surface tensions ranging from 0.1 to 75 mN/m. Temperatures are measured with a precision of {+-}0.02 K, pressures with a precision of {+-}0.1% of full scale, densities with a precision of {+-}0.5 kg/m{sup 3}, surface tensions with a precision of {+-}0.2 mN/m, and compositions with a precision of {+-}0.005 mole fraction. The apparatus is designed to be both accurate and versatile. Capabilities include: (1) the ability to operate the apparatus as a bubble point pressure or an isothermal pressure-volume-temperature (PVT) apparatus, (2) the ability to measure densities and surface tensions of the coexisting phases, and (3) the ability for either trapped or capillary sampling. We can validate our VLE and density data by measuring PVT or bubble point pressures in the apparatus. The use of the apparatus for measurements of VLE, densities, and surface tensions over wide ranges of temperature and pressure is important in equation of state and transport property model development. The use of different sampling procedures allows measurement of a wider variety of fluid mixtures. VLE measurements on the alternative refrigerant system R32/134a are presented and compared to literature results to verify the performance of the apparatus.

  2. Transferable potentials for phase equilibria-coarse-grain description for linear alkanes.

    Science.gov (United States)

    Maerzke, Katie A; Siepmann, J Ilja

    2011-04-07

    Coarse-grain potentials allow one to extend molecular simulations to length and time scales beyond those accesssible to atomistic representations of the interacting system. Since the coarse-grain potentials remove a large number of interaction sites and, hence, a large number of degrees of freedom, it is generally assumed that coarse-grain potentials are not transferable to different systems or state points (temperature and pressure). Here we apply lessons learned from the parametrization of transferable atomistic potentials to develop a systematic procedure for the parametrization of transferable coarse-grain potentials. In particular, we apply an iterative Boltzmann optimization for the determination of the bonded interactions for coarse-grain beads belonging to the same molecule and separated by one or two coarse-grain bonds and parametrize the nonbonded interactions by fitting to the vapor-liquid coexistence curves computed for selected molecules represented by the TraPPE-UA (transferable potentials for phase equilibria-united atom) force field. This approach is tested here for linear alkanes where parameters for C(3)H(7) end segments and for C(3)H(6) middle segments of the TraPPE-CG (transferable potentials for phase equilibria-coarse grain) force field are determined and it is shown that these parameters yield quite accurate vapor-liquid equilibria for neat n-hexane to n-triacontane and for the binary mixture of n-hexane and n-hexatriacontane. In addition, the position of the first peak in various radial distribution functions and the coordination number for the first solvation shell are well reproduced by the TraPPE-CG force field, but the first peaks are too high and narrow.

  3. Resurrecting Equilibria Through Cycles

    DEFF Research Database (Denmark)

    Barnett, Richard C.; Bhattacharya, Joydeep; Bunzel, Helle

    In an overlapping generations model, momentary equilibria are defined as points that lie on the intergenerational offer curve, i.e., they satisfy agents' optimality conditions and market clearing at any date. However, some dynamic sequences commencing from such points may not be considered valid ...

  4. Equilibria with Coordination Failures

    NARCIS (Netherlands)

    Herings, P.J.J.; van der Laan, G.; Talman, A.J.J.

    2004-01-01

    This paper extends the recent literature on equilibria with coordination failures to arbitrary convex sets of admissible prices.We introduce a new equilibrium concept, called quantity constrained equilibrium (QCE), giving a uni.ed treatment to all cases considered in the literature so far.At a QCE

  5. Phase equilibria of molecular fluids via hybrid Monte Carlo Wang-Landau simulations: applications to benzene and n-alkanes.

    Science.gov (United States)

    Desgranges, Caroline; Delhommelle, Jerome

    2009-06-28

    In recent years, powerful and accurate methods, based on a Wang-Landau sampling, have been developed to determine phase equilibria. However, while these methods have been extensively applied to study the phase behavior of model fluids, they have yet to be applied to molecular systems. In this work, we show how, by combining hybrid Monte Carlo simulations in the isothermal-isobaric ensemble with the Wang-Landau sampling method, we determine the vapor-liquid equilibria of various molecular fluids. More specifically, we present results obtained on rigid molecules, such as benzene, as well as on flexible chains of n-alkanes. The reliability of the method introduced in this work is assessed by demonstrating that our results are in excellent agreement with the results obtained in previous work on simple fluids, using either transition matrix or conventional Monte Carlo simulations with a Wang-Landau sampling, and on molecular fluids, using histogram reweighting or Gibbs ensemble Monte Carlo simulations.

  6. Photoconductivity studies of the ferrocyanide ion under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Finston, M. I.

    1979-01-01

    The photoaquation of the ferrocyanide ion was studied using a high-pressure photoconductivity apparatus and a steady-state high-pressure mercury lamp. The first-order photocurrent rise-time could be related to the relative quantum efficiency of the photoaquation process, while the dark decay of the photocurrent yielded a relative value of the bimolecular rate-constant for the reverse reaction. Kinetic measurements were carried out on dilute solutions of potassium ferrocyanide in pure water, and in 20% ethanol. The photocurrent yield in aqueous solution was dependent upon secondary chemical equilibria which were sensitive to pressure in a predictable way. In ethanolic solution, the dependence of photocurrent yield on pressure followed the variation of the reciprocal solvent vicosity. In both aqueous and alcoholic solution, the photoaquation quantum efficiency decreased exponentially with pressure, as did the biomolecular rate-constant for the dark reaction in aqueous solution. The pressure dependence of the bimolecular rate-constant in the alcoholic solution indicated a diffusion-limited process. The pressure dependence of the photoaquation quantum yield, and of the bimolecular rate-constant in aqueous solution, was interpreted in terms of an activation volume model. The photoaquation data for both the aqueous and the alcoholic solutions agreed with a hypothetical mechanism whereby ligand-to-metal bond-breaking, and solvent-to-metal bond-formation, are effectively simultaneous. The results for the aqueous dark reaction strongly indicated breaking of the solvent-to-metal bond as the rate-limiting step.

  7. Engineering scale development of the Vapor-Liquid-Solid (VLS) process for the production of silicon carbide fibrils

    Energy Technology Data Exchange (ETDEWEB)

    Hollar, W.E. Jr. [Carborundum Co., Niagara Falls, NY (United States). Technology Div.; Mills, W.H. [BP America, Inc., Cleveland, OH (United States)

    1993-09-01

    Vapor-liquid-solid (VLS)SiC fibrils are used as reinforcement in ceramic matrix composites (CMC). A program has been completed for determining process scaleup parameters and to produce material for evaluation in a CMC. The scaleup is necessary to lower production cost and increase material availability. Scaleup parameters were evaluated in a reactor with a vertical dimension twice that of the LANL reactor. Results indicate that the scaleup will be possible. Feasibility of recycling process gas was demonstrated and the impact of postprocessing on yields determined.

  8. Evaluation of the nonrandom hydrogen bonding (NRHB) theory and the simplified perturbed-chain-statistical associating fluid theory (sPC-SAFT). 1. Vapor-liquid equilibria

    DEFF Research Database (Denmark)

    Grenner, Andreas; Tsivintzelis, Ioannis; Economou, Ioannis;

    2008-01-01

    for the models were taken from literature or estimated in this work. Generalized pure-component parameters were fitted to pure-component vapor-pressure and liquid-density data. For the majority of the mixtures examined, satisfactory results were obtained. For a number of mixtures, different modeling approaches...

  9. A modified free-volume-based model for predicting vapor-liquid and solid-liquid equilibria for size asymmetric systems

    DEFF Research Database (Denmark)

    Radfarnia, H.R.; Ghotbi, C.; Taghikhani, V.;

    2005-01-01

    Flory-Huggins model, replacing the molar volume with a free-volume (FV) term. Using an extensive database for athermal polymer solutions at finite dilution, the single parameter of the model has been well adjusted. The results obtained from the model proposed in this work were favorably compared...

  10. Vapor-Liquid Equilibria of Systems Containing Acetic Acid and Gaseous Components. Measurements and Calculations by a Cubic Equiation of State

    DEFF Research Database (Denmark)

    Jonasson, Ari Jonas; Persson, Ole Hilding; Rasmussen, Peter;

    1998-01-01

    Isothermal pressure-composition VLE data have been measured for four systems containing acetic acid and a gaseous component. The gaseous components are carbon monoxide, carbon dioxide, hydrogen and methane. The measurements were made in a static cell and the compositions of the gas and the liquid...... phases were measured by a gas chromatograph.A new model (ACE, Association + Cubic Equation of state) was developed. It is based on a cubic equation of state and a model for the dimerization of acetic acid. It was applied to correlate the experimental VLE data with good results....

  11. 缔合体系在恒定组成下的汽液平衡研究%VAPOR-LIQUID EQUILIBRIA FOR ASSOCIATING SYSTEMS AT CONSTANT LIQUID COMPOSITIONS

    Institute of Scientific and Technical Information of China (English)

    王琦; 陈基伟; 章连众; 陈庚华; 韩世钧

    2000-01-01

    用SG-Ⅰ型双循环汽液平衡釜和沸点仪装置测定了乙酸-四氯化碳、乙酸-正庚烷、四氯化碳-正庚烷二元体系和乙酸-四氯化碳-正庚烷三元体系在318~348 K下恒定液相组成的汽液平衡数据.在实验温度范围内对每组数据用Antoine方程作了关联,压力的关联值与实测值的最大的平均相对偏差为0.13%.根据实测值分别推算了各个体系在实验温度范围内的等温汽液平衡,其中含乙酸的体系考虑到缔合效应,汽相采用双分子缔合模型.总压的关联计算值与实测推算值的总平均相对偏差小于0.6%,最大为1.07%.

  12. Vapor-Liquid Equilibria of Systems Containing Acetic Acid and Gaseous Components. Measurements and Calculations by a Cubic Equiation of State

    DEFF Research Database (Denmark)

    Jonasson, Ari Jonas; Persson, Ole Hilding; Rasmussen, Peter

    1998-01-01

    Isothermal pressure-composition VLE data have been measured for four systems containing acetic acid and a gaseous component. The gaseous components are carbon monoxide, carbon dioxide, hydrogen and methane. The measurements were made in a static cell and the compositions of the gas and the liquid...... phases were measured by a gas chromatograph.A new model (ACE, Association + Cubic Equation of state) was developed. It is based on a cubic equation of state and a model for the dimerization of acetic acid. It was applied to correlate the experimental VLE data with good results....

  13. High-Pressure Lightweight Thrusters

    Science.gov (United States)

    Holmes, Richard; McKechnie, Timothy; Shchetkovskiy, Anatoliy; Smirnov, Alexander

    2013-01-01

    Returning samples of Martian soil and rock to Earth is of great interest to scientists. There were numerous studies to evaluate Mars Sample Return (MSR) mission architectures, technology needs, development plans, and requirements. The largest propulsion risk element of the MSR mission is the Mars Ascent Vehicle (MAV). Along with the baseline solid-propellant vehicle, liquid propellants have been considered. Similar requirements apply to other lander ascent engines and reaction control systems. The performance of current state-ofthe- art liquid propellant engines can be significantly improved by increasing both combustion temperature and pressure. Pump-fed propulsion is suggested for a single-stage bipropellant MAV. Achieving a 90-percent stage propellant fraction is thought to be possible on a 100-kg scale, including sufficient thrust for lifting off Mars. To increase the performance of storable bipropellant rocket engines, a high-pressure, lightweight combustion chamber was designed. Iridium liner electrodeposition was investigated on complex-shaped thrust chamber mandrels. Dense, uniform iridium liners were produced on chamber and cylindrical mandrels. Carbon/carbon composite (C/C) structures were braided over iridium-lined mandrels and densified by chemical vapor infiltration. Niobium deposition was evaluated for forming a metallic attachment flange on the carbon/ carbon structure. The new thrust chamber was designed to exceed state-of-the-art performance, and was manufactured with an 83-percent weight savings. High-performance C/Cs possess a unique set of properties that make them desirable materials for high-temperature structures used in rocket propulsion components, hypersonic vehicles, and aircraft brakes. In particular, more attention is focused on 3D braided C/Cs due to their mesh-work structure. Research on the properties of C/Cs has shown that the strength of composites is strongly affected by the fiber-matrix interfacial bonding, and that weakening

  14. Structure and dynamics of single hydrophobic/ionic heteropolymers at the vapor-liquid interface of water.

    Science.gov (United States)

    Vembanur, Srivathsan; Venkateshwaran, Vasudevan; Garde, Shekhar

    2014-04-29

    We focus on the conformational stability, structure, and dynamics of hydrophobic/charged homopolymers and heteropolymers at the vapor-liquid interface of water using extensive molecular dynamics simulations. Hydrophobic polymers collapse into globular structures in bulk water but unfold and sample a broad range of conformations at the vapor-liquid interface of water. We show that adding a pair of charges to a hydrophobic polymer at the interface can dramatically change its conformations, stabilizing hairpinlike structures, with molecular details depending on the location of the charged pair in the sequence. The translational dynamics of homopolymers and heteropolymers are also different, whereas the homopolymers skate on the interface with low drag, the tendency of charged groups to remain hydrated pulls the heteropolymers toward the liquid side of the interface, thus pinning them, increasing drag, and slowing the translational dynamics. The conformational dynamics of heteropolymers are also slower than that of the homopolymer and depend on the location of the charged groups in the sequence. Conformational dynamics are most restricted for the end-charged heteropolymer and speed up as the charge pair is moved toward the center of the sequence. We rationalize these trends using the fundamental understanding of the effects of the interface on primitive pair-level interactions between two hydrophobic groups and between oppositely charged ions in its vicinity.

  15. The vapor-liquid interface potential of (multi)polar fluids and its influence on ion solvation.

    Science.gov (United States)

    Horváth, Lorand; Beu, Titus; Manghi, Manoel; Palmeri, John

    2013-04-21

    The interface between the vapor and liquid phase of quadrupolar-dipolar fluids is the seat of an electric interfacial potential whose influence on ion solvation and distribution is not yet fully understood. To obtain further microscopic insight into water specificity we first present extensive classical molecular dynamics simulations of a series of model liquids with variable molecular quadrupole moments that interpolates between SPC/E water and a purely dipolar liquid. We then pinpoint the essential role played by the competing multipolar contributions to the vapor-liquid and the solute-liquid interface potentials in determining an important ion-specific direct electrostatic contribution to the ionic solvation free energy for SPC/E water-dominated by the quadrupolar and dipolar parts-beyond the dominant polarization one. Our results show that the influence of the vapor-liquid interfacial potential on ion solvation is strongly reduced due to the strong partial cancellation brought about by the competing solute-liquid interface potential.

  16. Vapor-liquid transitions of dipolar fluids in disordered porous media: Performance of angle-averaged potentials

    Science.gov (United States)

    Spöler, C.; Klapp, S. H. L.

    2004-11-01

    Using replica integral equations in the reference hypernetted-chain (RHNC) approximation we calculate vapor-liquid spinodals, chemical potentials, and compressibilities of fluids with angle-averaged dipolar interactions adsorbed to various disordered porous media. Comparison with previous RHNC results for systems with true angle-dependent Stockmayer (dipolar plus Lennard-Jones) interactions [C. Spöler and S. H. L. Klapp, J. Chem. Phys. 118, 3628 (2003); ibid.120, 6734 (2004)] indicate that, for a dilute hard sphere matrix, the angle-averaged fluid-fluid (ff) potential is a reasonable alternative for reduced fluid dipole moments m*2=μ2/(ɛ0σ3)⩽2.0. This range is comparable to that estimated in bulk fluids, for which RHNC results are presented as well. Finally, results for weakly polar matrices suggest that angle-averaged fluid-matrix (fm) interactions can reproduce main features observed for true dipolar (fm) interactions such as the shift of the vapor-liquid spinodals towards lower temperatures and higher densities. However, the effective attraction induced by dipolar (fm) interaction is underestimated rather than overestimated as in the case of angle-averaged ff interactions.

  17. Vapor-liquid phase behavior of the iodine-sulfur water-splitting process : LDRD final report for FY03.

    Energy Technology Data Exchange (ETDEWEB)

    Bradshaw, Robert W.; Larson, Richard S.; Lutz, Andrew E.

    2004-01-01

    This report summarizes the results of a one-year LDRD project that was undertaken to better understand the equilibrium behavior of the iodine-water-hydriodic acid system at elevated temperature and pressure. We attempted to extend the phase equilibrium database for this system in order to facilitate development of the iodine-sulfur water-splitting process to produce hydrogen to a commercial scale. The iodine-sulfur cycle for thermochemical splitting of water is recognized as the most efficient such process and is particularly well suited to coupling to a high-temperature source of process heat. This study intended to combine experimental measurements of vapor-liquid-liquid equilibrium and equation-of-state modeling of equilibrium solutions using Sandia's Chernkin software. Vapor-liquid equilibrium experiments were conducted to a limited extent. The Liquid Chernkin software that was developed as part of an earlier LDRD project was enhanced and applied to model the non-ideal behavior of the liquid phases.

  18. Extension of the transferable potentials for phase equilibria force field to dimethylmethyl phosphonate, sarin, and soman.

    Science.gov (United States)

    Sokkalingam, Nandhini; Kamath, Ganesh; Coscione, Maria; Potoff, Jeffrey J

    2009-07-30

    The transferable potentials for phase equilibria force field is extended to dimethylmethylphosphonate (DMMP), sarin, and soman by introducing a new interaction site representing the phosphorus atom. Parameters for the phosphorus atom are optimized to reproduce the liquid densities at 303 and 373 K and the normal boiling point of DMMP. Calculations for sarin and soman are performed in predictive mode, without further parameter optimization. Vapor-liquid coexistence curves, critical properties, vapor pressures and heats of vaporization are predicted over a wide range of temperatures with histogram reweighting Monte Carlo simulations in the grand canonical ensemble. Excellent agreement with experiment is achieved for all compounds, with unsigned errors of less than 1% for vapor pressures and normal boiling points and under 5% for heats of vaporization and liquid densities at ambient conditions.

  19. High pressure effects on fruits and vegetables

    NARCIS (Netherlands)

    Timmermans, R.A.H.; Matser, A.M.

    2016-01-01

    The chapter provides an overview on different high pressure based treatments (high pressure pasteurization, blanching, pressure-assisted thermal processing, pressure-shift freezing and thawing) available for the preservation of fruits and vegetable products and extending their shelf life. Pressure t

  20. High pressure effects on fruits and vegetables

    NARCIS (Netherlands)

    Timmermans, R.A.H.; Matser, A.M.

    2016-01-01

    The chapter provides an overview on different high pressure based treatments (high pressure pasteurization, blanching, pressure-assisted thermal processing, pressure-shift freezing and thawing) available for the preservation of fruits and vegetable products and extending their shelf life. Pressure

  1. Synthetic methods in phase equilibria: A new apparatus and error analysis of the method

    DEFF Research Database (Denmark)

    Fonseca, José; von Solms, Nicolas

    2014-01-01

    A new apparatus for the study of high-pressure phase equilibria using a synthetic method is described. The apparatus was especially developed for the study of solubilities of gases in condensed phases, at temperatures ranging from 243 K to 353 K and pressures up to 20 MPa. The quality of the equi...

  2. Vapor-Liquid Equilibrium in the Mixture Trichloromethane CHCl3 + C3H7NO N,N-Dimethylmethanamide (EVLM1231, LB5709_E)

    Science.gov (United States)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'vapor-Liquid Equilibrium in the Mixture Trichloromethane CHCl3 + C3H7NO N,N-Dimethylmethanamide (EVLM1231, LB5709_E)' providing data from direct measurement of temperature and mole fraction in vapor phase at variable mole fraction in liquid phase and constant pressure.

  3. Shadowing and mask opening effects during selective-area vapor-liquid-solid growth of InP nanowires by metalorganic molecular beam epitaxy.

    Science.gov (United States)

    Kelrich, A; Calahorra, Y; Greenberg, Y; Gavrilov, A; Cohen, S; Ritter, D

    2013-11-29

    Indium phosphide nanowires were grown by metalorganic molecular beam epitaxy using the selective-area vapor-liquid-solid method. We show experimentally and theoretically that the size of the annular opening around the nanowire has a major impact on nanowire growth rate. In addition, we observed a considerable reduction of the growth rate in dense two-dimensional arrays, in agreement with a calculation of the shadowing of the scattered precursors. Due to the impact of these effects on growth, they should be considered during selective-area vapor-liquid-solid nanowire epitaxy.

  4. Vapor-Liquid Equilibrium in the Mixture 1,2-Dichloroethane C2H4Cl2 + C6H10O Cyclohexanone (EVLM1111, LB5653_E)

    Science.gov (United States)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'vapor-Liquid Equilibrium in the Mixture 1,2-Dichloroethane C2H4Cl2 + C6H10O Cyclohexanone (EVLM1111, LB5653_E)' providing data from direct measurement of pressure at variable mole fraction in liquid phase and constant temperature.

  5. Vapor-Liquid Equilibrium in the Mixture 1-Chlorobutane C4H9Cl + C6H10O Cyclohexanone (EVLM1111, LB5637_E)

    Science.gov (United States)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'vapor-Liquid Equilibrium in the Mixture 1-Chlorobutane C4H9Cl + C6H10O Cyclohexanone (EVLM1111, LB5637_E)' providing data from direct measurement of pressure at variable mole fraction in liquid phase and constant temperature.

  6. Vapor-Liquid Equilibrium in the Mixture Cyclohexanone C6H10O + C6H12O Cyclohexanol (EVLM1111, LB5657_E)

    Science.gov (United States)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume A 'Binary Liquid Systems of Nonelectrolytes I' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'Vapor-Liquid Equilibrium in the Mixture Cyclohexanone C6H10O + C6H12O Cyclohexanol (EVLM1111, LB5657_E)' providing data from direct measurement of pressure at variable mole fraction in liquid phase and constant temperature.

  7. Vapor-Liquid Equilibrium in the Mixture Diethyl carbonate C5H10O3 + C6H14O Hexan-1-ol (EVLM1111, LB5629_E)

    Science.gov (United States)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume A 'Binary Liquid Systems of Nonelectrolytes I' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'Vapor-Liquid Equilibrium in the Mixture Diethyl carbonate C5H10O3 + C6H14O Hexan-1-ol (EVLM1111, LB5629_E)' providing data from direct measurement of pressure at variable mole fraction in liquid phase and constant temperature.

  8. Monte Carlo simulations of high-pressure phase equilibria of CO2-H2O mixtures.

    Science.gov (United States)

    Liu, Yang; Panagiotopoulos, Athanassios Z; Debenedetti, Pablo G

    2011-05-26

    Histogram-reweighting grand canonical Monte Carlo simulations were used to obtain the phase behavior of CO(2)-H(2)O mixtures over a broad temperature and pressure range (50 °C ≤ T ≤ 350 °C, 0 ≤ P ≤ 1000 bar). We performed a comprehensive test of several existing water (SPC, TIP4P, TIP4P2005, and exponential-6) and carbon dioxide (EPM2, TraPPE, and exponential-6) models using conventional Lorentz-Berthelot combining rules for the unlike-pair parameters. None of the models we studied reproduce adequately experimental data over the entire temperature and pressure range, but critical assessments were made on the range of T and P where particular model pairs perform better. Away from the critical region (T ≤ 250 °C), the exponential-6 model combination yields the best predictions for the CO(2)-rich phase, whereas the TraPPE/TIP4P2005 model combination provides the most accurate coexistence composition and pressure for the H(2)O-rich phase. Near the critical region (250 °C < T ≤ 350 °C), the critical points are not accurately estimated by any of the models studied, but the exponential-6 models are able to qualitatively capture the critical loci and the shape of the phase envelopes. Local improvements can be achieved at specific temperatures by introducing modification factors to the Lorentz-Berthelot combining rules, but the modified combining rule is still not able to achieve global improvements over the entire temperature and pressure range. Our work points to the challenge and importance of improving current atomistic models so as to accurately predict the phase behavior of this important binary mixture.

  9. New approach to multiphase equilibria: application to high-pressure physics problems

    Energy Technology Data Exchange (ETDEWEB)

    Ree, F.H.

    1985-06-01

    A multiphase, multicomponent equation-of-state (EOS) model based on first principles of statistical mechanics is described. The model has been used to study fluid-fluid phase separations in binary (H/sub 2/-He, Ar-Ne, Xe-He, and N/sub 2/-H/sub 2/O) and ternary or more complex systems involving species with C, H, N, and O atoms. Results of these calculations and a brief description of a new theory which can simultaneously describe both solid and fluid EOS properties are given. 26 refs., 4 figs.

  10. Multi-component vapor-liquid equilibrium model for LES and application to ECN Spray A

    CERN Document Server

    Matheis, Jan

    2016-01-01

    We present and evaluate a detailed multi-species two-phase thermodynamic equilibrium model for large-eddy simulations (LES) of liquid-fuel injection and mixing at high pressure. The model can represent the coexistence of supercritical states and multi-component subcritical two-phase states. LES results for the transcritical Spray A of the Engine Combustion Network (ECN) are found to agree very well to available experimental data. We also address well-known numerical challenges of trans- and supercritical fluid mixing and compare a fully conservative formulation to a quasi conservative formulation of the governing equations. Our results prove physical and numerical consistency of both methods on fine grids and demonstrate the effects of energy conservation errors associated with the quasi conservative formulation on typical LES grids.

  11. Application of High Pressure in Food Processing

    Directory of Open Access Journals (Sweden)

    Herceg, Z.

    2011-01-01

    Full Text Available In high pressure processing, foods are subjected to pressures generally in the range of 100 – 800 (1200 MPa. The processing temperature during pressure treatments can be adjusted from below 0 °C to above 100 °C, with exposure times ranging from a few seconds to 20 minutes and even longer, depending on process conditions. The effects of high pressure are system volume reduction and acceleration of reactions that lead to volume reduction. The main areas of interest regarding high-pressure processing of food include: inactivation of microorganisms, modification of biopolymers, quality retention (especially in terms of flavour and colour, and changes in product functionality. Food components responsible for the nutritive value and sensory properties of food remain unaffected by high pressure. Based on the theoretical background of high-pressure processing and taking into account its advantages and limitations, this paper aims to show its possible application in food processing. The paper gives an outline of the special equipment used in highpressure processing. Typical high pressure equipment in which pressure can be generated either by direct or indirect compression are presented together with three major types of high pressure food processing: the conventional (batch system, semicontinuous and continuous systems. In addition to looking at this technology’s ability to inactivate microorganisms at room temperature, which makes it the ultimate alternative to thermal treatments, this paper also explores its application in dairy, meat, fruit and vegetable processing. Here presented are the effects of high-pressure treatment in milk and dairy processing on the inactivation of microorganisms and the modification of milk protein, which has a major impact on rennet coagulation and curd formation properties of treated milk. The possible application of this treatment in controlling cheese manufacture, ripening and safety is discussed. The opportunities

  12. Application of High Pressure in Food Processing

    OpenAIRE

    Herceg, Z; Režek Jambrak, A; Lelas, V.; Krešić, G.

    2011-01-01

    In high pressure processing, foods are subjected to pressures generally in the range of 100 – 800 (1200) MPa. The processing temperature during pressure treatments can be adjusted from below 0 °C to above 100 °C, with exposure times ranging from a few seconds to 20 minutes and even longer, depending on process conditions. The effects of high pressure are system volume reduction and acceleration of reactions that lead to volume reduction. The main areas of interest regarding high-pressure proc...

  13. III-Vs at Scale: A PV Manufacturing Cost Analysis of the Thin Film Vapor-Liquid-Solid Growth Mode

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Maxwell; Horowitz, Kelsey; Woodhouse, Michael; Battaglia, Corsin; Kapadia, Rehan; Javey, Ali

    2016-06-01

    The authors present a manufacturing cost analysis for producing thin-film indium phosphide modules by combining a novel thin-film vapor-liquid-solid (TF-VLS) growth process with a standard monolithic module platform. The example cell structure is ITO/n-TiO2/p-InP/Mo. For a benchmark scenario of 12% efficient modules, the module cost is estimated to be $0.66/W(DC) and the module cost is calculated to be around $0.36/W(DC) at a long-term potential efficiency of 24%. The manufacturing cost for the TF-VLS growth portion is estimated to be ~$23/m2, a significant reduction compared with traditional metalorganic chemical vapor deposition. The analysis here suggests the TF-VLS growth mode could enable lower-cost, high-efficiency III-V photovoltaics compared with manufacturing methods used today and open up possibilities for other optoelectronic applications as well.

  14. Constructing a superhydrophobic surface on polydimethylsiloxane via spin coating and vapor-liquid sol-gel process.

    Science.gov (United States)

    Peng, Yu-Ting; Lo, Kuo-Feng; Juang, Yi-Je

    2010-04-06

    In this study, a superhydrophobic surface on polydimethylsiloxane (PDMS) substrate was constructed via the proposed vapor-liquid sol-gel process in conjunction with spin coating of dodecyltrichlorosilane (DTS). Unlike the conventional sol-gel process where the reaction takes place in the liquid phase, layers of silica (SiO(2)) particles were formed through the reaction between the reactant spin-coated on the PDMS surface and vapor of the acid solution. This led to the SiO(2) particles inlaid on the PDMS surface. Followed by subsequent spin coating of DTS solution, the wrinkle-like structure was formed, and the static contact angle of the water droplet on the surface could reach 162 degrees with 2 degrees sliding angle and less than 5 degrees contact angle hysteresis. The effect of layers of SiO(2) particles, concentrations of DTS solution and surface topography on superhydrophobicity of the surface is discussed.

  15. Structural and electronic properties of InN nanowire network grown by vapor-liquid-solid method

    Energy Technology Data Exchange (ETDEWEB)

    Barick, B. K., E-mail: bkbarick@gmail.com, E-mail: subho-dh@yahoo.co.in; Dhar, S., E-mail: bkbarick@gmail.com, E-mail: subho-dh@yahoo.co.in [Department of Physics, Indian Institute of Technology, Bombay, Mumbai-400076 (India); Rodríguez-Fernández, Carlos; Cantarero, Andres [Materials Science Institute, University of Valencia, PO Box 22085, 46071 Valencia (Spain)

    2015-05-15

    Growth of InN nanowires have been carried out on quartz substrates at different temperatures by vapor-liquid-solid (VLS) technique using different thicknesses of Au catalyst layer. It has been found that a narrow window of Au layer thickness and growth temperature leads to multi-nucleation, in which each site acts as the origin of several nanowires. In this multi-nucleation regime, several tens of micrometer long wires with diameter as small as 20 nm are found to grow along [112{sup -}0] direction (a-plane) to form a dense network. Structural and electronic properties of these wires are studied. As grown nanowires show degenerate n-type behavior. Furthermore, x-ray photoemission study reveals an accumulation of electrons on the surface of these nanowires. Interestingly, the wire network shows persistence of photoconductivity for several hours after switching off the photoexcitation.

  16. Predicting the growth of S i3N4 nanowires by phase-equilibrium-dominated vapor-liquid-solid mechanism

    Science.gov (United States)

    Zhang, Yongliang; Cai, Jing; Yang, Lijun; Wu, Qiang; Wang, Xizhang; Hu, Zheng

    2017-09-01

    Nanomaterial synthesis is experiencing a profound evolution from empirical science ("cook-and-look") to prediction and design, which depends on the deep insight into the growth mechanism. Herein, we report a generalized prediction of the growth of S i3N4 nanowires by nitriding F e28S i72 alloy particles across different phase regions based on our finding of the phase-equilibrium-dominated vapor-liquid-solid (PED-VLS) mechanism. All the predictions about the growth of S i3N4 nanowires, and the associated evolutions of lattice parameters and geometries of the coexisting Fe -Si alloy phases, are experimentally confirmed quantitatively. This progress corroborates the general validity of the PED-VLS mechanism, which could be applied to the design and controllable synthesis of various one-dimensional nanomaterials.

  17. Linear stability analysis of convection in two-layer system with an evaporating vapor-liquid interface

    Institute of Scientific and Technical Information of China (English)

    Rong Liu; Qiusheng Liu

    2006-01-01

    Classical theories have successfully provided an explanation for convection in a liquid layer heated from below without evaporation.However,these theories are inadequate to account for the convective instabilities in an evaporating liquid layer,especially in the case when it is cooled from below.In the present paper,we study the onset of Marangoni convection in a liquid layer being overlain by a vapor layer.A new two-sided model is put forward instead of the one-sided in evaporating liquid thin layers are investigated with a linear instability analysis.We define a new evaporation Biot number,Which is different from that in previous studies and discuss the influences of reference evaporating velocity and evaporation Biot number on the vapor-liquid system.At the end,we explain why the instability occurs even when an evaporating liquid layer is cooled from below.

  18. Modeling vapor-liquid interfaces with the gradient theory in combination with the CPA equation of state

    DEFF Research Database (Denmark)

    Queimada, Antonio; Miqueu, C; Marrucho, IM

    2005-01-01

    With the final purpose of describing the important aqueous + hydrocarbon liquid-liquid interfaces, the gradient theory was combined with the Cubic-Plus-Association equation of state (CPA EOS), taking advantage of the correct representation of interfacial tensions provided by the gradient theory...... and discussed. The good description of equilibrium properties such as vapor pressure and liquid and vapor phase densities is shown in the full range of the vapor-liquid saturation line. For non-associating components, results are compared with those from the Soave-Redlich-Kwong and Peng-Robinson equations...... of state. A correlation for the influence parameter is presented from which surface tensions can be obtained in a broad temperature range with average errors smaller than 1%. (c) 2004 Elsevier B.V. All rights reserved....

  19. High pressure processing for food safety.

    Science.gov (United States)

    Fonberg-Broczek, Monika; Windyga, B; Szczawiński, J; Szczawińska, M; Pietrzak, D; Prestamo, G

    2005-01-01

    Food preservation using high pressure is a promising technique in food industry as it offers numerous opportunities for developing new foods with extended shelf-life, high nutritional value and excellent organoleptic characteristics. High pressure is an alternative to thermal processing. The resistance of microorganisms to pressure varies considerably depending on the pressure range applied, temperature and treatment duration, and type of microorganism. Generally, Gram-positive bacteria are more resistant to pressure than Gram-negative bacteria, moulds and yeasts; the most resistant are bacterial spores. The nature of the food is also important, as it may contain substances which protect the microorganism from high pressure. This article presents results of our studies involving the effect of high pressure on survival of some pathogenic bacteria -- Listeria monocytogenes, Aeromonas hydrophila and Enterococcus hirae -- in artificially contaminated cooked ham, ripening hard cheese and fruit juices. The results indicate that in samples of investigated foods the number of these microorganisms decreased proportionally to the pressure used and the duration of treatment, and the effect of these two factors was statistically significant (level of probability, P high pressure treatment than L. monocytogenes and A. hydrophila. Mathematical methods were applied, for accurate prediction of the effects of high pressure on microorganisms. The usefulness of high pressure treatment for inactivation of microorganisms and shelf-life extention of meat products was also evaluated. The results obtained show that high pressure treatment extends the shelf-life of cooked pork ham and raw smoked pork loin up to 8 weeks, ensuring good micro-biological and sensory quality of the products.

  20. Combined effect of carbon dioxide and sulfur on vapor-liquid partitioning of metals in hydrothermal systems

    Science.gov (United States)

    Kokh, Maria A.; Lopez, Mathieu; Gisquet, Pascal; Lanzanova, Aurélie; Candaudap, Frédéric; Besson, Philippe; Pokrovski, Gleb S.

    2016-08-01

    Although CO2 is a ubiquitous volatile in geological fluids typically ranging from a few to more than 50 wt%, its effect on metal vapor-liquid fractionation during fluid boiling and immiscibility phenomena in the Earth's crust remains virtually unknown. Here we conducted first experiments to quantify the influence of CO2 on the partition of different metals in model water + salt + sulfur + CO2 systems at 350 °C and CO2 pressures up to 100 bar, which are typical conditions of formation of many hydrothermal ore deposits. In addition, we performed in situ Raman spectroscopy measurements on these two-phase systems, to determine sulfur and carbon speciation in the liquid and vapor phases. Results show that, in S-free systems and across a CO2 concentration range of 0-50 wt% in the vapor phase, the absolute vapor-liquid partitioning coefficients of metals (Kvap/liq = Cvap/Cliq, where C is the mass concentration of the metal in the corresponding vapor and liquid phase) are in the range 10-6-10-5 for Mo; 10-4-10-3 for Na, K, Cu, Fe, Zn, Au; 10-3-10-2 for Si; and 10-4-10-1 for Pt. With increasing CO2 from 0 to 50 wt%, Kvap/liq values decrease for Fe, Cu and Si by less than one order of magnitude, remain constant within errors (±0.2 log unit) for Na, K and Zn, and increase by 0.5 and 2 orders of magnitude, respectively for Au and Pt. The negative effect of CO2 on the partitioning of some metals is due to weakening of hydration of chloride complexes of some metals (Cu, Fe) in the vapor phase and/or salting-in effects in the liquid phase (Si), whereas both phenomena are negligible for complexes of other metals (Na, K, Zn, Mo). The only exception is Pt (and in a lesser extent Au), which partitions significantly more to the vapor of S-free systems in the presence of CO2, likely due to formation of volatile carbonyl (CO) complexes. In the S-bearing system, with H2S content of 0.1-1.0 wt% in the vapor, Kvap/liq values of Cu, Fe, Mo, and Au are in the range 0.01-0.1, those of Pt 0

  1. High-pressure minerals in shocked meteorites

    Science.gov (United States)

    Tomioka, Naotaka; Miyahara, Masaaki

    2017-09-01

    Heavily shocked meteorites contain various types of high-pressure polymorphs of major minerals (olivine, pyroxene, feldspar, and quartz) and accessory minerals (chromite and Ca phosphate). These high-pressure minerals are micron to submicron sized and occur within and in the vicinity of shock-induced melt veins and melt pockets in chondrites and lunar, howardite-eucrite-diogenite (HED), and Martian meteorites. Their occurrence suggests two types of formation mechanisms (1) solid-state high-pressure transformation of the host-rock minerals into monomineralic polycrystalline aggregates, and (2) crystallization of chondritic or monomineralic melts under high pressure. Based on experimentally determined phase relations, their formation pressures are limited to the pressure range up to 25 GPa. Textural, crystallographic, and chemical characteristics of high-pressure minerals provide clues about the impact events of meteorite parent bodies, including their size and mutual collision velocities and about the mineralogy of deep planetary interiors. The aim of this article is to review and summarize the findings on natural high-pressure minerals in shocked meteorites that have been reported over the past 50 years.

  2. A Graphical Simulation of Vapor-Liquid Equilibrium for Use as an Undergraduate Laboratory Experiment and to Demonstrate the Concept of Mathematical Modeling.

    Science.gov (United States)

    Whitman, David L.; Terry, Ronald E.

    1985-01-01

    Demonstrating petroleum engineering concepts in undergraduate laboratories often requires expensive and time-consuming experiments. To eliminate these problems, a graphical simulation technique was developed for junior-level laboratories which illustrate vapor-liquid equilibrium and the use of mathematical modeling. A description of this…

  3. Adsorption analysis equilibria and kinetics

    CERN Document Server

    Do, Duong D

    1998-01-01

    This book covers topics of equilibria and kinetics of adsorption in porous media. Fundamental equilibria and kinetics are dealt with for homogeneous as well as heterogeneous particles. Five chapters of the book deal with equilibria and eight chapters deal with kinetics. Single component as well as multicomponent systems are discussed. In kinetics analysis, we deal with the various mass transport processes and their interactions inside a porous particle. Conventional approaches as well as the new approach using Maxwell-Stefan equations are presented. Various methods to measure diffusivity, such

  4. Quantum equilibria for macroscopic systems

    Energy Technology Data Exchange (ETDEWEB)

    Grib, A [Department of Theoretical Physics and Astronomy, Russian State Pedagogical University, St. Petersburg (Russian Federation); Khrennikov, A [Centre for Mathematical Modelling in Physics and Cognitive Sciences Vaexjoe University (Sweden); Parfionov, G [Department of Mathematics, St. Petersburg State University of Economics and Finances (Russian Federation); Starkov, K [Department of Mathematics, St. Petersburg State University of Economics and Finances (Russian Federation)

    2006-06-30

    Nash equilibria are found for some quantum games with particles with spin-1/2 for which two spin projections on different directions in space are measured. Examples of macroscopic games with the same equilibria are given. Mixed strategies for participants of these games are calculated using probability amplitudes according to the rules of quantum mechanics in spite of the macroscopic nature of the game and absence of Planck's constant. A possible role of quantum logical lattices for the existence of macroscopic quantum equilibria is discussed. Some examples for spin-1 cases are also considered.

  5. Tokamak-like Vlasov equilibria

    CERN Document Server

    Tasso, H

    2014-01-01

    Vlasov equilibria of axisymmetric plasmas with vacuum toroidal magnetic field can be reduced, up to a selection of ions and electrons distributions functions, to a Grad-Shafranov-like equation. Quasineutrality narrow the choice of the distributions functions. In contrast to two-dimensional translationally symmetric equilibria whose electron distribution function consists of a displaced Maxwellian, the toroidal equilibria need deformed Maxwellians. In order to be able to carry through the calculations, this deformation is produced by means of either a Heaviside step function or an exponential function. The resulting Grad-Shafranov-like equations are established explicitly.

  6. Institutions, Equilibria and Efficiency

    DEFF Research Database (Denmark)

    Competition and efficiency is at the core of economic theory. This volume collects papers of leading scholars, which extend the conventional general equilibrium model in important ways. Efficiency and price regulation are studied when markets are incomplete and existence of equilibria...... membership are evaluated. Core equivalence is shown for bargaining economies. The theory of risk aversion is extended and the relation between risk taking and wealth is experimentally investigated. Other topics include: determinacy in OLG with cash-in-advance constraints, income distribution and democracy...... in such settings is proven under very general preference assumptions. The model is extended to include geographical location choice, a commodity space incorporating manufacturing imprecision and preferences for club-membership, schools and firms. Inefficiencies arising from household externalities or group...

  7. Protolytic equilibria of bromazepam

    Directory of Open Access Journals (Sweden)

    DUSAN M. SLADIC

    2002-03-01

    Full Text Available The protolytic equilibria of bromazepam, an ampholyte sparingly soluble in water, in homogeneous and heterogeneous systems were studied in the pH range 0–14 at 25 ?C and at ionic strength of 0.1 mol/dm3 (NaCl. On the basis of 13C-NMR spectra, the protonation site was predicted – in acidic media the pyridine nitrogen of bormazepam is protonated. The acidity constants of bromazepam were determined spectrophotometrically (pKa1 2.83 and pKa2 11.60 and potentiometrically (pKa1 2.99. In the heterogeneous system the following equilibrium constants were determined: Ks0 = [HA] (pKs0 3.44, Ks1 = [H2A+]/[H3O+] (pKs1 0.61, and Ks2 = [A-][H3O+] (pKs2 15.04.

  8. Jump conditions in transonic equilibria

    Energy Technology Data Exchange (ETDEWEB)

    Guazzotto, L.; Betti, R. [Department of Mechanical Engineering, University of Rochester, Rochester, New York 14627 (United States); Jardin, S. C. [Princeton Plasma Physics Laboratory, Princeton, New Jersey 08540 (United States)

    2013-04-15

    In the present paper, the numerical calculation of transonic equilibria, first introduced with the FLOW code in Guazzotto et al.[Phys. Plasmas 11, 604 (2004)], is critically reviewed. In particular, the necessity and effect of imposing explicit jump conditions at the transonic discontinuity are investigated. It is found that 'standard' (low-{beta}, large aspect ratio) transonic equilibria satisfy the correct jump condition with very good approximation even if the jump condition is not explicitly imposed. On the other hand, it is also found that high-{beta}, low aspect ratio equilibria require the correct jump condition to be explicitly imposed. Various numerical approaches are described to modify FLOW to include the jump condition. It is proved that the new methods converge to the correct solution even in extreme cases of very large {beta}, while they agree with the results obtained with the old implementation of FLOW in lower-{beta} equilibria.

  9. Structures of Liquid Aluminium under High Pressure

    Institute of Scientific and Technical Information of China (English)

    LI Hui; WANG Guang-Hou; BIAN Xiu-Fang; ZHANG Lin

    2001-01-01

    Molecular dynamics simulation has been carried out for melt A1 under constant temperature and constant pressure. The interaction between atoms is described by tight-binding many-body potentials based on the second moment approximation to the electronic density of states. The pair correlation function and the pair analysis technique are used to reveal the structural features of liquid Al under normal and high pressure. High pressure is favourable to the existence of bcc clusters 1661 and 1441, but has no effect on the fcc cluster 1421. The bond pair 1551 and 1541 with fivefold symmetry exists at high pressure. The microstructure of liquid is more similar to the non-crystalline structure than to the crystalline structure. The simulation results are supported by thex-ray experimental results.

  10. Laser techniques in high-pressure geophysics

    Science.gov (United States)

    Hemley, R. J.; Bell, P. M.; Mao, H. K.

    1987-01-01

    Laser techniques in conjunction with the diamond-anvil cell can be used to study high-pressure properties of materials important to a wide range of problems in earth and planetary science. Spontaneous Raman scattering of crystalline and amorphous solids at high pressure demonstrates that dramatic changes in structure and bonding occur on compression. High-pressure Brillouin scattering is sensitive to the pressure variations of single-crystal elastic moduli and acoustic velocities. Laser heating techniques with the diamond-anvil cell can be used to study phase transitions, including melting, under deep-earth conditions. Finally, laser-induced ruby fluorescence has been essential for the development of techniques for generating the maximum pressures now possible with the diamond-anvil cell, and currently provides a calibrated in situ measure of pressure well above 100 gigapascals.

  11. Laser techniques in high-pressure geophysics

    Science.gov (United States)

    Hemley, R. J.; Bell, P. M.; Mao, H. K.

    1987-01-01

    Laser techniques in conjunction with the diamond-anvil cell can be used to study high-pressure properties of materials important to a wide range of problems in earth and planetary science. Spontaneous Raman scattering of crystalline and amorphous solids at high pressure demonstrates that dramatic changes in structure and bonding occur on compression. High-pressure Brillouin scattering is sensitive to the pressure variations of single-crystal elastic moduli and acoustic velocities. Laser heating techniques with the diamond-anvil cell can be used to study phase transitions, including melting, under deep-earth conditions. Finally, laser-induced ruby fluorescence has been essential for the development of techniques for generating the maximum pressures now possible with the diamond-anvil cell, and currently provides a calibrated in situ measure of pressure well above 100 gigapascals.

  12. Curved and conformal high-pressure vessel

    Energy Technology Data Exchange (ETDEWEB)

    Croteau, Paul F.; Kuczek, Andrzej E.; Zhao, Wenping

    2016-10-25

    A high-pressure vessel is provided. The high-pressure vessel may comprise a first chamber defined at least partially by a first wall, and a second chamber defined at least partially by the first wall. The first chamber and the second chamber may form a curved contour of the high-pressure vessel. A modular tank assembly is also provided, and may comprise a first mid tube having a convex geometry. The first mid tube may be defined by a first inner wall, a curved wall extending from the first inner wall, and a second inner wall extending from the curved wall. The first inner wall may be disposed at an angle relative to the second inner wall. The first mid tube may further be defined by a short curved wall opposite the curved wall and extending from the second inner wall to the first inner wall.

  13. High pressure water jet cutting and stripping

    Science.gov (United States)

    Hoppe, David T.; Babai, Majid K.

    1991-01-01

    High pressure water cutting techniques have a wide range of applications to the American space effort. Hydroblasting techniques are commonly used during the refurbishment of the reusable solid rocket motors. The process can be controlled to strip a thermal protective ablator without incurring any damage to the painted surface underneath by using a variation of possible parameters. Hydroblasting is a technique which is easily automated. Automation removes personnel from the hostile environment of the high pressure water. Computer controlled robots can perform the same task in a fraction of the time that would be required by manual operation.

  14. High-pressure oxidation of ethane

    DEFF Research Database (Denmark)

    Hashemi, Hamid; G. Jacobsen, Jon; Rasmussen, Christian T.

    2017-01-01

    Ethane oxidation at intermediate temperatures and high pressures has been investigated in both a laminar flow reactor and a rapid compression machine (RCM). The flow-reactor measurements at 600–900 K and 20–100 bar showed an onset temperature for oxidation of ethane between 700 and 825 K, depending...... as well as results at elevated pressure from literature. The experimental results and the modeling predictions do not support occurrence of NTC behavior in ethane oxidation. Even at the high-pressure conditions of the present work where the C2H5 + O2 reaction yields ethylperoxyl rather than C2H4 + HO2...

  15. Techniques in high pressure neutron scattering

    CERN Document Server

    Klotz, Stefan

    2013-01-01

    Drawing on the author's practical work from the last 20 years, Techniques in High Pressure Neutron Scattering is one of the first books to gather recent methods that allow neutron scattering well beyond 10 GPa. The author shows how neutron scattering has to be adapted to the pressure range and type of measurement.Suitable for both newcomers and experienced high pressure scientists and engineers, the book describes various solutions spanning two to three orders of magnitude in pressure that have emerged in the past three decades. Many engineering concepts are illustrated through examples of rea

  16. Transport and phase equilibria of benzene in FAU type zeolites

    Science.gov (United States)

    Saravanan, Chandra

    We have studied lattice models for self-diffusion of benzene in FAU type zeolites, to explore the effect of the thermodynamics of confined fluids on the transport properties of molecules in zeolites. Our model assumes that benzene molecules are located near Na+ ions in supercages, and in 12-ring windows separating adjacent supercages, respectively. The study was performed in three stages. First, to disentangle the effect of a vapor-liquid phase equilibria on diffusion in zeolites, the transport of benzene in Na-Y is modeled in the absence of attractive guest-guest interactions. The loading dependence of diffusion coefficient, Dtheta, at a constant temperature, referred to as a diffusion isotherm, is modeled with site-blocking effects using a mean field theory (MFT) that yields, Dq=16kq a2q, where atheta ≅ 11 A is the mean intercage jump length and 1/ktheta is the mean supercage residence time. A completely analytical expression is derived to calculate ktheta. The MFT is tested using a mean field approximation (MFA) where ktheta and atheta are calculated from kinetic Monte Carlo simulations yielding excellent qualitative agreement. Further calculations are performed to test MFA by calculating "exact" diffusion coefficients from mean square displacement (MSD) calculations also yielding excellent qualitative agreement. Next, by including guest-guest attractive interactions, we have performed lattice grand canonical Monte Carlo simulations of benzene adsorption in Na-X zeolite to determine whether strongly confined benzene molecules exhibit subcritical properties. We observe a phase transition from low to high density of adsorbed benzene, analogous to vapor-liquid equilibrium, at temperatures as high as 300 K and above. By performing thermodynamic integration to construct the coexistence curve, we obtain a critical point for benzene in Na-X at Tc = 370 +/- 20 K, thetac = 0.45 +/- 0.05 fractional coverage. We suggest that careful adsorption experiments should be

  17. Phases equilibria at low temperature between light hydrocarbons mixtures, methanol and water: measures and simulation

    Energy Technology Data Exchange (ETDEWEB)

    Rossilhol, N.

    1995-12-01

    In this work we discuss phase equilibria of mixtures similar to those formed during natural gas treatment (transportation and purification). The mixtures can contain light hydrocarbons (methane, ethane, propane, etc), acid gases (hydrogen sulfide, carbon dioxide), methanol (solvent, inhibitor) and (water). We present a low temperature phase equilibrium equipment to obtain two and three phase equilibrium data of light hydrocarbon-methanol-water mixtures. The realisation of the equipment, the measuring procedure and some determination of binary, ternary and quaternary systems are described. The range of application is - 100 deg. C to 0 deg. C in temperature and between 0 and 100 bar in pressure. The binary subsystems of the systems mentioned above are calculated in order to study the possibilities of the MHV2 and Wong and Sandler methods to represent simultaneously their vapor-liquid and liquid-liquid equilibria. According to the formalism proposed by the two methods, the cubic Soave-Redlich-Kwong equation of state is systematically combined with the NRTL excess Gibbs energy model. (authors). 72 refs., 47 figs., 38 tabs.

  18. High Pressure Inactivation of HAV within Mussels

    Science.gov (United States)

    The potential of hepatitis A virus (HAV) to be inactivated within Mediterranean mussels (Mytilus galloprovincialis) and blue mussels (Mytilus edulis) by high pressure processing was evaluated. HAV was bioaccumulated within mussels to approximately 6-log10 PFU by exposure of mussels to HAV-contamina...

  19. High pressure and synchrotron radiation satellite workshop

    Energy Technology Data Exchange (ETDEWEB)

    Bass, J.; Guignot, N.; Morard, G.; Mezouar, M.; Andrault, D.; Bolfan-Casanova, N.; Sturhahn, W.; Daniel, I.; Reynard, B.; Simionovici, A.; Sanchez Valle, C.; Martinez, I.; Kantor, I.; Dubrovinsky, I.; Mccammon, C.; Dubrovinskaia, N.; Kurnosiv, A.; Kuznetsov, A.; Goncharenko, I.; Loubeyre, P.; Desgreniers, S.; Weck, G.; Yoo, C.S.; Iota, V.; Park, J.; Cynn, H.; Gorelli, F.; Toulemonde, P.; Machon, D.; Merlen, A.; San Miguel, A.; Amboage, M.; Aquilanti, G.; Mathon, O.; Pascarelli, S.; Itie, J.P.; Mcmillan, P.F.; Trapananti, A.; Di Cicco, A.; Panfilis, S. de; Filipponi, A.; Kreisel, J.; Bouvier, P.; Dkhil, B.; Chaabane, B.; Rosner, H.; Koudela, D.; Schwarz, U.; Handestein, A.; Hanfland, M.; Opahle, I.; Koepernik, K.; Kuzmin, M.; Mueller, K.H.; Mydosh, J.; Richter, M.; Hejny, C.; Falconi, S.; Lundegaard, L.F.; Mcmahon, M.I; Loa, I.; Syassen, K.; Wang, X.; Roth, H.; Lorenz, T.; Farber Daniel, I.; Antonangeli Daniele, I.; Krisch, M.; Badro, J.; Fiquet, G.; Occelli, F.; Mao, W.L.; Mao, H.K.; Eng, P.; Kao, C.C.; Shu, J.F.; Hemley, R.J.; Tse, J.S.; Yao, Y.; Deen, P.P.; Paolasini, I.; Braithwaite, D.; Kernavanois, N.; Lapertot, G.; Rupprecht, K.; Leupold, O.; Ponkratz, U.; Wortmann, G.; Beraud, A.; Krisch, M.; Farber, D.; Antonangeli, D.; Aracne, C.; Zarestky, J.L.; Mcqueeney, R.; Mathon, O.; Baudelet, F.; Decremps, F.; Itie, J.P.; Nataf, I.; Pascarelli, S.; Polian, A

    2006-07-01

    The workshop is dedicated to recent advances on science at high pressure at third generation synchrotron sources. A variety of experiments using synchrotron radiation techniques including X-ray diffraction, EXAFS (extended X-ray absorption fine structure), inelastic X-ray scattering, Compton scattering and Moessbauer spectroscopy of crystalline, liquid or amorphous samples, are reported. This document gathers the abstracts of the presentations.

  20. Advanced Diagnostics for High Pressure Spray Combustion.

    Energy Technology Data Exchange (ETDEWEB)

    Skeen, Scott A.; Manin, Julien Luc; Pickett, Lyle M.

    2014-06-01

    The development of accurate predictive engine simulations requires experimental data to both inform and validate the models, but very limited information is presently available about the chemical structure of high pressure spray flames under engine- relevant conditions. Probing such flames for chemical information using non- intrusive optical methods or intrusive sampling techniques, however, is challenging because of the physical and optical harshness of the environment. This work details two new diagnostics that have been developed and deployed to obtain quantitative species concentrations and soot volume fractions from a high-pressure combusting spray. A high-speed, high-pressure sampling system was developed to extract gaseous species (including soot precursor species) from within the flame for offline analysis by time-of-flight mass spectrometry. A high-speed multi-wavelength optical extinction diagnostic was also developed to quantify transient and quasi-steady soot processes. High-pressure sampling and offline characterization of gas-phase species formed following the pre-burn event was accomplished as well as characterization of gas-phase species present in the lift-off region of a high-pressure n-dodecane spray flame. For the initial samples discussed in this work several species were identified, including polycyclic aromatic hydrocarbons (PAH); however, quantitative mole fractions were not determined. Nevertheless, the diagnostic developed here does have this capability. Quantitative, time-resolved measurements of soot extinction were also accomplished and the novel use of multiple incident wavelengths proved valuable toward characterizing changes in soot optical properties within different regions of the spray flame.

  1. Elasticity of orthoenstatite at high-pressure

    Science.gov (United States)

    Zhang, D.; Jackson, J. M.; Chen, B.; Zhao, J.; Yan, J.

    2011-12-01

    Orthoenstatite is an abundant yet complex mineral in Earth's upper mantle. Despite its abundance, the properties of orthopyroxene at high pressure remain ambiguous (e.g., Zhang et al. 2011; Jahn 2008; Kung et al. 2004). We explored select properties of a synthetic powdered orthoenstatite (Mg0.8757Fe0.13)2Si2O6 sample by X-ray diffraction (XRD) and nuclear resonance inelastic X-ray scattering (NRIXS) as a function of pressure in a neon pressure medium at 300 K. The XRD measurements were carried out at beamline 12.2.2 of the Advanced Light Source (Berkeley, CA), and the sample was studied up to 34 GPa. NRIXS measurements were carried out at sector 3ID-B of the Advanced Photon Source (Chicago, IL) in the pressure range of 3 to 17 GPa. From the raw NRIXS data, the partial phonon density of states (DOS) was derived (e.g., Sturhahn 2004). The volume (or pressure) dependence of several properties, such as the Lamb-Mössbauer factor, mean force constant, specific heat, vibrational entropy, and vibrational kinetic energy were determined from the DOS. We will discuss our results from these combined studies and the implications for Earth's upper mantle. References Zhang, D., J.M. Jackson, W. Sturhahn, and Y. Xiao (2011): Local structure variations observed in orthoenstatite at high-pressures. American Mineralogist, in press. Jahn, S. (2008) High-pressure phase transitions in MgSiO3 orthoenstatite studied by atomistic computer simulation. American Mineralogist, 93(4), 528-532. Kung, J., Li, B., Uchida, T., Wang, Y., Neuville, D., and Liebermann, R. (2004) In situ measurements of sound velocities and densities across the orthopyroxene high-pressure clinopyroxene transition in MgSiO3 at high pressure. Physics of the Earth and Planetary Interiors, 147(1), 27-44. Sturhahn, W. (2004): Nuclear Resonant Spectroscopy. J. Phys. Condens. Matter, 16, S497-S530.

  2. Essential role of catalysts (Mn, Au, and Sn) in the vapor liquid solid growth kinematics of ZnS nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Rehman, S.; Shehzad, M. A.; Hafeez, M.; Bhatti, A. S., E-mail: asbhatti@comsats.edu.pk [Center for Micro and Nano Devices (CMND), Department of Physics, COMSATS Institute of Information Technology, Islamabad 44000 (Pakistan)

    2014-01-14

    In this paper, we demonstrate that surface energy of the catalyst is a vital parameter for the growth rate, self doping of the self assembled nanowires synthesized by employing vapor liquid solid growth technique. The synthesis of ZnS nanowires was done by selectively using three different catalysts (Mn, Au, and Sn), where Au, is the most common catalyst, was used as a reference. The distinctive difference in the growth rate was due to the surface energy of the metal alloy droplet and the interface energies, as explained theoretically using thermodynamic approach. We have found that the activation energy of diffusion of (Zn, S) species in the catalyst droplet was low in Sn (0.41 eV for Zn and 0.13 eV for S) and high in Mn (1.79 eV for Zn and 0.61 eV for S) compared to Au (0.62 eV for Zn and 0.21 eV for S) catalyzed ZnS nanostructures. The thermodynamic calculations predicted the growth rates of Sn (7.5 nm/s) catalyzed nanowires was faster than Au (5.1 nm/s) and Mn (4.6 nm/s) catalyzed ZnS nanostructures, which were in agreement with the experimental results. Finally, the location of the catalyst as dopant in the grown nanostructure was predicted and compared with experimental observations.

  3. Measurement and correlation of isobaric vapor-liquid equilibrium for the binary system of cyclopentane and tetrahydrofuran

    Directory of Open Access Journals (Sweden)

    Yumei Li

    2014-09-01

    Full Text Available Isobaric vapor-liquid equilibrium (VLE data for the cyclopentane and tetrahydrofuran (THF system were measured at 101.3 kPa by using an equilibrium still. Thermodynamic consistency of the experimental data was confirmed by means of the Herington method. The experimental data were correlated and calculated by the Margules, Van Laar and Wilson activity-coefficient models, respectively. The Wilson and Van Laar activity-coefficient models are better than the Margules activity-coefficient model based on the average absolute deviations of temperature and the vapor-phase composition. For the Wilson and Van Laar activity-coefficient models the average absolute deviations between the experimental and the calculated values were 0.24 K and 0.23 K for the boiling point, and 0.0040 for vapor-phase composition, respectively. These agree well with the experimental data. Therefore, it was shown that the Wilson and Van Laar activity-coefficient models satisfactorily correlate the experimental results of the cyclopentane and tetrahydrofuran system.

  4. Measurement and Modeling of Vapor-Liquid Equilibrium for Ternary System Water+2-Propanol+1-Butyl-3-methylimidazolium Chloride

    Institute of Scientific and Technical Information of China (English)

    邓东顺; 乔玉珍; 姬登祥; 葛筠; 章连众

    2014-01-01

    Vapor-liquid equilibrium (VLE) data for water+2-propanol+1-butyl-3-methylimidazolium chloride ([bmim]Cl) were measured. Six sets of complete T, x, y data are reported, in which the 2-propanol mole fraction on IL-free basis is fixed separately at 0.1, 0.2, 0.4, 0.6, 0.8, and approximate 0.98, while the IL mass fraction is varied from 0.1 to 0.8, in an interval of 0.1. The non-random-two-liquid (NRTL) and electrolyte non-random-two-liquid (eNRTL) equations are used to correlate the experimental data with satisfactory results. The ternary VLE behavior is also modeled with the parameters obtained by correlating two data sets, in which the mole fraction of 2-propanol on IL-free basis is approximately 0.1 and 0.98. In this way, the six sets of data are reproduced satisfactorily. With the eNRTL model, the root-mean-square deviation for temperature is 0.82 K and that for vapor-phase mole fraction is 0.0078. The influences of IL on activity coefficients and relative volatility of the volatile components are also graphically illustrated.

  5. Vapor-Liquid Equilibrium Measurements and Modeling for Ternary System Water + Ethanol + 1-Butyl-3-methylimidazolium Acetate

    Institute of Scientific and Technical Information of China (English)

    D.ENG Dongshun; WANG Rufa; ZHANG Lianzhong; GE Yun; JI Jianbing

    2011-01-01

    Vapor-liquid equilibrium(VLE) data were measured for ternary system water + ethanol + 1-butyl-3methylimidazolium acetate([bmim][OAc]),in a relatively wide range of ionic liquid(IL) mass fractions up to 0.8.Six sets of complete T-x-y data were obtained,in which the mole fraction of ethanol on IL-free basis was fixed separately at 0.1,0.2,0.4,0.6,0.8,and approximate 0.98.The non-random-two-liquid(NRTL) and electrolyte non-random-two-liquid(eNRTL) equations were used for correlation,showing similar deviations.The ternary VLE was also modeled with the correlation from two data sets,with the mole fractions of ethanol on IL-free basis being 0.1 and approximate 0.98.The VLE data were also reproduced satisfactorily.With the eNRTL model,the root-mean-square deviation for temperature is 0.79K and that for vapor-phase mole fraction is 0.0094.The calculations are in good agreement with experimental data.The effect of the IL on the VLE behavior of the volatile components is also illustrated.

  6. Epitaxy-enabled vapor-liquid-solid growth of tin-doped indium oxide nanowires with controlled orientations

    KAUST Repository

    Shen, Youde

    2014-08-13

    Controlling the morphology of nanowires in bottom-up synthesis and assembling them on planar substrates is of tremendous importance for device applications in electronics, photonics, sensing and energy conversion. To date, however, there remain challenges in reliably achieving these goals of orientation-controlled nanowire synthesis and assembly. Here we report that growth of planar, vertical and randomly oriented tin-doped indium oxide (ITO) nanowires can be realized on yttria-stabilized zirconia (YSZ) substrates via the epitaxy-assisted vapor-liquid-solid (VLS) mechanism, by simply regulating the growth conditions, in particular the growth temperature. This robust control on nanowire orientation is facilitated by the small lattice mismatch of 1.6% between ITO and YSZ. Further control of the orientation, symmetry and shape of the nanowires can be achieved by using YSZ substrates with (110) and (111), in addition to (100) surfaces. Based on these insights, we succeed in growing regular arrays of planar ITO nanowires from patterned catalyst nanoparticles. Overall, our discovery of unprecedented orientation control in ITO nanowires advances the general VLS synthesis, providing a robust epitaxy-based approach toward rational synthesis of nanowires. © 2014 American Chemical Society.

  7. Magnetic and Superconducting Materials at High Pressures

    Energy Technology Data Exchange (ETDEWEB)

    Struzhkin, Viktor V. [Carnegie Inst. of Washington, Washington, DC (United States)

    2015-03-24

    The work concentrates on few important tasks in enabling techniques for search of superconducting compressed hydrogen compounds and pure hydrogen, investigation of mechanisms of high-Tc superconductivity, and exploring new superconducting materials. Along that route we performed several challenging tasks, including discovery of new forms of polyhydrides of alkali metal Na at very high pressures. These experiments help us to establish the experimental environment that will provide important information on the high-pressure properties of hydrogen-rich compounds. Our recent progress in RIXS measurements opens a whole field of strongly correlated 3d materials. We have developed a systematic approach to measure major electronic parameters, like Hubbard energy U, and charge transfer energy Δ, as function of pressure. This technique will enable also RIXS studies of magnetic excitations in iridates and other 5d materials at the L edge, which attract a lot of interest recently. We have developed new magnetic sensing technique based on optically detected magnetic resonance from NV centers in diamond. The technique can be applied to study superconductivity in high-TC materials, to search for magnetic transitions in strongly correlated and itinerant magnetic materials under pressure. Summary of Project Activities; development of high-pressure experimentation platform for exploration of new potential superconductors, metal polyhydrides (including newly discovered alkali metal polyhydrides), and already known superconductors at the limit of static high-pressure techniques; investigation of special classes of superconducting compounds (high-Tc superconductors, new superconducting materials), that may provide new fundamental knowledge and may prove important for application as high-temperature/high-critical parameter superconductors; investigation of the pressure dependence of superconductivity and magnetic/phase transformations in 3d transition metal compounds, including

  8. High-pressure oxidation of methane

    DEFF Research Database (Denmark)

    Hashemi, Hamid; Christensen, Jakob Munkholt; Gersen, Sander

    2016-01-01

    Methane oxidation at high pressures and intermediate temperatures was investigated in a laminar flow reactor and in a rapid compression machine (RCM). The flow-reactor experiments were conducted at 700–900 K and 100 bar for fuel-air equivalence ratios (Φ) ranging from 0.06 to 19.7, all highly...... diluted in nitrogen. It was found that under the investigated conditions, the onset temperature for methane oxidation ranged from 723 K under reducing conditions to 750 K under stoichiometric and oxidizing conditions. The RCM experiments were carried out at pressures of 15–80 bar and temperatures of 800......–1250 K under stoichiometric and fuel-lean (Φ=0.5) conditions. Ignition delays, in the range of 1–100 ms, decreased monotonically with increasing pressure and temperature. A chemical kinetic model for high-pressure methane oxidation was established, with particular emphasis on the peroxide chemistry...

  9. Inspection technology for high pressure pipes

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Jae H.; Lee, Jae C.; Eum, Heung S.; Choi, Yu R.; Moon, Soon S.; Jang, Jong H

    2000-02-01

    Various kinds of defects are likely to be occurred in the welds of high pressure pipes in nuclear power plants. Considering the recent accident of Zuruga nuclear power plant in Japan, reasonable policy is strongly requested for the high pressure pipe integrity. In this study, we developed the technologies to inspect pipe welds automatically. After development of scanning robot prototype in the first research year, we developed and implemented the algorithm of automatic tracking of the scanning robot along the weld line of the pipes. We use laser slit beam on weld area and capture the image using digital camera. Through processing of the captures image, we finally determine the weld line automatically. In addition, we investigated a new technology on micro systems for developing micro scanning robotic inspection of the pipe welds. The technology developed in this study is being transferred to the industry. (author)

  10. High pressure studies of potassium perchlorate

    Science.gov (United States)

    Pravica, Michael; Wang, Yonggang; Sneed, Daniel; Reiser, Sharissa; White, Melanie

    2016-09-01

    Two experiments are reported on KClO4 at extreme conditions. A static high pressure Raman study was first conducted to 18.9 GPa. Evidence for at least two new phases was observed: one between 2.4 and 7.7 GPa (possibly sluggish), and the second near 11.7 GPa. Then, the X-ray induced decomposition rate of potassium perchlorate (KClO4 → hν KCl + 2O2) was studied up to 15.2 GPa. The time-dependent growth of KCl and O2 was monitored. The decomposition rate slowed at higher pressures. We present the first direct evidence for O2 crystallization at higher pressures, demonstrating that O2 molecules aggregate at high pressure.

  11. Metallicity of boron carbides at high pressure

    Science.gov (United States)

    Dekura, Haruhiko; Shirai, Koun; Yanase, Akira

    2010-03-01

    Electronic structure of semiconducting boron carbide at high pressure has been theoretically investigated, because of interests in the positive pressure dependence of resistivity, in the gap closure, and in the phase transition. The most simplest form B12(CCC) is assumed. Under assumptions of hydrostatic pressure and neglecting finite-temperature effects, boron carbide is quite stable at high pressure. The crystal of boron carbide is stable at least until a pressure higher than previous experiments showed. The gap closure occurs only after p=600 GPa on the assumption of the original crystal symmetry. In the low pressure regime, the pressure dependence of the energy gap almost diminishes, which is an exceptional case for semiconductors, which could be one of reasons for the positive pressure dependence of resistivity. A monotonous increase in the apex angle of rhombohedron suggests that the covalent bond continues to increase. The C chain inserted in the main diagonal of rhombohedral structure is the chief reason of this stability.

  12. High-pressure investigations of Earth's interior

    Science.gov (United States)

    Jackson, Jennifer

    2007-03-01

    In the first half of the talk, the electronic structure of iron in ferromagnesium silicate perovskite will be discussed. Knowledge of iron valences and spin states in silicate perovskite is relevant to our understanding of the physical and chemical properties of Earth's lower mantle such as transport properties, mechanical behavior, and element partitioning. In this study, we have measured the electronic structure of the iron component of an aluminous Fe-bearing silicate perovskite sample, (Mg0.88Fe0.09)(Si0.94Al0.10)O3, close to a pyrolite composition, using synchrotron M"ossbauer spectroscopy (SMS) and laser heated diamond anvil cells at high-pressure and temperatures at beamline 3-ID of the Advanced Photon Source. Evaluation of the spectra provided the isomer shift and the quadrupole splitting of the iron component in silicate perovskite, which gives information on valence and spin states under lower mantle conditions. In the second half of the talk, experiments on the melting curve of iron at high-pressures will be presented. Seismological observations indicate that Earth's iron-dominated core consists of a solid inner region surrounded by a liquid outer core. Previously, melting studies of iron metal at high-pressures and temperatures were performed by shock-compression, resistive- and laser-heating in diamond anvil cells using visual observations or synchrotron x-ray diffraction and theoretical methods. However, the melting curve of iron is still controversial. Here, we will present a new method of detecting the solid-liquid phase boundary of iron at high-pressure using ^57Fe SMS. The characteristic SMS time signature is observed by fast detectors and vanishes suddenly when melting occurs. This process is described by the Lamb-M"ossbauer factor f = exp(-k^2), where k is the wave number of the resonant x-rays and is the mean-square displacement of the iron atoms.

  13. Modeling High Pressure Micro Hollow Cathode Discharges

    Science.gov (United States)

    2007-11-02

    cathode discharge excimer lamps , Phys. Plasmas 7, 286 (2000). [3] RH Stark and KH Schoenbach, Direct high pressure glow discharges, J. Appl. Phys...temperature profiles in argon glow discharges, J. Appl. Phys. 88, 2234 (2000) [8] M. Moselhy, W. Shi, R. Stark, A flat glow discharge excimer radiation...MHCD acts as a plasma cathode for a third electrode (anode). Some experimental results in this geometry are available for argon and for air from the

  14. High Pressure Multicomponent Adsorption in Porous Media

    DEFF Research Database (Denmark)

    Shapiro, Alexander; Stenby, Erling Halfdan

    1999-01-01

    We analyse adsorption of a multicomponent mixture at high pressure on the basis of the potential theory of adsorption. The adsorbate is considered as a segregated mixture in the external field produced by a solid adsorbent. we derive an analytical equation for the thickness of a multicomponent film...... close to a dew point. This equation (asymptotic adsorption equation, AAE) is a first order approximation with regard to the distance from a phase envelope....

  15. High pressure effects on allergen food proteins.

    Science.gov (United States)

    Somkuti, Judit; Smeller, László

    2013-12-15

    There are several proteins, which can cause allergic reaction if they are inhaled or ingested. Our everyday food can also contain such proteins. Food allergy is an IgE-mediated immune disorder, a growing health problem of great public concern. High pressure is known to affect the structure of proteins; typically few hundred MPa pressure can lead to denaturation. That is why several trials have been performed to alter the structure of the allergen proteins by high pressure, in order to reduce its allergenicity. Studies have been performed both on simple protein solutions and on complex food systems. Here we review those allergens which have been investigated under or after high pressure treatment by methods capable of detecting changes in the secondary and tertiary structure of the proteins. We focus on those allergenic proteins, whose structural changes were investigated by spectroscopic methods under pressure in correlation with the observed allergenicity (IgE binding) changes. According to this criterion we selected the following allergen proteins: Mal d 1 and Mal d 3 (apple), Bos d 5 (milk), Dau c 1 (carrot), Gal d 2 (egg), Ara h 2 and Ara h 6 (peanut), and Gad m 1 (cod).

  16. High pressure effects in anaesthesia and narcosis.

    Science.gov (United States)

    Wlodarczyk, Agnieszka; McMillan, Paul F; Greenfield, Susan A

    2006-10-01

    There is growing interest in determining the effects of high pressure on biological functions. Studies of brain processes under hyperbaric conditions can give a unique insight into phenomena such as nitrogen narcosis, inert gas anaesthesia, and pressure reversal of the effects of anaesthetic and narcotic agents. Such research may shed light on the action of anaesthetics, which remains poorly understood, and on the nature of consciousness itself. Various studies have established the behavioural response of organisms to hyperbaric conditions, in the presence or absence of anaesthetic agents. At the molecular level, X-ray crystallography has been used to investigate the incorporation of species like Xe in hydrophobic pockets within model ion channels that may account for pressure effects on neuronal transmission. New magnetic resonance imaging techniques are providing tomographic three-dimensional images that detail brain structure and function, and that can be correlated with behavioural studies and psychological test results. Such whole organ techniques are linked to the molecular scale via voltage-sensitive dye (VSD) imaging studies on brain slices that provide time-resolved images of the dynamic formation and interconnection of inter-neuronal complexes. The VSD experiments are readily adapted to in situ studies under high pressure conditions. In this tutorial review we review the current state of knowledge of hyperbaric effects on brain processes: anaesthesia and narcosis, recent studies at the molecular level via protein crystallography at high pressure in a Xe atmosphere, and we also present some preliminary results of VSD imaging of brain slices under hyperbaric conditions.

  17. Introduction to High-Pressure Science

    Science.gov (United States)

    Dera, Przemyslaw

    To a common person pressure is just one of the parameters that describe a thermodynamic state. We all hear about it in everyday weather forecasts, and most of us do not associate it with anything particularly unique. Probably the most intuitive idea of the effect of high-pressure comes from movies, where submarine sinking to the bottom of the ocean is gradually crushed by the surrounding water, until its hull implodes. Why, then hundreds of scientists throughout the world spent their lifelong careers studying high-pressure phenomena? Despite all the developments in experimental technologies and instrumentation, modern scientist has very few tools that allow him or her to "grab" two atoms and bring them, in a very controllable way, closer together. Being able to achieve this task means the ability to directly probe interatomic interaction potentials and can cause transformations as dramatic as turning of a common gas into solid metal. Before the reader delves into more advanced topics described later in this book, this introductory chapter aims to explain several elementary, but extremely important concepts in high-pressure science. We will start with a brief discussion of laboratory devices used to produce pressure, address the issue of hydrostaticity, elastic and plastic compression, and will conclude with a short discussion of unique effects of anisotropic stress.

  18. 7 CFR 58.219 - High pressure pumps and lines.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 3 2010-01-01 2010-01-01 false High pressure pumps and lines. 58.219 Section 58.219....219 High pressure pumps and lines. High pressure lines may be cleaned-in-place and shall be of such construction that dead ends, valves and the high pressure pumps can be disassembled for hand cleaning. The...

  19. Predicting the vapor-liquid equilibrium of hydrocarbon binary mixtures and polymer solutions using predetermined pure component parameters

    Energy Technology Data Exchange (ETDEWEB)

    Ryu, Sang Kyu [Division of Chemical Engineering and Molecular Thermodynamics Laboratory, Hanyang University, Seoul 133-791 (Korea, Republic of); Bae, Young Chan, E-mail: ycbae@hanyang.ac.kr [Division of Chemical Engineering and Molecular Thermodynamics Laboratory, Hanyang University, Seoul 133-791 (Korea, Republic of)

    2012-05-25

    Highlights: Black-Right-Pointing-Pointer We have developed a close-packed lattice model for chain-like molecules. Black-Right-Pointing-Pointer The chain length dependence determined from Monte-Carlo simulation results were used. Black-Right-Pointing-Pointer To consider the volume effect, hole theory and two mixing steps were used. Black-Right-Pointing-Pointer A lattice fluid equation of state (LF-EoS) is presented for VLE of hydrocarbon mixtures. Black-Right-Pointing-Pointer Correlation of pure polymer solutions data with use of the LF-EoS. - Abstract: In our previous work, a new close-packed lattice model was developed for multi-component system of chain fluids with taking the chain length dependence from Monte-Carlo (MC) simulation results into account. In this work, we further extend this model to describe pressure, volume and temperature (PVT) properties, such as vapor-liquid equilibrium (VLE). To consider the effect of pressure on the phase behavior, the volume change effect is taken into account by introducing holes into the incompressible lattice model with two mixing steps. The corresponding new lattice fluid equation of state (LF-EoS) is applied to predict the thermodynamic properties of pure and binary mixtures of hydrocarbons as well as pure polymer solutions. The results of the proposed model are compared to other predictive approaches based on VLE calculations using predetermined pure model parameters without further adjustment. Thermodynamic properties predicted using the method developed in this work are consistent with the experimental data.

  20. On Uniqueness of coalitional equilibria

    NARCIS (Netherlands)

    Finus, M.; Mouche, van P.H.M.; Rundshagen, B.

    2014-01-01

    For the so-called "new approach" of coalitio formation it is important that coalitional equilibria are unique. Uniqueness comes down to existene and to semi-uniqueness, i.e.\\\\that there exists at most one equilibrium. Although conditions for existence are not problematic, conditions for semi-uniquen

  1. Correct Representation of Conformational Equilibria.

    Science.gov (United States)

    Fulop, F.; And Others

    1983-01-01

    In representing conformational equilibria of compounds having only one chiral center, erroneous formulas showing different antipodes on the two sides of the equilibrium are rare. In contrast, with compounds having two or more chiral centers especially with saturated heterocycles, this erroneous representation occurs frequently in the chemical…

  2. HIGH PRESSURE COAL COMBUSTON KINETICS PROJECT

    Energy Technology Data Exchange (ETDEWEB)

    Stefano Orsino

    2005-03-30

    As part of the U.S. Department of Energy (DoE) initiative to improve the efficiency of coal-fired power plants and reduce the pollution generated by these facilities, DOE has funded the High-Pressure Coal Combustion Kinetics (HPCCK) Projects. A series of laboratory experiments were conducted on selected pulverized coals at elevated pressures with the specific goals to provide new data for pressurized coal combustion that will help extend to high pressure and validate models for burnout, pollutant formation, and generate samples of solid combustion products for analyses to fill crucial gaps in knowledge of char morphology and fly ash formation. Two series of high-pressure coal combustion experiments were performed using SRI's pressurized radiant coal flow reactor. The first series of tests characterized the near burner flame zone (NBFZ). Three coals were tested, two high volatile bituminous (Pittsburgh No.8 and Illinois No.6), and one sub-bituminous (Powder River Basin), at pressures of 1, 2, and 3 MPa (10, 20, and 30 atm). The second series of experiments, which covered high-pressure burnout (HPBO) conditions, utilized a range of substantially longer combustion residence times to produce char burnout levels from 50% to 100%. The same three coals were tested at 1, 2, and 3 MPa, as well as at 0.2 MPa. Tests were also conducted on Pittsburgh No.8 coal in CO2 entrainment gas at 0.2, 1, and 2 MPa to begin establishing a database of experiments relevant to carbon sequestration techniques. The HPBO test series included use of an impactor-type particle sampler to measure the particle size distribution of fly ash produced under complete burnout conditions. The collected data have been interpreted with the help of CFD and detailed kinetics simulation to extend and validate devolatilization, char combustion and pollutant model at elevated pressure. A global NOX production sub-model has been proposed. The submodel reproduces the performance of the detailed chemical

  3. Theory of high pressure hydrogen, made simple

    CERN Document Server

    Magdau, Ioan B; Ackland, Graeme J

    2015-01-01

    Phase I of hydrogen has several peculiarities. Despite having a close-packed crystal structure, it is less dense than either the low temperature Phase II or the liquid phase. At high pressure, it transforms into either phase III or IV, depending on the temperature. Moreover, spectroscopy suggests that the quantum rotor behaviour disappears with pressurisation, without any apparent phase transition. Here we present a simple thermodynamic model for this behaviour based on packing atoms and molecules and discuss the thermodynamics of the phase boundaries. We also report first principles molecular dynamics calculations for a more detailed look at the same phase transitions.

  4. Prediction of Production Power for High-pressure Hydrogen by High-pressure Water Electrolysis

    Science.gov (United States)

    Kyakuno, Takahiro; Hattori, Kikuo; Ito, Kohei; Onda, Kazuo

    Recently the high attention for fuel cell electric vehicle (FCEV) is pushing to construct the hydrogen supplying station for FCEV in the world. The hydrogen pressure supplied at the current test station is intended to be high for increasing the FCEV’s driving distance. The water electrolysis can produce cleanly the hydrogen by utilizing the electricity from renewable energy without emitting CO2 to atmosphere, when it is compared to be the popular reforming process of fossil fuel in the industry. The power required for the high-pressure water electrolysis, where water is pumped up to high-pressure, may be smaller than the power for the atmospheric water electrolysis, where the produced atmospheric hydrogen is pumped up by compressor, since the compression power for water is much smaller than that for hydrogen gas. In this study the ideal water electrolysis voltage up to 70MPa and 523K is estimated referring to both the results by LeRoy et al up to 10MPa and 523K, and to the latest steam table. By using this high-pressure water electrolysis voltage, the power required for high-pressure hydrogen produced by the high-pressure water electrolysis method is estimated to be about 5% smaller than that by the atmospheric water electrolysis method, by assuming the compressor and pump efficiency of 50%.

  5. High Pressure Hydrogen from First Principles

    Science.gov (United States)

    Morales, M. A.

    2014-12-01

    Typical approximations employed in first-principles simulations of high-pressure hydrogen involve the neglect of nuclear quantum effects (NQE) and the approximate treatment of electronic exchange and correlation, typically through a density functional theory (DFT) formulation. In this talk I'll present a detailed analysis of the influence of these approximations on the phase diagram of high-pressure hydrogen, with the goal of identifying the predictive capabilities of current methods and, at the same time, making accurate predictions in this important regime. We use a path integral formulation combined with density functional theory, which allows us to incorporate NQEs in a direct and controllable way. In addition, we use state-of-the-art quantum Monte Carlo calculations to benchmark the accuracy of more approximate mean-field electronic structure calculations based on DFT, and we use GW and hybrid DFT to calculate the optical properties of the solid and liquid phases near metallization. We present accurate predictions of the metal-insulator transition on the solid, including structural and optical properties of the molecular phase. This work was supported by the U.S. Department of Energy at the Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and by LDRD Grant No. 13-LW-004.

  6. Is sodium a superconductor under high pressure?

    Science.gov (United States)

    Tutchton, Roxanne; Chen, Xiaojia; Wu, Zhigang

    2017-01-07

    Superconductivity has been predicted or measured for most alkali metals under high pressure, but the computed critical temperature (Tc) of sodium (Na) at the face-centered cubic (fcc) phase is vanishingly low. Here we report a thorough, first-principles investigation of superconductivity in Na under pressures up to 260 GPa, where the metal-to-insulator transition occurs. Linear-response calculations and density functional perturbation theory were employed to evaluate phonon distributions and the electron-phonon coupling for bcc, fcc, cI16, and tI19 Na. Our results indicate that the maximum electron-phonon coupling parameter, λ, is 0.5 for the cI16 phase, corresponding to a theoretical peak in the critical temperature at Tc≈1.2 K. When pressure decreases or increases from 130 GPa, Tc drops quickly. This is mainly due to the lack of p-d hybridization in Na even at 260 GPa. Since current methods based on the Eliashberg and McMillian formalisms tend to overestimate the Tc (especially the peak values) of alkali metals, we conclude that under high pressure-before the metal-to-insulator transition at 260 GPa-superconductivity in Na is very weak, if it is measurable at all.

  7. Nanoshells as a high-pressure gauge

    Science.gov (United States)

    Tempere, Jacques; van den Broeck, Nick; Putteneers, Katrijn; Silvera, Isaac

    2012-02-01

    Nanoshells, consisting of multiple spherical layers, have an extensive list of applications, usually performing the function of a probe. We add a new application to this list in the form of a high-pressure gauge in a Diamond Anvil Cell (DAC). In a DAC, where high pressures are reached by pressing two diamonds together, existing gauges fail at higher pressures because of calibration difficulties and obscuring effects in the diamonds. The nanoshell gauge does not face this issue since its optical spectrum can be engineered by altering the thickness of its layers. Furthermore their properties are measured by broad band optical transmission spectroscopy leading to a very large signal-to-noise ratio even in the multi-megabar pressure regime where ruby measurements become challenging. Theoretical calculations based on the Maxwell equations in a spherical geometry combined with the Vinet equation of state show that a three-layer geometry (SiO2-Au-SiO2) indeed has a measurable pressure-dependent optical response desirable for gauges.

  8. Strain engineered pyrochlore at high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Rittman, Dylan R.; Turner, Katlyn M.; Park, Sulgiye; Fuentes, Antonio F.; Park, Changyong; Ewing, Rodney C.; Mao, Wendy L.

    2017-05-22

    Strain engineering is a promising method for next-generation materials processing techniques. Here, we use mechanical milling and annealing followed by compression in diamond anvil cell to tailor the intrinsic and extrinsic strain in pyrochlore, Dy2Ti2O7 and Dy2Zr2O7. Raman spectroscopy, X-ray pair distribution function analysis, and X-ray diffraction were used to characterize atomic order over short-, medium-, and long-range spatial scales, respectively, under ambient conditions. Raman spectroscopy and X-ray diffraction were further employed to interrogate the material in situ at high pressure. High-pressure behavior is found to depend on the species and concentration of defects in the sample at ambient conditions. Overall, we show that defects can be engineered to lower the phase transformation onset pressure by ~50% in the ordered pyrochlore Dy2Zr2O7, and lower the phase transformation completion pressure by ~20% in the disordered pyrochlore Dy2Zr2O7. These improvements are achieved without significantly sacrificing mechanical integrity, as characterized by bulk modulus.

  9. Semi-empirical correlation for binary interaction parameters of the Peng–Robinson equation of state with the van der Waals mixing rules for the prediction of high-pressure vapor–liquid equilibrium

    Directory of Open Access Journals (Sweden)

    Seif-Eddeen K. Fateen

    2013-03-01

    Full Text Available Peng–Robinson equation of state is widely used with the classical van der Waals mixing rules to predict vapor liquid equilibria for systems containing hydrocarbons and related compounds. This model requires good values of the binary interaction parameter kij. In this work, we developed a semi-empirical correlation for kij partly based on the Huron–Vidal mixing rules. We obtained values for the adjustable parameters of the developed formula for over 60 binary systems and over 10 categories of components. The predictions of the new equation system were slightly better than the constant-kij model in most cases, except for 10 systems whose predictions were considerably improved with the new correlation.

  10. Semi-empirical correlation for binary interaction parameters of the Peng–Robinson equation of state with the van der Waals mixing rules for the prediction of high-pressure vapor–liquid equilibrium

    Science.gov (United States)

    Fateen, Seif-Eddeen K.; Khalil, Menna M.; Elnabawy, Ahmed O.

    2012-01-01

    Peng–Robinson equation of state is widely used with the classical van der Waals mixing rules to predict vapor liquid equilibria for systems containing hydrocarbons and related compounds. This model requires good values of the binary interaction parameter kij. In this work, we developed a semi-empirical correlation for kij partly based on the Huron–Vidal mixing rules. We obtained values for the adjustable parameters of the developed formula for over 60 binary systems and over 10 categories of components. The predictions of the new equation system were slightly better than the constant-kij model in most cases, except for 10 systems whose predictions were considerably improved with the new correlation. PMID:25685411

  11. (Ultra high pressure homogenization for continuous high pressure sterilization of pumpable foods - a review

    Directory of Open Access Journals (Sweden)

    Erika eGeorget

    2014-08-01

    Full Text Available Bacterial spores have a strong resistance to both chemical and physical hurdles and create a risk for food industry which has been tackled by applying high thermal intensity treatments to sterilize food. These strong thermal treatments lead to reduction of the organoleptic and nutritional properties of food and alternative are actively searched for. Innovative hurdles offer an alternative to inactivate bacterial spores. In particular, recent technological developments have enabled a new generation of high pressure homogenizer working at pressures up to 400 MPa and thus opening new opportunities for high pressure sterilization of foods. In this short review, we summarize the work conducted on (ultra-high pressure homogenization (UHPH to inactivate endospores in model and food systems. Specific attention is given to process parameters (pressure, inlet and valve temperatures. This review gathers the current state of the art and underlines the potential of UHPH sterilization of pumpable foods while highlighting the needs for future work.

  12. Prediction of the vapor-liquid distribution constants for volatile nonelectrolytes in water up to its critical temperature

    Science.gov (United States)

    Plyasunov, Andrey V.; Shock, Everett L.

    2003-12-01

    The distribution of solutes between coexisting liquid and vapor phases of water can be expressed by the distribution constant, K D, defined as K D= limitlim x→0y/x, where y and x stand for the mole fraction concentrations of a solute in vapor and liquid phases, respectively. Research reported here is concerned with the prediction of this property, K D, for volatile nonelectrolytes, over the whole temperature range of existence of the vapor-liquid equilibrium for water, i.e. from 273 K to the critical temperature at 647.1 K. A simple empirical method is proposed to extrapolate the values of K D from 298 K to 500-550 K. Calculations at higher temperatures are based on the theoretical relation that establishes the proportionality between RTlnK D and the Krichevskii parameter, A Kr, which is the single most important property of a solute at near-critical conditions, and can be evaluated using the method proposed here. The comparison of predicted and experimental values of K D and A Kr for a few well-studied solutes reveals the satisfactory performance of the proposed method. It appears that the accuracy of predictions in the framework of this method is limited mainly by the accuracy of the values of the thermodynamic functions of hydration of solutes at 298 K, and that the best way to improve the quality of predictions of K D and A Kr is to increase the inventory of accurate calorimetric enthalpy and heat capacity data for aqueous solutes at 298 K. We stress that the values of the Krichevskii parameter, such as those generated in this study, are of crucial importance for reliable predictions of the chemical potential and its derivatives (V 2o, Cp 2o) for aqueous solutes at near-critical and supercritical conditions. Values of K D and A Kr are predicted for many inorganic volatile nonelectrolytes and some halogenated derivatives of methane and ethene. We show that both ln K D and A Kr for aqueous organic solutes follow group additivity systematics, and we derive a set

  13. Study of high-pressure adsorption from supercritical fluids by the potential theory

    DEFF Research Database (Denmark)

    Monsalvo, Matias Alfonso; Shapiro, Alexander

    2009-01-01

    The multicomponent potential theory of adsorption (MPTA), which has been previously used to study low-pressure adsorption of subcritical fluids, is extended to adsorption equilibria from supercritical fluids up to high pressures. The MPTA describes an adsorbed phase as an inhomogeneous fluid...... with thermodynamic properties that depend on the distance from the solid surface (or position in the porous space). The description involves the two kinds of interactions present in the adsorbed fluid, i.e. the fluid-fluid and fluid-solid interactions. accounted for by means of an equation of state (Eo......S) and interaction potential functions, respectively. This makes it possible to generate the different MPTA models by combination of the relevant EoS/potentials. In the present work, the simplified perturbed-chain statistical associating fluid theory (sPC-SAFT) EoS is used for the thermodynamic description of both...

  14. High pressure Raman scattering of silicon nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Khachadorian, Sevak; Scheel, Harald; Thomsen, Christian [Institut fuer Festkoerperphysik, Technische Universitaet Berlin, 10623 Berlin (Germany); Papagelis, Konstantinos [Materials Science Department, University of Patras, 26504 Patras (Greece); Colli, Alan [Nokia Research Centre, 21 J J Thomson Avenue, Cambridge CB3 0FA (United Kingdom); Ferrari, Andrea C, E-mail: khachadorian@physik.tu-berlin.de [Department of Engineering, University of Cambridge, Cambridge CB3 0FA (United Kingdom)

    2011-05-13

    We study the high pressure response, up to 8 GPa, of silicon nanowires (SiNWs) with {approx} 15 nm diameter, by Raman spectroscopy. The first order Raman peak shows a superlinear trend, more pronounced compared to bulk Si. Combining transmission electron microscopy and Raman measurements we estimate the SiNWs' bulk modulus and the Grueneisen parameters. We detect an increase of Raman linewidth at {approx} 4 GPa, and assign it to pressure induced activation of a decay process into LO and TA phonons. This pressure is smaller compared to the {approx} 7 GPa reported for bulk Si. We do not observe evidence of phase transitions, such as discontinuities or change in the pressure slopes, in the investigated pressure range.

  15. High-pressure structures of methane hydrate

    CERN Document Server

    Hirai, H; Fujihisa, H; Sakashita, M; Katoh, E; Aoki, K; Yamamoto, Y; Nagashima, K; Yagi, T

    2002-01-01

    Three high-pressure structures of methane hydrate, a hexagonal structure (str. A) and two orthorhombic structures (str. B and str. C), were found by in situ x-ray diffractometry and Raman spectroscopy. The well-known structure I (str. I) decomposed into str. A and fluid at 0.8 GPa. Str. A transformed into str. B at 1.6 GPa, and str. B further transformed into str. C at 2.1 GPa which survived above 7.8 GPa. The fluid solidified as ice VI at 1.4 GPa, and the ice VI transformed to ice VII at 2.1 GPa. The bulk moduli, K sub 0 , for str. I, str. A, and str. C were calculated to be 7.4, 9.8, and 25.0 GPa, respectively.

  16. Blue emitting organic semiconductors under high pressure

    DEFF Research Database (Denmark)

    Knaapila, Matti; Guha, Suchismita

    2016-01-01

    This review describes essential optical and emerging structural experiments that use high GPa range hydrostatic pressure to probe physical phenomena in blue-emitting organic semiconductors including π-conjugated polyfluorene and related compounds. The work emphasizes molecular structure...... and intermolecular self-organization that typically determine transport and optical emission in π-conjugated oligomers and polymers. In this context, hydrostatic pressure through diamond anvil cells has proven to be an elegant tool to control structure and interactions without chemical intervention. This has been...... and intermolecular interactions on optical excitations, electron–phonon interaction, and changes in backbone conformations. This picture is connected to the optical high pressure studies of other π-conjugated systems and emerging x-ray scattering experiments from polyfluorenes which provides a structure-property map...

  17. Synthesis of sodium polyhydrides at high pressures.

    Science.gov (United States)

    Struzhkin, Viktor V; Kim, Duck Young; Stavrou, Elissaios; Muramatsu, Takaki; Mao, Ho-Kwang; Pickard, Chris J; Needs, Richard J; Prakapenka, Vitali B; Goncharov, Alexander F

    2016-01-01

    The only known compound of sodium and hydrogen is archetypal ionic NaH. Application of high pressure is known to promote states with higher atomic coordination, but extensive searches for polyhydrides with unusual stoichiometry have had only limited success in spite of several theoretical predictions. Here we report the first observation of the formation of polyhydrides of Na (NaH3 and NaH7) above 40 GPa and 2,000 K. We combine synchrotron X-ray diffraction and Raman spectroscopy in a laser-heated diamond anvil cell and theoretical random structure searching, which both agree on the stable structures and compositions. Our results support the formation of multicenter bonding in a material with unusual stoichiometry. These results are applicable to the design of new energetic solids and high-temperature superconductors based on hydrogen-rich materials.

  18. Synthesis of sodium polyhydrides at high pressures

    Science.gov (United States)

    Struzhkin, Viktor V.; Kim, Duck Young; Stavrou, Elissaios; Muramatsu, Takaki; Mao, Ho-Kwang; Pickard, Chris J.; Needs, Richard J.; Prakapenka, Vitali B.; Goncharov, Alexander F.

    2016-07-01

    The only known compound of sodium and hydrogen is archetypal ionic NaH. Application of high pressure is known to promote states with higher atomic coordination, but extensive searches for polyhydrides with unusual stoichiometry have had only limited success in spite of several theoretical predictions. Here we report the first observation of the formation of polyhydrides of Na (NaH3 and NaH7) above 40 GPa and 2,000 K. We combine synchrotron X-ray diffraction and Raman spectroscopy in a laser-heated diamond anvil cell and theoretical random structure searching, which both agree on the stable structures and compositions. Our results support the formation of multicenter bonding in a material with unusual stoichiometry. These results are applicable to the design of new energetic solids and high-temperature superconductors based on hydrogen-rich materials.

  19. High pressure photophysics of organic molecules

    Energy Technology Data Exchange (ETDEWEB)

    Brey, L. A.

    1979-01-01

    High pressure spectroscopic studies on several classes of organic compounds were made both in fluid solution (to 10 kbar) and in polymeric media (to 40 kbar). The first three studies were conducted in fluid solution and concern the effect of solvent viscosity on the nonradiative deactivation rates from electronically excited states. Pressure was utilized to attain high viscosities in organic solvents at room temperature. The primary experimental technique used was fluorescence emission spectroscopy. In the fourth and last study observations were made both in fluid solution and in plastic films. The focus of this study was the effect of pressure on the solvent-chromophore dispersion interaction in several polyenes and the concomitant changes in both the radiative and non-radiative rates from the excited states. Extensive use was made of fluorescence lifetime measurements and excitation spectra. 105 references.

  20. Urea and deuterium mixtures at high pressures

    Energy Technology Data Exchange (ETDEWEB)

    Donnelly, M., E-mail: m.donnelly-2@sms.ed.ac.uk; Husband, R. J.; Frantzana, A. D.; Loveday, J. S. [Centre for Science at Extreme Conditions and School of Physics and Astronomy, The University of Edinburgh, Erskine Williamson Building, Peter Guthrie Tait Road, The King’s Buildings, Edinburgh EH9 3FD (United Kingdom); Bull, C. L. [ISIS, Rutherford Appleton Laboratory, Oxford Harwell, Didcot OX11 0QX (United Kingdom); Klotz, S. [IMPMC, CNRS UMR 7590, Université P and M Curie, 4 Place Jussieu, 75252 Paris (France)

    2015-03-28

    Urea, like many network forming compounds, has long been known to form inclusion (guest-host) compounds. Unlike other network formers like water, urea is not known to form such inclusion compounds with simple molecules like hydrogen. Such compounds if they existed would be of interest both for the fundamental insight they provide into molecular bonding and as potential gas storage systems. Urea has been proposed as a potential hydrogen storage material [T. A. Strobel et al., Chem. Phys. Lett. 478, 97 (2009)]. Here, we report the results of high-pressure neutron diffraction studies of urea and D{sub 2} mixtures that indicate no inclusion compound forms up to 3.7 GPa.

  1. Simulating a high pressure die casting

    Energy Technology Data Exchange (ETDEWEB)

    Goldak, J.; Zhou, J.; Downey, D.; Aldea, V.; Li, G.; Mocanita, M. [Carleton Univ., Ottawa, Ontario (Canada)

    2000-07-01

    High pressure die casting is simulated for parts with complex geometry such as a large automotive transmission case. The closed die is filled in approximately 40 ms, the casting cools in the closed die for approximately 40s, to open the die, eject the casting and spray the die cavity surface requires another 40s. This 3D cyclic process is simulated using the following coupled composite solvers: the energy equation in the die and in the casting with solidification; filling of the casting by a droplet or a Navier-Stokes solver, and thermal stress analysis of the casting machine, casting and die during the cycle. This thermal analysis can be done for both starting and stopping transients and for the cyclic steady state. The software enables this analysis to be done almost automatically by designers. (author)

  2. High Pressure Behavior of FeOOH

    Science.gov (United States)

    Reagan, M. M.; Gleason, A. E.; Mao, W. L.

    2013-12-01

    Understanding the stability and properties of simple hydroxides at high pressures and temperatures offers an important first step toward quantifying more complex hydrogen-bearing compounds relevant to the Earth's interior. We focus on iron-oxy-hydroxides because they may be an important Fe and water bearing component in the deep Earth. Goethite (α-FeOOH) transforms to a high-pressure phase, ɛ-FeOOH, which is isostructural with δ-AlOOH, a material which may transport hydrogen to the core-mantle boundary. Here we present XES spectroscopy data of powder samples of synthesized alpha-FeOOH, beta-FeOOH and gamma-FeOOH monitoring their electronic spin transition. The samples was loaded into a Beryllium gasket, where a 50 micron hole served as the sample chamber with 300 micron culet diamond paired with a beveled 150 micron diamond in a diamond-anvil cell (DAC) without a pressure transmitting medium. Pressure was determined using ruby fluorescence (Mao et al. 1978). Using the incident X-ray energy centered at 11.3 KeV from the Advanced Photon Source, beam line HPCAT 16-ID-D, we measured Fe K-β 13 emission to pressures greater than 73 GPa. For alpha-FeOOH, we saw a clear shift in the main peak to lower energy, and an increasingly diminishing K beta prime peak intensity, indicating the sample was undergoing an electronic spin transition. The K beta prime peak completely disappeared at a pressure greater than 73 GPa. Beta-FeOOH showed no evidence of the beginnings of a spin transition, while gamma- FeOOH underwent an incomplete transition.

  3. High-pressure coal fuel processor development

    Energy Technology Data Exchange (ETDEWEB)

    Greenhalgh, M.L.

    1992-11-01

    The objective of Subtask 1.1 Engine Feasibility was to conduct research needed to establish the technical feasibility of ignition and stable combustion of directly injected, 3,000 psi, low-Btu gas with glow plug ignition assist at diesel engine compression ratios. This objective was accomplished by designing, fabricating, testing and analyzing the combustion performance of synthesized low-Btu coal gas in a single-cylinder test engine combustion rig located at the Caterpillar Technical Center engine lab in Mossville, Illinois. The objective of Subtask 1.2 Fuel Processor Feasibility was to conduct research needed to establish the technical feasibility of air-blown, fixed-bed, high-pressure coal fuel processing at up to 3,000 psi operating pressure, incorporating in-bed sulfur and particulate capture. This objective was accomplished by designing, fabricating, testing and analyzing the performance of bench-scale processors located at Coal Technology Corporation (subcontractor) facilities in Bristol, Virginia. These two subtasks were carried out at widely separated locations and will be discussed in separate sections of this report. They were, however, independent in that the composition of the synthetic coal gas used to fuel the combustion rig was adjusted to reflect the range of exit gas compositions being produced on the fuel processor rig. Two major conclusions resulted from this task. First, direct injected, ignition assisted Diesel cycle engine combustion systems can be suitably modified to efficiently utilize these low-Btu gas fuels. Second, high pressure gasification of selected run-of-the-mine coals in batch-loaded fuel processors is feasible. These two findings, taken together, significantly reduce the perceived technical risks associated with the further development of the proposed coal gas fueled Diesel cycle power plant concept.

  4. Adsorption equilibria of dimethylnaphthalene isomers

    Energy Technology Data Exchange (ETDEWEB)

    Rota, R.; Morbidelli, M. [Politecnico di Milano (Italy). Dipt. di Chimica Fisica Applicata; Rombi, E.; Monaci, R.; Ferino, I.; Solinas, V. [Univ. di Cagliari (Italy). Dipt. di Scienze Chimiche

    1996-01-01

    Commercial sources of DMNs are the aromatic petroleum fraction of the appropriate boiling range and the coal liquefaction products. Adsorption processes for separating mixtures of dimethylnaphthalene (DMN) isomers are of potential interest for the production of 2,6-DMN. In this work, the adsorption equilibria of liquid mixtures of DMN isomers on zeolites have been investigated experimentally. The separation factors between the various isomers have been found to depend strongly on the composition of the fluid phase. A suitable equilibrium model, based on the adsorbed solution theory, has been developed to describe the multicomponent adsorption equilibria in the entire range of interest. Its performance has been tested using binary and ternary equilibrium data.

  5. Vapor-liquid equilibrium measurements for methyl propanoate-ethanol and methyl propanoate-propan-1-ol at 101. 32 kPa

    Energy Technology Data Exchange (ETDEWEB)

    Susial, P.; Ortega, J. (Catedra de Termodinamica y Fisicoquimica, Escuela Superior de Ingenieros Industriales, Polytechnic University of Canarias, 35017 Las Palmas, Canary Islands (ES)); DeAlfonso, C.; Alonso, C. (Unidad de Tribologia e Ingenieria Quimica, Instituto Rocasolano, CSIC, Madrid (ES))

    1989-04-01

    Isobaric vapor-liquid equilibrium measurements on binary systems of methyl propanoate with ethanol and propan-1-ol are taken at a constant pressure of 101.32 +- 0.02 kPa. These systems exhibit significant deviations from ideality and are shown to be thermodynamically consistent. The methyl propanoate-ethanol system forms an azeotrope at x = y = 0.483 and T = 345.58{Kappa}. Experimental data are fitted to a suitable equation and are likewise compared with the values predicted by the UNIFAC and ASOG models.

  6. Vapor-liquid equilibrium measurements at 101. 32 kPa for binary mixtures of methyl acetate + ethanol or 1-propanol

    Energy Technology Data Exchange (ETDEWEB)

    Ortega, J.: Susial, P.; de Alfonso, C. (Catedra de Termodinamica y Fisicoquimica, Escuela Superior de Ingeieros Industriales, 35071 Univ. of Las Palmas (ES))

    1990-07-01

    This paper reports on isobaric vapor-liquid equilibrium data at 101.32 {plus minus} 0.02 kPa for methyl acetate (1) + ethane (2) or + 1-propanol (2). The results are compared with those predicted by the UNIFAC and ASOG methods. The methyl acetate (1) + ethanol (2) system forms an azeotrope at 329.8 K and a molar concentration of x{sub 1} = 0.958. Both methods predict the vapor-phase compositions equally well, with overall mean errors of less than 5%.

  7. Novel High Pressure Pump-on-a-Chip Technology Project

    Data.gov (United States)

    National Aeronautics and Space Administration — HJ Science & Technology, Inc. proposes to develop a novel high pressure "pump-on-a-chip" (HPPOC) technology capable of generating high pressure and flow rate on...

  8. Equilibria, Fixed Points, and Complexity Classes

    CERN Document Server

    Yannakakis, Mihalis

    2008-01-01

    Many models from a variety of areas involve the computation of an equilibrium or fixed point of some kind. Examples include Nash equilibria in games; market equilibria; computing optimal strategies and the values of competitive games (stochastic and other games); stable configurations of neural networks; analysing basic stochastic models for evolution like branching processes and for language like stochastic context-free grammars; and models that incorporate the basic primitives of probability and recursion like recursive Markov chains. It is not known whether these problems can be solved in polynomial time. There are certain common computational principles underlying different types of equilibria, which are captured by the complexity classes PLS, PPAD, and FIXP. Representative complete problems for these classes are respectively, pure Nash equilibria in games where they are guaranteed to exist, (mixed) Nash equilibria in 2-player normal form games, and (mixed) Nash equilibria in normal form games with 3 (or ...

  9. Modification of free-energy density functional theory approach for prediction of high-pressure mixture adsorption

    Institute of Scientific and Technical Information of China (English)

    LIU ShuYan; YANG XiaoNing; YANG Zhen

    2008-01-01

    A modified non-local free energy density functional theory (NDFT) model, with the consideration of the nonadditivity term of solid-fluid and fluid-fluid interactions and finite pore wall thickness (≈2 layers), was developed to model the confined fluid mixtures in slit pore. This improved NDFT approach, com-bining with the pore size distribution (PSD) analysis of adsorbent material can be applied to predicting the adsorption equilibria of high-pressure gas mixtures on activated carbon. Compared with the con-ventional NDFT method, this new approach partly improves the correlation performance of adsorption equilibrium for pure species and increases the reliability of the PSD analysis. For the mixtures, CH4/N2 and CO2/N2, a relatively improved performance has been observed for the adsorption equilibrium pre-diction of the mixtures under high-pressure conditions, especially for the weakly adsorbed species.

  10. Phase equilibria basic principles, applications, experimental techniques

    CERN Document Server

    Reisman, Arnold

    2013-01-01

    Phase Equilibria: Basic Principles, Applications, Experimental Techniques presents an analytical treatment in the study of the theories and principles of phase equilibria. The book is organized to afford a deep and thorough understanding of such subjects as the method of species model systems; condensed phase-vapor phase equilibria and vapor transport reactions; zone refining techniques; and nonstoichiometry. Physicists, physical chemists, engineers, and materials scientists will find the book a good reference material.

  11. Crystal structures at high pressures and temperatures

    Science.gov (United States)

    Caldwell, Wendel Alexander

    2000-10-01

    The diamond anvil cell (DAC) is a unique instrument that can generate pressures equivalent to those inside planetary interiors (pressures on the order of 1 million atmospheres) under sustained conditions. When combined with a bright source of collimated x-rays, the DAC can be used to probe the structure of materials in-situ at ultra-high pressures. An understanding of the high-pressure structure of materials is important in determining what types of processes may take place in the Earth at great depths. Motivated by previous studies showing that xenon becomes metallic at pressures above ˜1 megabar (100 GPa), we examined the stable structures and reactivity of xenon at pressures approaching that of the core-mantle boundary in the Earth. Our findings indicate the transformation of xenon from face-centered cubic (fcc) to hexagonal close-packed (hcp) structures is kinetically hindered at room temperature, with the equilibrium fcc--hcp phase boundary at 21 (+/-3) gigapascals, a pressure lower than was previously thought. Additionally, we find no tendency on the part of xenon to form a metal alloy with iron or platinum to at least 100 to 150 gigapascals, making it unlikely that the Earth's core serves as a reservoir for primordial xenon. Measurements of the compressibility of natural (Mg.75,Fe .25)2SiO4 gamma-spinel at pressures of the Earth's transition zone yield a pressure derivative of the bulk modulus K0 ' = 6.3 (+/-0.3). As gamma-spinel is considered to be a dominant mineral phase of the transition-zone of the Earth's mantle (400--670 km depth), the relatively high value of K0' for gamma-spinel may help explain the rapid increase with depth of seismic velocities through the transition zone. The thermodynamics, mechanisms and kinetics of pressure-induced amorphization are not well understood. We report here new studies indicating little or no entropy difference between the crystalline and glassy states of Ca(OH) 2 (portlandite). Additional work on the pressure

  12. Photophysics of organic molecules at high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Mitchell, Dean James

    1978-01-01

    The pressure dependence of emission intensities, energies, and lifetimes of several classes of organic compounds in plastic media were investigated over the range 0-140 kilobars. The fluorescence intensity of 9-anthraldehyde, 9-acetylanthracene, and 9-benzoylanthracene increases remarkably with increasing pressure, accompanied by a large red shift in the emission spectrum. For azulene and several derivatives, the efficiency of fluorescence from both the second and first excited singlet states was pressure dependent as was the relative energy of these states. The rate of internal conversion depended strongly on the energy separating the relevant states. The energy and quantum efficiency of fluorescence for fluorenone in crystalline form and in several polymeric matrices was measured as a function of pressure. The quantum yield, ranged from 0.001 at low pressure to a maximum of about 0.1 at high pressure in paraffinic plastics. Fluorescence quantum yields and phosphorescence quantum yields and lifetimes were measured for pyrazine (P) 2,6-dimethylpyrazine and tetramethylpyrazine (TMP) in PMMA over the pessure range 20-120 kbar. An additional emission, which is attributed to excimer fluorescence, was also observed for these samples and for crystalline pyrazine. The phosphorescence radiative lifetime for P and TMP was about 18 ms.

  13. High-pressure structural properties of tetramethylsilane

    Science.gov (United States)

    Zhen-Xing, Qin; Xiao-Jia, Chen

    2016-02-01

    High-pressure structural properties of tetramethylsilane are investigated by synchrotron powder x-ray diffraction at pressures up to 31.1 GPa and room temperature. A phase with the space group of Pnma is found to appear at 4.2 GPa. Upon compression, the compound transforms to two following phases: the phase with space groups of P21/c at 9.9 GPa and the phase with P2/m at 18.2 GPa successively via a transitional phase. The unique structural character of P21/c supports the phase stability of tetramethylsilane without possible decomposition upon heavy compression. The appearance of the P2/m phase suggests the possible realization of metallization for this material at higher pressure. Project supported by the Cultivation Fund of the Key Scientific and Technical Innovation Project from Ministry of Education of China (Grant No. 708070), the Fundamental Research Funds for the Central Universities, South China University of Technology (Grant No. 2014ZZ0069), the National Natural Science Foundation of China (Grant No. 51502189), and the Doctoral Project of Taiyuan University of Science and Technology, China (Grant No. 20132010).

  14. High Pressure Laminates with Antimicrobial Properties

    Directory of Open Access Journals (Sweden)

    Sandra Magina

    2016-02-01

    Full Text Available High-pressure laminates (HPLs are durable, resistant to environmental effects and good cost-benefit decorative surface composite materials with special properties tailored to meet market demand. In the present work, polyhexamethylene biguanide (PHMB was incorporated for the first time into melamine-formaldehyde resin (MF matrix on the outer layer of HPLs to provide them antimicrobial properties. Chemical binding of PHMB to resin matrix was detected on the surface of produced HPLs by attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR. Antimicrobial evaluation tests were carried out on the ensuing HPLs doped with PHMB against gram-positive Listeria innocua and gram-negative Escherichia coli bacteria. The results revealed that laminates prepared with 1.0 wt % PHMB in MF resin were bacteriostatic (i.e., inhibited the growth of microorganisms, whereas those prepared with 2.4 wt % PHMB in MF resin exhibited bactericidal activity (i.e., inactivated the inoculated microorganisms. The results herein reported disclose a promising strategy for the production of HPLs with antimicrobial activity without affecting basic intrinsic quality parameters of composite material.

  15. Zeeman Effect in Ruby at High Pressures

    Science.gov (United States)

    Dan, Ioana

    2012-02-01

    We have developed a versatile fiber-coupled system for magneto-optical spectroscopy measurements at high pressure. The system is based on a miniature Cu-alloy Diamond Anvil Cell (from D'Anvils, Ltd) fitted with a custom-designed He gas-actuated membrane for in-situ pressure control, and coupled with a He transfer cryostat incorporating a superconducting magnet (from Quantum Designs). This system allows optical measurements (Raman, photoluminescence, reflectivity) within wide ranges of pressures (up to 100GPa), temperatures (4.2-300K) and magnetic fields (0-9T). We employ this system to examine the effect of pressure and non-hydrostatic stress on the Zeeman split d-d transitions of Cr^3+ in ruby (Al2O3: Cr^3+). We determine the effect of pressure and non-hydrostaticity on the trigonal crystal field in this material, and discuss the use of the Zeman-split ruby fluorescence as a possible probe for deviatoric stresses in diamond anvil cell experiments.

  16. The high-pressure behavior of bloedite

    DEFF Research Database (Denmark)

    Comodi, Paola; Nazzareni, Sabrina; Balic Zunic, Tonci

    2014-01-01

    High-pressure single-crystal synchrotron X‑ray diffraction was carried out on a single crystal of bloedite [Na2Mg(SO4)24H2O] compressed in a diamond-anvil cell. The volume-pressure data, collected up to 11.2 GPa, were fitted by a second- and a third-order Birch-Murnaghan equation of state (EOS......), yielding V0 = 495.6(7) Å3 with K0 = 39.9(6) GPa, and V0 = 496.9(7) Å3, with K0 = 36(1) GPa and K′ = 5.1 (4) GPa-1, respectively. The axial moduli were calculated using a Birch-Murnaghan EOS truncated at the second order, fixing K′ equal to 4, for a and b axes and a third-order Birch-Murnaghan EOS for c...... axis. The results were a0 = 11.08(1) and K0 = 56(3) GPa, b0 = 8.20(2) and K0 = 43(3) GPa, and c0 = 5.528(5), K0 = 40(2) GPa, K′ = 1.7(3) GPa-1. The values of the compressibility for a, b, and c axes are ba = 0.0060(3) GPa-1, bb = 0.0078(5) GPa-1, bc = 0.0083(4) GPa-1 with an anisotropic ratio of ba...

  17. High-pressure Raman study of Terephthalonitrile

    Science.gov (United States)

    Li, DongFei; Zhang, KeWei; Song, MingXing; Zhai, NaiCui; Sun, ChengLin; Li, HaiBo

    2017-02-01

    The in situ high-pressure Raman spectra of Terephthalonitrile (TPN) have been investigated from ambient to 12.6 GPa at room temperature. All the fundamental vibrational modes of TPN at ambient were assigned based on the first-principle calculations. A detailed Raman spectroscopy analysis revealed that TPN underwent a phase transition at 5.3 GPa. The frequencies of the TPN Raman peaks increase with increasing the pressure which can be attributed to the reduction in the interatomic distances and the escalation of effective force constants. The intensity of the C-C-C ring-out-plane deformation mode increases gradually as the frequency remains almost constant during the compression which can be explained by the existence of π-π interactions in TPN molecules. Additionally, the pressure-induced structural changes of TPN on the Fermi resonance between the C ≡ N out-of-plane vibration mode and the C - CN out-of-plane vibration mode have been analyzed.

  18. Picosecond High Pressure Gas Switch experiment

    Energy Technology Data Exchange (ETDEWEB)

    Cravey, W.R.; Freytag, E.K.; Goerz, D.A.; Poulsen, P.; Pincosy, P.A.

    1993-08-01

    A high Pressure Gas Switch has been developed and tested at LLNL. Risetimes on the order of 200 picoseconds have been observed at 1 kHz prf and 1 atmosphere pressures. Calculations show that switching closure times on the order of tens of picoseconds can be achieved at higher pressures and electric fields. A voltage hold-off of 1 MV/cm has been measured at 10 atmospheres and several MV/cm appears possible with the HPGS. With such high electric field levels, energy storage of tens of Joules in a reasonably sized package is achievable. Initial HPGS performance has been characterized using the WASP pulse generator at LLNL. A detailed description of the switch used for initial testing is given. Switch recovery times of 1-ms have been measured at 1 atmosphere. Data on the switching uniformity, voltage hold-off recovery, and pulse repeatability, is presented. In addition, a physics switch model is described and results are compared with experimental data. Modifications made to the WASP HV pulser in order to drive the HPGS will also be discussed. Recovery times of less than 1 ms were recorded without gas flow in the switch chambers. Low pressure synthetic air was used as the switch dielectric. Longer recovery times were required when it was necessary to over-voltage the switch.

  19. Structures of xenon oxides at high pressures

    Science.gov (United States)

    Worth, Nicholas; Pickard, Chris; Needs, Richard; Dewaele, Agnes; Loubeyre, Paul; Mezouar, Mohamed

    2014-03-01

    For many years, it was believed that noble gases such as xenon were entirely inert. It was only in 1962 that Bartlett first synthesized a compound of xenon. Since then, a number of other xenon compounds, including oxides, have been synthesized. Xenon oxides are unstable under ambient conditions but have been predicted to stabilize under high pressure. Here we present the results of a combined theoretical and experimental study of xenon oxides at pressures of 80-100 GPa. We have synthesized new xenon oxides at these pressures and they have been characterized with X-ray diffraction and Raman spectroscopy. Calculations were performed with a density-functional theory framework. We have used the ab-initio random structure searching (AIRSS) method together with a data-mining technique to determine the stable compounds in the xenon-oxygen system in this pressure range. We have calculated structural and optical properties of these phases, and a good match between theoretical and experimental results has been obtained. Funding for computational research provided by the engineering and physical sciences research council (EPSRC; UK). Computing resources provided by Cambridge HPC and HECToR. X-ray diffraction experiments performed at ESRF.

  20. Engineering Model of High Pressure Moist Air

    Directory of Open Access Journals (Sweden)

    Hyhlík Tomáš

    2017-01-01

    Full Text Available The article deals with the moist air equation of state. There are equations of state discussed in the article, i.e. the model of an ideal mixture of ideal gases, the model of an ideal mixture of real gases and the model based on the virial equation of state. The evaluation of sound speed based on the ideal mixture concept is mentioned. The sound speed calculated by the model of an ideal mixture of ideal gases is compared with the sound speed calculated by using the model based on the concept of an ideal mixture of real gases. The comparison of enthalpy end entropy based on the model of an ideal mixture of ideal gases and the model of an ideal mixture of real gases is performed. It is shown that the model of an ideal mixture of real gases deviates from the model of an ideal mixture of ideal gases only in the case of high pressure. An impossibility of the definition of partial pressure in the mixture of real gases is discussed, where the virial equation of state is used.

  1. Diagnostics of a High Pressure Helium Microplasma

    Science.gov (United States)

    Wang, Qiang; Koleva, Ivanka; Economou, Demetre; Donnelly, Vincent

    2004-09-01

    Gas and plasma diagnostics were performed in a slot-type DC microplasma (200 microns gap) discharge at high pressures. The gas temperature in a helium discharge was estimated by adding small quantities of nitrogen (excimer. At 250 Torr pressure and 200 mA/cm2 current density, the gas temperature was Tg = 350 +/- 25 K. The measured gas temperature was almost independent (to within experimental uncertainty) of pressure (in the range of 150 Torr - 600 Torr), and current density (in the range of 100 mA/cm2 - 400 mA/cm2). These measurements were consistent with a simple heat transfer model. Spatially resolved measurements of electron temperature were also performed using trace rare gas optical emission actinometry (TRG-OES). These measurements are greatly complicated by collisional quenching at the high operating pressures. Electron density and electron temperature profiles was deduced by comparing emission intensities from the Paschen 2px (x = 1-10) manifold of Ne, Ar, Kr and Xe trace gases. Results suggested that the electron temperature peaks in the cathode sheath region, while the plasma density peaks away from the cathode sheath. A self-consistent fluid model of a DC helium microdischarge was in agreement with the experimental data. The model was used to study the dependence of discharge characteristics on operating conditions (pressure, gap spacing, current density, etc.).

  2. Stable magnesium peroxide at high pressure.

    Science.gov (United States)

    Lobanov, Sergey S; Zhu, Qiang; Holtgrewe, Nicholas; Prescher, Clemens; Prakapenka, Vitali B; Oganov, Artem R; Goncharov, Alexander F

    2015-09-01

    Rocky planets are thought to comprise compounds of Mg and O as these are among the most abundant elements, but knowledge of their stable phases may be incomplete. MgO is known to be remarkably stable to very high pressure and chemically inert under reduced condition of the Earth's lower mantle. However, in exoplanets oxygen may be a more abundant constituent. Here, using synchrotron x-ray diffraction in laser-heated diamond anvil cells, we show that MgO and oxygen react at pressures above 96 GPa and T = 2150 K with the formation of I4/mcm MgO2. Raman spectroscopy detects the presence of a peroxide ion (O2(2-)) in the synthesized material as well as in the recovered specimen. Likewise, energy-dispersive x-ray spectroscopy confirms that the recovered sample has higher oxygen content than pure MgO. Our finding suggests that MgO2 may be present together or instead of MgO in rocky mantles and rocky planetary cores under highly oxidized conditions.

  3. Stable magnesium peroxide at high pressure

    Science.gov (United States)

    Lobanov, Sergey S.; Zhu, Qiang; Holtgrewe, Nicholas; Prescher, Clemens; Prakapenka, Vitali B.; Oganov, Artem R.; Goncharov, Alexander F.

    2015-09-01

    Rocky planets are thought to comprise compounds of Mg and O as these are among the most abundant elements, but knowledge of their stable phases may be incomplete. MgO is known to be remarkably stable to very high pressure and chemically inert under reduced condition of the Earth’s lower mantle. However, in exoplanets oxygen may be a more abundant constituent. Here, using synchrotron x-ray diffraction in laser-heated diamond anvil cells, we show that MgO and oxygen react at pressures above 96 GPa and T = 2150 K with the formation of I4/mcm MgO2. Raman spectroscopy detects the presence of a peroxide ion (O22-) in the synthesized material as well as in the recovered specimen. Likewise, energy-dispersive x-ray spectroscopy confirms that the recovered sample has higher oxygen content than pure MgO. Our finding suggests that MgO2 may be present together or instead of MgO in rocky mantles and rocky planetary cores under highly oxidized conditions.

  4. Spectroscopy of high pressure cesium discharge

    Science.gov (United States)

    Pichler, Goran; Pichler, Marin

    2008-05-01

    Near UV, visible and NIR spectrum of Cs lamp has been studied in many experimental situations. We concentrate on the spectral region around resonance lines where numerous satellite bands appear. We followed the appearance of these satellite bands after the ignition. They first appear in emission, and then in absorption, due to the steady increase of cesium atom density. The origin of the satellite bands have been described ootnotetextD. Veza, R. Beuc, S. Milosevi' c and G. Pichler, Eur. Phys. J. D, 2, 45 (1998)^,ootnotetextR. Beuc, H. Skenderovi' c, T. Ban, D. Veza, G. Pichler, W. Meyer, Eur. Phys. J.D 15, 209 (2001). We observed the satellite band intensity behavior in several different burners filled with cesium and xenon. In one burner made out of crystalline sapphire we observed interesting spatial distribution of entire visible spectrum, during evolution in time after the ignition. The intensity behavior of satellite bands in the near-infrared spectral region will be used in further development of the white light source with pulsed cesium high-pressure discharge.

  5. High-pressure structures of yttrium hydrides

    Science.gov (United States)

    Liu, Lu-Lu; Sun, Hui-Juan; Wang, C. Z.; Lu, Wen-Cai

    2017-08-01

    In this work, the crystal structures of YH3 and YH4 at high pressure (100-250 GPa) have been explored using a genetic algorithm combined with first-principles calculations. New structures of YH3 with space group symmetries of P21/m and I4/mmm were predicted. The electronic structures and the phonon dispersion properties of various YH3 and YH4 structures at different temperatures and pressures were investigated. Among YH3 phases, the P21/m structure of YH3 was found to have a relatively high superconducting transformation temperature T c of 19 K at 120 GPa, which is reduced to 9 K at 200 GPa. Other YH3 structures have much lower T cs. Compared with YH3, the T c of the YH4 compound is much higher, i.e. 94 K at 120 GPa and 55 K at 200 GPa.

  6. Numerical simulation of high pressure water jet impacting concrete

    Science.gov (United States)

    Liu, Jialiang; Wang, Mengjin; Zhang, Di

    2017-08-01

    High pressure water jet technology is an unconventional concrete crushing technology. In order to reveal the mechanism of high pressure water jet impacting concrete, it built a three-dimensional numerical model of high pressure water jet impacting concrete based on fluid mechanics and damage mechanics. And the numerical model was verified by theoretical analysis and experiments. Based on this model, it studied the stress characteristics in concrete under high pressure water jet impacting at different time, and quantified the damage evolution rules in concrete along the water jet radial direction. The results can provide theoretical basis and guidance for the high pressure water jet crushing concrete technology.

  7. Recent progress in high-pressure studies on organic conductors

    Directory of Open Access Journals (Sweden)

    Syuma Yasuzuka and Keizo Murata

    2009-01-01

    Full Text Available Recent high-pressure studies of organic conductors and superconductors are reviewed. The discovery of the highest Tc superconductivity among organics under high pressure has triggered the further progress of the high-pressure research. Owing to this finding, various organic conductors with the strong electron correlation were investigated under high pressures. This review includes the pressure techniques using the cubic anvil apparatus, as well as high-pressure studies of the organic conductors up to 10 GPa showing extraordinary temperature and pressure dependent transport phenomena.

  8. Molecular dynamics study of the effect of calcium ions on the monolayer of SDC and SDSn surfactants at the vapor/liquid interface.

    Science.gov (United States)

    Yan, Hui; Guo, Xin-Li; Yuan, Shi-Ling; Liu, Cheng-Bu

    2011-05-17

    The effect of Ca(2+) ions on the hydration shell of sodium dodecyl carboxylate (SDC) and sodium dodecyl sulfonate (SDSn) monolayer at vapor/liquid interfaces was studied using molecular dynamics simulations. For each surfactant, two different surface concentrations were used to perform the simulations, and the aggregation morphologies and structural details have been reported. The results showed that the aggregation structures relate to both the surface coverage and the calcium ions. The divalent ions can screen the interaction between the polar head and Na(+) ions. Thus, Ca(2+) ions locate near the vapor/liquid interface to bind to the headgroup, making the aggregations much more compact via the salt bridge. The potential of mean force (PMF) between Ca(2+) and the headgroups shows that the interaction is decided by a stabilizing solvent-separated minimum in the PMF. To bind to the headgroup, Ca(2+) should overcome the energy barrier. Among contributions to the PMF, the major repulsive interaction was due to the rearrangement of the hydration shell after the calcium ions entered into the hydration shell of the headgroup. The PMFs between the headgroup and Ca(2+) in the SDSn systems showed higher energy barriers than those in the SDC systems. This result indicated that SDSn binds the divalent ions with more difficulty compared with SDC, so the ions have a strong effect on the hydration shell of SDC. That is why sulfonate surfactants have better efficiency in salt solutions with Ca(2+) ions for enhanced oil recovery.

  9. Molecular Simulations of the Vapor-Liquid Phase Interfaces of Pure Water Modeled with the SPC/E and the TIP4P/2005 Molecular Models

    Science.gov (United States)

    Vinš, Václav; Celný, David; Planková, Barbora; Němec, Tomáš; Duška, Michal; Hrubý, Jan

    2016-03-01

    In our previous study [Planková et al., EPJWeb. Conf. 92, 02071 (2015)], several molecular simulations of vapor-liquid phase interfaces for pure water were performed using the DL_POLY Classic software. The TIP4P/2005 molecular model was successfully used for the modeling of the density profile and the thickness of phase interfaces together with the temperature dependence of the surface tension. In the current study, the extended simple point charge (SPC/E) model for water was employed for the investigation of vapor-liquid phase interfaces over a wide temperature range from 250 K to 600 K. The TIP4P/2005 model was also used with the temperature step of 25 K to obtain more consistent data compared to our previous study. Results of the new simulations are in a good agreement with most of the literature data. TIP4P/2005 provides better results for the saturated liquid density with its maximum close to 275 K, while SPC/E predicts slightly better saturated vapor density. Both models give qualitatively correct representation for the surface tension of water. The maximum absolute deviation from the IAPWS standard for the surface tension of ordinary water is 10.4 mN · m-1 and 4.1 mN · m-1 over the temperature range from 275 K to 600 K in case of SPC/E and TIP4P/2005, respectively.

  10. Modeling the Thermodynamics of Mixed Organic-Inorganic Aerosols to Predict Water Activities and Phase Equilibria

    Science.gov (United States)

    Zuend, A.; Marcolli, C.; Luo, B.; Peter, T.

    2008-12-01

    Tropospheric aerosol particles contain mixtures of inorganic salts, acids, water, and a large variety of organic compounds. Interactions between these substances in liquid mixtures lead to discrepancies from ideal thermodynamic behavior. While the thermodynamics of aqueous inorganic systems at atmospheric temperatures are well established, little is known about the physicochemistry of mixed organic-inorganic particles. Salting-out and salting-in effects result from organic-inorganic interactions and are used to improve industrial separation processes. In the atmosphere, they may influence the aerosol phases. Liquid-liquid phase separations into a mainly polar (aqueous) and a less polar organic phase may considerably influence the gas/particle partitioning of semi-volatile substances compared to a single phase estimation. Moreover, the phases present in the aerosol define the reaction medium for heterogeneous and multiphase chemistry occurring in aerosol particles. A correct description of these phases is needed when gas- or cloud-phase reaction schemes are adapted to aerosols. Non-ideal thermodynamic behavior in mixtures is usually described by an expression for the excess Gibbs energy. We present the group-contribution model AIOMFAC (Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients), which explicitly accounts for molecular interactions between solution constituents, both organic and inorganic, to calculate activities, chemical potentials and the total Gibbs energy of mixed systems. This model allows to compute vapor-liquid (VLE), liquid-liquid (LLE) and solid-liquid (SLE) equilibria within one framework. Focusing on atmospheric applications we considered eight different cations, five anions and a wide range of alcohols/polyols as organic compounds. With AIOMFAC, the activities of the components within an aqueous electrolyte solution are very well represented up to high ionic strength. We show that the semiempirical middle

  11. Determination of phase equilibria in confined systems by open pore cell Monte Carlo method.

    Science.gov (United States)

    Miyahara, Minoru T; Tanaka, Hideki

    2013-02-28

    We present a modification of the molecular dynamics simulation method with a unit pore cell with imaginary gas phase [M. Miyahara, T. Yoshioka, and M. Okazaki, J. Chem. Phys. 106, 8124 (1997)] designed for determination of phase equilibria in nanopores. This new method is based on a Monte Carlo technique and it combines the pore cell, opened to the imaginary gas phase (open pore cell), with a gas cell to measure the equilibrium chemical potential of the confined system. The most striking feature of our new method is that the confined system is steadily led to a thermodynamically stable state by forming concave menisci in the open pore cell. This feature of the open pore cell makes it possible to obtain the equilibrium chemical potential with only a single simulation run, unlike existing simulation methods, which need a number of additional runs. We apply the method to evaluate the equilibrium chemical potentials of confined nitrogen in carbon slit pores and silica cylindrical pores at 77 K, and show that the results are in good agreement with those obtained by two conventional thermodynamic integration methods. Moreover, we also show that the proposed method can be particularly useful for determining vapor-liquid and vapor-solid coexistence curves and the triple point of the confined system.

  12. Pressure Dome for High-Pressure Electrolyzer

    Science.gov (United States)

    Norman, Timothy; Schmitt, Edwin

    2012-01-01

    A high-strength, low-weight pressure vessel dome was designed specifically to house a high-pressure [2,000 psi (approx. = 13.8 MPa)] electrolyzer. In operation, the dome is filled with an inert gas pressurized to roughly 100 psi (approx. = 690 kPa) above the high, balanced pressure product oxygen and hydrogen gas streams. The inert gas acts to reduce the clamping load on electrolyzer stack tie bolts since the dome pressure acting axially inward helps offset the outward axial forces from the stack gas pressure. Likewise, radial and circumferential stresses on electrolyzer frames are minimized. Because the dome is operated at a higher pressure than the electrolyzer product gas, any external electrolyzer leak prevents oxygen or hydrogen from leaking into the dome. Instead the affected stack gas stream pressure rises detectably, thereby enabling a system shutdown. All electrical and fluid connections to the stack are made inside the pressure dome and require special plumbing and electrical dome interfaces for this to be accomplished. Further benefits of the dome are that it can act as a containment shield in the unlikely event of a catastrophic failure. Studies indicate that, for a given active area (and hence, cell ID), frame outside diameter must become ever larger to support stresses at higher operating pressures. This can lead to a large footprint and increased costs associated with thicker and/or larger diameter end-plates, tie-rods, and the frames themselves. One solution is to employ rings that fit snugly around the frame. This complicates stack assembly and is sometimes difficult to achieve in practice, as its success is strongly dependent on frame and ring tolerances, gas pressure, and operating temperature. A pressure dome permits an otherwise low-pressure stack to operate at higher pressures without growing the electrolyzer hardware. The pressure dome consists of two machined segments. An O-ring is placed in an O-ring groove in the flange of the bottom

  13. Cobalt ferrite nanoparticles under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Saccone, F. D.; Ferrari, S.; Grinblat, F.; Bilovol, V. [Instituto de Tecnologías y Ciencias de la Ingeniería, “Ing. H. Fernández Long,” Av. Paseo Colón 850 (1063), Buenos Aires (Argentina); Errandonea, D., E-mail: daniel.errandonea@uv.es [Departamento de Fisica Aplicada, Institut Universitari de Ciència dels Materials, Universitat de Valencia, c/ Doctor Moliner 50, E-46100 Burjassot, Valencia (Spain); Agouram, S. [Departamento de Física Aplicada y Electromagnetismo, Universitat de València, 46100 Burjassot, Valencia (Spain)

    2015-08-21

    We report by the first time a high pressure X-ray diffraction and Raman spectroscopy study of cobalt ferrite (CoFe{sub 2}O{sub 4}) nanoparticles carried out at room temperature up to 17 GPa. In contrast with previous studies of nanoparticles, which proposed the transition pressure to be reduced from 20–27 GPa to 7.5–12.5 GPa (depending on particle size), we found that cobalt ferrite nanoparticles remain in the spinel structure up to the highest pressure covered by our experiments. In addition, we report the pressure dependence of the unit-cell parameter and Raman modes of the studied sample. We found that under quasi-hydrostatic conditions, the bulk modulus of the nanoparticles (B{sub 0} = 204 GPa) is considerably larger than the value previously reported for bulk CoFe{sub 2}O{sub 4} (B{sub 0} = 172 GPa). In addition, when the pressure medium becomes non-hydrostatic and deviatoric stresses affect the experiments, there is a noticeable decrease of the compressibility of the studied sample (B{sub 0} = 284 GPa). After decompression, the cobalt ferrite lattice parameter does not revert to its initial value, evidencing a unit cell contraction after pressure was removed. Finally, Raman spectroscopy provides information on the pressure dependence of all Raman-active modes and evidences that cation inversion is enhanced by pressure under non-hydrostatic conditions, being this effect not fully reversible.

  14. Phase Equilibria of Stored Chemical Energy Reactants.

    Science.gov (United States)

    1984-07-25

    The reaction of lithium aluminum alloy with water at high temperature is considered in terms of phase equilibria in the system Li-A1-0-H. A...thermodynamic analysis of the system reveals the potential importance of lithium hydride as a reaction product. Major needs for experimental phase equilibria data

  15. Inefficiency of Nash Equilibria. I

    Science.gov (United States)

    1982-03-12

    continuously for U’ near csEA a’ This also shows that for il close to , D6?’)(X) fl (IW’, f ) - * for a a hence we may assume U0 open.all * 6 A A Furthermore...34 Journal of Economic Theory 22 (1980), 363-376. 14] P. Dubey, A. as-Colell and M. Shubik, "Efficiency Properties of Strategic Market Games: An...Axiomatic Approach," Journal of Economic Theory 22 (1980), 339-362. [5] P. Dubey and J. D. Rogsvski, "Inefficiency of Nash Equilibria: II," forthcoming

  16. Motion Control along Relative Equilibria

    DEFF Research Database (Denmark)

    Nordkvist, Nikolaj

    2008-01-01

    The subject of this thesis is control of mechanical systems as they evolve along the steady motions called relative equilibria. These trajectories are of interest in theory and applications and have the characterizing property that the system's body-fixed velocity is constant. For example, constant...... on a Lie group is locally controllable along a relative equilibrium. These conditions subsume the well-known local controllability conditions for equilibrium points. Second, for systems that have fewer controls than degrees of freedom, we present a novel algorithm to control simple mechanical control...

  17. Phase equilibrium data and thermodynamic modeling of the system (CO{sub 2} + biodiesel + methanol) at high pressures

    Energy Technology Data Exchange (ETDEWEB)

    Pinto, Leandro F.; Segalen da Silva, Diogo Italo [Department of Chemical Engineering, Federal University of Parana, CEP 81531-990, Curitiba, PR (Brazil); Rosa da Silva, Fabiano; Ramos, Luiz P. [Department of Chemistry, Federal University of Parana, CEP 81531-990, Curitiba, PR (Brazil); Ndiaye, Papa M. [Department of Chemical Engineering, Federal University of Parana, CEP 81531-990, Curitiba, PR (Brazil); Corazza, Marcos L., E-mail: corazza@ufpr.br [Department of Chemical Engineering, Federal University of Parana, CEP 81531-990, Curitiba, PR (Brazil)

    2012-01-15

    Highlights: > We measured phase behavior for the system involving {l_brace}CO{sub 2} + biodiesel + methanol{r_brace}. > The saturation pressures were obtained using a variable-volume view cell. > The experimental data were modeled using PR-vdW2 and PR-WS equations of state. - Abstract: The main objective of this work was to investigate the high pressure phase behavior of the binary systems {l_brace}CO{sub 2}(1) + methanol(2){r_brace} and {l_brace}CO{sub 2}(1) + soybean methyl esters (biodiesel)(2){r_brace} and the ternary system {l_brace}CO{sub 2}(1) + biodiesel(2) + methanol(3){r_brace} were determined. Biodiesel was produced from soybean oil, purified, characterized and used in this work. The static synthetic method, using a variable-volume view cell, was employed to obtain the experimental data in the temperature range of (303.15 to 343.15) K and pressures up to 21 MPa. The mole fractions of carbon dioxide were varied according to the systems as follows: (0.2383 to 0.8666) for the binary system {l_brace}CO{sub 2}(1) + methanol(2){r_brace}; (0.4201 to 0.9931) for the binary system {l_brace}CO{sub 2}(1) + biodiesel(2){r_brace}; (0.4864 to 0.9767) for the ternary system {l_brace}CO{sub 2}(1) + biodiesel(2) + methanol(3){r_brace} with a biodiesel to methanol molar ratio of (1:3); and (0.3732 to 0.9630) for the system {l_brace}CO{sub 2} + biodiesel + methanol{r_brace} with a biodiesel to methanol molar ratio of (8:1). For these systems, (vapor + liquid), (liquid + liquid), (vapor + liquid + liquid) transitions were observed. The phase equilibrium data obtained for the systems were modeled using the Peng-Robinson equation of state with the classical van der Waals (PR-vdW2) and Wong-Sandler (PR-WS) mixing rules. Both thermodynamic models were able to satisfactorily correlate the phase behavior of the systems investigated and the PR-WS presented the best performance.

  18. Existence of Multiagent Equilibria with Limited Agents

    CERN Document Server

    Bowling, M; 10.1613/jair.1332

    2011-01-01

    Multiagent learning is a necessary yet challenging problem as multiagent systems become more prevalent and environments become more dynamic. Much of the groundbreaking work in this area draws on notable results from game theory, in particular, the concept of Nash equilibria. Learners that directly learn an equilibrium obviously rely on their existence. Learners that instead seek to play optimally with respect to the other players also depend upon equilibria since equilibria are fixed points for learning. From another perspective, agents with limitations are real and common. These may be undesired physical limitations as well as self-imposed rational limitations, such as abstraction and approximation techniques, used to make learning tractable. This article explores the interactions of these two important concepts: equilibria and limitations in learning. We introduce the question of whether equilibria continue to exist when agents have limitations. We look at the general effects limitations can have on agent b...

  19. Vapor-Liquid Equilibrium in the Mixture 1,1,1-Trichloroethane C2H3Cl3 + C6H10O Cyclohexanone (EVLM1111, LB5638_E)

    Science.gov (United States)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'vapor-Liquid Equilibrium in the Mixture 1,1,1-Trichloroethane C2H3Cl3 + C6H10O Cyclohexanone (EVLM1111, LB5638_E)' providing data from direct measurement of pressure at variable mole fraction in liquid phase and constant temperature.

  20. MHD equilibria with diamagnetic effects

    Science.gov (United States)

    Tessarotto, M.; Zorat, R.; Johnson, J. L.; White, R. B.

    1997-11-01

    An outstanding issue in magnetic confinement is the establishment of MHD equilibria with enhanced flow shear profiles for which turbulence (and transport) may be locally effectively suppressed or at least substantially reduced with respect to standard weak turbulence models. Strong flows develop in the presence of equilibrium E× B-drifts produced by a strong radial electric field, as well as due to diamagnetic contributions produced by steep equilibrium radial profiles of number density, temperature and the flow velocity itself. In the framework of a kinetic description, this generally requires the construction of guiding-center variables correct to second order in the relevant expansion parameter. For this purpose, the Lagrangian approach developed recently by Tessarotto et al. [1] is adopted. In this paper the conditions of existence of such equilibria are analyzed and their basic physical properties are investigated in detail. 1 - M. Pozzo, M. Tessarotto and R. Zorat, in Theory of fusion Plasmas, E.Sindoni et al. eds. (Societá Italiana di Fisica, Editrice Compositori, Bologna, 1996), p.295.

  1. Nanocomposite Thermolectric Materials by High Pressure Powder Consolidation Manufacturing Project

    Data.gov (United States)

    National Aeronautics and Space Administration — In response to NASA's need to develop advanced nanostructured thermolectric materials, UTRON is proposing an innovative high pressure powder consolidation...

  2. Functional Sub-states by High-pressure Macromolecular Crystallography.

    Science.gov (United States)

    Dhaussy, Anne-Claire; Girard, Eric

    2015-01-01

    At the molecular level, high-pressure perturbation is of particular interest for biological studies as it allows trapping conformational substates. Moreover, within the context of high-pressure adaptation of deep-sea organisms, it allows to decipher the molecular determinants of piezophily. To provide an accurate description of structural changes produced by pressure in a macromolecular system, developments have been made to adapt macromolecular crystallography to high-pressure studies. The present chapter is an overview of results obtained so far using high-pressure macromolecular techniques, from nucleic acids to virus capsid through monomeric as well as multimeric proteins.

  3. Nanocomposite Thermolectric Materials by High Pressure Powder Consolidation Manufacturing Project

    Data.gov (United States)

    National Aeronautics and Space Administration — In response to NASA's need to develop advanced nanostructured thermolectric materials, UTRON is proposing an innovative high pressure powder consolidation...

  4. Probing Hydrogen Diffusion under High Pressure

    Science.gov (United States)

    Bove, L. E.; Klotz, S.; Strassle, T.; Saitta, M.

    2012-12-01

    volume HP press can be now warmed up to 600K and the peculiar geometry of the gasket assure an excellent signal to background ratio. This new device has been recently settled up on neutron scattering facilities (PSI, ILL), successfully showing that very high quality data can be obtained on liquid water, and more generally on hydrogenated liquids dynamics under high pressure. Some new exciting results on the diffusion mechanism in hot dense water will be presented [9]. Possible future implementation of the device to reach the 20GPa and 1000K conditions will be also discussed. References [1] C. Cavazzoni et al., Science 283, 44 (1999) ; T. Guillot, Science 286 (1999), 72 . 77. [2] Some of the most active groups in this field are the Geophysical Laboratory (USA), Lawrence Livermore National Laboratory (USA), CEA/DAM (France) and the Bayerisches Geoinstitut (Allemagne). [3] Klotz S et al, Phys. Rev. Lett. 96 149602, 2006. [4] Nelmes R J Nature Phys. 2 414, 2006. [5] S. Klotz, L. Bove et al., Nature Mat. 8, 405 (2009). [6] L.E. Bove et al., Phys. Rev. Lett., 106 (2011) . [7] L. E. Bove et al., Phys. Appl. Lett., in preparation (2012). [8] A. Cunsolo et al., Journal of Chem. Phys. 124, 084503 (2006). [9] L.E. Bove et al., Phys. Rev. Lett., submitted (2012) .

  5. Vapor-liquid equilibrium and polarization behavior of the GCP water model: Gaussian charge-on-spring versus dipole self-consistent field approaches to induced polarization.

    Science.gov (United States)

    Chialvo, Ariel A; Moucka, Filip; Vlcek, Lukas; Nezbeda, Ivo

    2015-04-16

    We developed the Gaussian charge-on-spring (GCOS) version of the original self-consistent field implementation of the Gaussian Charge Polarizable water model and test its accuracy to represent the polarization behavior of the original model involving smeared charges and induced dipole moments. For that purpose we adapted the recently proposed multiple-particle-move (MPM) within the Gibbs and isochoric-isothermal ensembles Monte Carlo methods for the efficient simulation of polarizable fluids. We assessed the accuracy of the GCOS representation by a direct comparison of the resulting vapor-liquid phase envelope, microstructure, and relevant microscopic descriptors of water polarization along the orthobaric curve against the corresponding quantities from the actual GCP water model.

  6. (Vapor + liquid) equilibrium data for (carbon dioxide + 1,1-difluoroethane) system at temperatures from (258 to 343) K and pressures up to about 8 MPa

    Energy Technology Data Exchange (ETDEWEB)

    Madani, Hakim [Laboratoire de l' Ingenierie des Procedes d' Environnement, Universite Mentouri Constantine (Algeria); Valtz, Alain; Coquelet, Christophe [Centre Energetique et Procedes (CEP-TEP), Mines Paris-ParisTech, CNRS FRE 2861, 35 Rue Saint Honore, 77305 Fontainebleau (France); Meniai, Abdeslam Hassen [Laboratoire de l' Ingenierie des Procedes d' Environnement, Universite Mentouri Constantine (Algeria); Richon, Dominique [Centre Energetique et Procedes (CEP-TEP), Mines Paris-ParisTech, CNRS FRE 2861, 35 Rue Saint Honore, 77305 Fontainebleau (France)], E-mail: richon@ensmp.fr

    2008-10-15

    Accurate thermo-physical data are of utmost interest for the development of new efficient refrigeration systems. Carbon dioxide (R744) and 1,1-difluoroethane (R152a) are addressed here. Isothermal (vapor + liquid) equilibrium data are reported herein for (R744 + R152a) binary system in the (258-343) K temperature range and in the (0.14 to 7.65) MPa pressure range. A reliable 'static-analytic' method taking advantage of two online ROLSI{sup TM} micro capillary samplers is used for all thermodynamic measurements. The data are correlated using our in-house ThermoSoft thermodynamic model using the Peng-Robinson equation of state, the Mathias-Copeman alpha function, the Wong-Sandler mixing rules, and the NRTL model.

  7. Equation of state modeling of the phase equilibria of ionic liquid mixtures at low and high pressure.

    Science.gov (United States)

    Karakatsani, Eirini K; Economou, Ioannis G; Kroon, Maaike C; Bermejo, Maria D; Peters, Cor J; Witkamp, Geert-Jan

    2008-10-28

    Accurate design of processes based on ionic liquids (ILs) requires knowledge of the phase behavior of the systems involved. In this work, the truncated perturbed chain polar statistical associating fluid theory (tPC-PSAFT) is used to correlate the phase behavior of binary and ternary IL mixtures. Both non-polar and polar solvents are examined, while methyl imidazolium ILs are used in all cases. tPC-PSAFT accounts explicitly for weak dispersion interactions, highly directive polar interactions between permanent dipolar and quadrupolar molecules and association between hydrogen bonding molecules. For mixtures of non-polar solvents, tPC-PSAFT predicts accurately the binary mixture data. For the case of polar solvents, a binary interaction parameter is fitted to the experimental data and the agreement between experiment and correlation is very good in all cases.

  8. High pressurized CO2 release CFD calculations from onshore pipeline leakages

    Science.gov (United States)

    Herzog, Nicoleta; Gorenz, Paul; Egbers, Christoph

    2013-04-01

    Emissions from high pressurized pipelines can be determined on the basis of hydrodynamical and thermophysical calculations of the escaped fluid. If a rupture occurs when CO2 is onshore transported in liquid form there will be initially a large pressure drop in the pipeline, the pressure will fall until the liquid becomes a mixture of saturated vapor/liquid. In the vicinity of the rupture, liquid CO2 will escape and immediately vaporize and expand, some of the liquid will desublimate into dry ice, which will precipitate onto the ground [1, 2]. The period of time taken for a large amount of carbon dioxide to be discharged would be short. Initially CO2 will escape by pushing the overlying soil upwards at an explosion-like speed. After the pressure in the pipe fell the flow profile of the escaping gas will almost be as described for gaseous material transport. The expansion of carbon dioxide will occur at sonic speed and will continue to do so until the pressure ratio between the CO2 and the ambient air is lower than about 1.9 [3]. As a result of the expansion also the temperature of the escaping gas will fall drastically and a cloud of cold gas will form which is then dispersed and slowly mixed with ambient air. The rate of emptying the pipeline is controlled by the pipe cross-section area and the speed of the escaping gas, or by the pressure difference between the pipeline and the atmosphere. Therefore the mass flow will be largest immediately after the accident with an exponential decay in time. In this study a two-phase model is applied to a high pressurized pipeline through which liquid carbon dioxide flows. A leakage is considered to be at different positions along the pipeline and the release pressure is calculated over several parameter ranges. It is also intended to characterize from hydrodynamical point of view the dispersion of released CO2 in the ambient medium by means of CFD simulations which includes multiphase flow treatment. For that a turbulent two

  9. On the topological stability of magnetostatic equilibria

    Science.gov (United States)

    Tsinganos, K. C.; Rosner, R.; Distler, J.

    1984-01-01

    The topological stability of MHD equilibria is investigated by exploring the formal analogy, in the ideal MHD limit, between the topology of magnetic lines of force in coordinate space and the topology of integral surfaces of one- and two-dimensional Hamiltonian systems in phase space. It is demonstrated that in an astrophysical setting, symmetric magnetostatic equilibria satisfying the ideal MHD equations are exceptional. The principal result of the study is that previous infinitesimal perturbation theory calculations can be generalized to include finite-amplitude and symmetry-breaking effects. The effect of the ergodicity of perturbed symmetric equilibria on heat dispersal in magnetically dominated plasmas is discussed.

  10. Equilibria in Dynamic Selfish Routing

    Science.gov (United States)

    Anshelevich, Elliot; Ukkusuri, Satish

    In both transportation and communication networks we are faced with “selfish flows”, where every agent sending flow over the network desires to get it to its destination as soon as possible. Such flows have been well studied in time-invariant networks in the last few years. A key observation that must be taken into account in defining and studying selfish flow, however, is that a flow can take a non-negligible amount of time to travel across the network from the source to destination, and that network states like traffic load and congestion can vary during this period. Such flows are called dynamic flows (a.k.a. flows over time). This variation in network state as the flow progresses through the network results in the fundamentally different and significantly more complex nature of dynamic flow equilibria, as compared to those defined in static network settings.

  11. Inefficient equilibria in transition economy

    Directory of Open Access Journals (Sweden)

    Sergei Guriev

    1999-01-01

    Full Text Available The paper studies a general equilibrium in an economy where all market participants face a bid-ask spread. The spread may be caused by indirect business taxes, middlemen rent-seeking, delays in payments or liquidity constraints or price uncertainty. Wherever it comes from the spread causes inefficiency of the market equilibrium. We discuss some institutions that can decrease the inefficiency. One is second currency (barter exchange in the inter-firm transactions. It is shown that the general equilibrium in an economy with second currency is effective though is still different from Arrow–Debreu equilibrium. Another solution can be introduction of mutual trade credit. In the economy with trade credit there are multiple equilibria that are more efficient than original bid-ask spread but still not as efficient as Arrow–Debreu one, too. The implications for firms' integration and applicability to Russian economy are discussed.

  12. Simple high-pressure cell for neutron scattering

    Science.gov (United States)

    Bao, Wei; Broholm, C.; Trevino, S. F.

    1995-02-01

    A high-pressure cell, capable of 8 kbar, is developed for neutron scattering. It can be used with ILL type orange cryostats to obtain a temperature as low as 1.5 K. The simple seal design described here can easily be adopted to other high-pressure applications.

  13. High-pressure processing for preservation of blood products

    NARCIS (Netherlands)

    Matser, A.M.; Ven, van der C.; Gouwerok, C.W.N.; Korte, de D.

    2005-01-01

    The possibilities of high pressure as a preservation method for human blood products were evaluated by examining the functional properties of blood fractions, after high-pressure processing at conditions which potentially inactivate micro-organisms and viruses. Blood platelets, red blood cells and

  14. 76 FR 38697 - High Pressure Steel Cylinders From China

    Science.gov (United States)

    2011-07-01

    ..., 2011 (76 FR 28807). The conference was held in Washington, DC, on June 1, 2011, and all persons who... COMMISSION High Pressure Steel Cylinders From China Determinations On the basis of the record \\1\\ developed... injured by reason of imports from China of high pressure steel cylinders, provided for in subheading...

  15. 77 FR 37712 - High Pressure Steel Cylinders From China

    Science.gov (United States)

    2012-06-22

    ... Commission, Washington, DC, and by publishing the notice in the Federal Register on January 23, 2012 (77 FR... COMMISSION High Pressure Steel Cylinders From China Determinations On the basis of the record \\1\\ developed... imports of high pressure steel cylinders from China, provided for in subheading 7311.00.00 of...

  16. High Pressure Cryocooling of Protein Crystals: The Enigma of Water

    Science.gov (United States)

    Gruner, Sol M.

    2010-03-01

    A novel high-pressure cryocooling technique for preparation biological samples for x-ray analysis is described. The method, high-pressure cryocooling, involves cooling samples to cryogenic temperatures (e.g., 100 K) in high-pressure Helium gas (up to 200 MPa). It bears both similarities and differences to high-pressure cooling methods that have been used to prepare samples for electron microscopy, and has been especially useful for cryocooling of macromolecular crystals for x-ray diffraction. Examples will be given where the method has been effective in providing high quality crystallographic data for difficult samples, such as cases where ligands needed to be stabilized in binding sites to be visualized, or where very high resolution data were required. The talk concludes with a discussion of data obtained by high-pressure cryocooling that pertains to two of the most important problems in modern science: the enigma of water and how water affects the activity of proteins.

  17. High-Pressure Oxygen Generation for Outpost EVA Study

    Science.gov (United States)

    Jeng, Frank F.; Conger, Bruce; Ewert, Michael K.; Anderson, Molly S.

    2009-01-01

    The amount of oxygen consumption for crew extravehicular activity (EVA) in future lunar exploration missions will be significant. Eight technologies to provide high pressure EVA O2 were investigated. They are: high pressure O2 storage, liquid oxygen (LOX) storage followed by vaporization, scavenging LOX from Lander followed by vaporization, LOX delivery followed by sorption compression, water electrolysis followed by compression, stand-alone high pressure water electrolyzer, Environmental Control and Life Support System (ECLSS) and Power Elements sharing a high pressure water electrolyzer, and ECLSS and In-Situ Resource Utilization (ISRU) Elements sharing a high pressure electrolyzer. A trade analysis was conducted comparing launch mass and equivalent system mass (ESM) of the eight technologies in open and closed ECLSS architectures. Technologies considered appropriate for the two architectures were selected and suggested for development.

  18. High pressure gas vessels for neutron scattering experiments

    CERN Document Server

    Done, R; Evans, B E; Bowden, Z A

    2010-01-01

    The combination of high pressure techniques with neutron scattering proves to be a powerful tool for studying the phase transitions and physical properties of solids in terms of inter-atomic distances. In our report we are going to review a high pressure technique based on a gas medium compression. This technique covers the pressure range up to ~0.7GPa (in special cases 1.4GPa) and typically uses compressed helium gas as the pressure medium. We are going to look briefly at scientific areas where high pressure gas vessels are intensively used in neutron scattering experiments. After that we are going to describe the current situation in high pressure gas technology; specifically looking at materials of construction, designs of seals and pressure vessels and the equipment used for generating high pressure gas.

  19. Braided magnetic fields: equilibria, relaxation and heating

    CERN Document Server

    Pontin, D I; Russell, A J B; Hornig, G

    2015-01-01

    We examine the dynamics of magnetic flux tubes containing non-trivial field line braiding (or linkage), using mathematical and computational modelling. The key results obtained from recent modelling efforts are summarised, in the context of testable predictions for the laboratory. We discuss the existence of braided force-free equilibria, and demonstrate that for a field anchored at perfectly-conducting plates, these equilibria exist and contain current sheets whose thickness scales inversely with the braid complexity - as measured for example by the topological entropy. By contrast, for a periodic domain braided exact equilibria typically do not exist, while approximate equilibria contain thin current sheets. In the presence of resistivity, reconnection is triggered at the current sheets and a turbulent relaxation ensues. We discuss the properties of this relaxation, and in particular the existence of constraints that may mean that the final state is not the linear force-free field predicted by Taylor's hypo...

  20. Symmetry transforms for ideal magnetohydrodynamics equilibria.

    Science.gov (United States)

    Bogoyavlenskij, Oleg I

    2002-11-01

    A method for constructing ideal magnetohydrodynamics (MHD) equilibria is introduced. The method consists of the application of symmetry transforms to any known MHD equilibrium [ O. I. Bogoyavlenskij, Phys. Rev. E. 62, 8616, (2000)]. The transforms break the geometrical symmetries of the field-aligned solutions and produce continuous families of the nonsymmetric MHD equilibria. The method of symmetry transforms also allows to obtain MHD equilibria with current sheets and exact solutions with noncollinear vector fields B and V. A model of the nonsymmetric astrophysical jets outside of their accretion disks is developed. The total magnetic and kinetic energy of the jet is finite in any layer c(1)equilibria that model ball lightning with dynamics of plasma inside the fireball.

  1. Nash equilibria via duality and homological selection

    Indian Academy of Sciences (India)

    Arnab Basu; Samik Basu; Mahan MJ

    2014-11-01

    Given a multifunction from to the -fold symmetric product Sym$_{k}(X)$, we use the Dold–Thom theorem to establish a homological selection theorem. This is used to establish existence of Nash equilibria. Cost functions in problems concerning the existence of Nash equilibria are traditionally multilinear in the mixed strategies. The main aim of this paper is to relax the hypothesis of multilinearity. We use basic intersection theory, Poincaré duality in addition to the Dold–Thom theorem.

  2. Network Connection Games with Disconnected Equilibria

    CERN Document Server

    Brandes, Ulrik; Nick, Bobo

    2008-01-01

    In this paper we extend a popular non-cooperative network creation game (NCG) to allow for disconnected equilibrium networks. There are n players, each is a vertex in a graph, and a strategy is a subset of players to build edges to. For each edge a player must pay a cost, and the utility is a trade-off between edge costs and shortest path lengths to all other players. We extend the model to a penalized game (PCG), for which we reduce the penalty counted towards the utility for a pair of disconnected players to a finite value. Our analysis concentrates on existence, structure, and cost of disconnected regular and strong Nash equilibria. Although the PCG is not a potential game, pure Nash equilibria always and pure strong equilibria very often exist. We provide tight conditions under which disconnected (strong) Nash equilibria can evolve. Components of these equilibria must be (strong) Nash equilibria of a smaller NCG. However, in contrast to the NCG, for almost all parameter values no tree is a stable componen...

  3. High-pressure magic angle spinning nuclear magnetic resonance

    Science.gov (United States)

    Hoyt, David W.; Turcu, Romulus V. F.; Sears, Jesse A.; Rosso, Kevin M.; Burton, Sarah D.; Felmy, Andrew R.; Hu, Jian Zhi

    2011-10-01

    A high-pressure magic angle spinning (MAS) NMR capability, consisting of a reusable high-pressure MAS rotor, a high-pressure rotor loading/reaction chamber for in situ sealing and re-opening of the high-pressure MAS rotor, and a MAS probe with a localized RF coil for background signal suppression, is reported. The unusual technical challenges associated with development of a reusable high-pressure MAS rotor are addressed in part by modifying standard ceramics for the rotor sleeve by abrading the internal surface at both ends of the cylinder. In this way, not only is the advantage of ceramic cylinders for withstanding very high-pressure utilized, but also plastic bushings can be glued tightly in place so that other removable plastic sealing mechanisms/components and O-rings can be mounted to create the desired high-pressure seal. Using this strategy, sealed internal pressures exceeding 150 bars have been achieved and sustained under ambient external pressure with minimal loss of pressure for 72 h. As an application example, in situ13C MAS NMR studies of mineral carbonation reaction intermediates and final products of forsterite (Mg 2SiO 4) reacted with supercritical CO 2 and H 2O at 150 bar and 50 °C are reported, with relevance to geological sequestration of carbon dioxide.

  4. High-pressure magic angle spinning nuclear magnetic resonance

    Energy Technology Data Exchange (ETDEWEB)

    Hoyt, David W.; Turcu, Romulus V. F.; Sears, Jesse A.; Rosso, Kevin M.; Burton, Sarah D.; Felmy, Andrew R.; Hu, Jian Zhi

    2011-10-01

    A high-pressure magic angle spinning (MAS) NMR capability, consisting of a reusable high-pressure MAS rotor, a high-pressure rotor loading/reaction chamber for in situ sealing and re-opening of the high-pressure MAS rotor, and a MAS probe with a localized RF coil for background signal suppression, is reported. The unusual technical challenges associated with development of a reusable high-pressure MAS rotor are addressed in part by modifying standard ceramics for the rotor sleeve by abrading the internal surface at both ends of the cylinder. In this way, not only is the advantage of ceramic cylinders for withstanding very high-pressure utilized, but also plastic bushings can be glued tightly in place so that other removable plastic sealing mechanisms/components and O-rings can be mounted to create the desired high-pressure seal. Using this strategy, sealed internal pressures exceeding 150 bars have been achieved and sustained under ambient external pressure with minimal loss of pressure for 72 h. Finally, as an application example, in situ13C MAS NMR studies of mineral carbonation reaction intermediates and final products of forsterite (Mg2SiO4) reacted with supercritical CO2 and H2O at 150 bar and 50 °C are reported, with relevance to geological sequestration of carbon dioxide.

  5. High-pressure saline washing of allografts reduces bacterial contamination.

    Science.gov (United States)

    Hirn, M Y; Salmela, P M; Vuento, R E

    2001-02-01

    60 fresh-frozen bone allografts were contaminated on the operating room floor. No bacterial growth was detected in 5 of them after contamination. The remaining 55 grafts had positive bacterial cultures and were processed with three methods: soaking in saline, soaking in antibiotic solution or washing by high-pressure saline. After high-pressure lavage, the cultures were negative in three fourths of the contaminated allografts. The corresponding figures after soaking grafts in saline and antibiotic solution were one tenth and two tenths, respectively. High-pressure saline cleansing of allografts can be recommended because it improves safety by reducing the superficial bacterial bioburden.

  6. Safety analysis of high pressure gasous fuel container punctures

    Energy Technology Data Exchange (ETDEWEB)

    Swain, M.R. [Univ. of Miami, Coral Gables, FL (United States)

    1995-09-01

    The following report is divided into two sections. The first section describes the results of ignitability tests of high pressure hydrogen and natural gas leaks. The volume of ignitable gases formed by leaking hydrogen or natural gas were measured. Leaking high pressure hydrogen produced a cone of ignitable gases with 28{degrees} included angle. Leaking high pressure methane produced a cone of ignitable gases with 20{degrees} included angle. Ignition of hydrogen produced larger overpressures than did natural gas. The largest overpressures produced by hydrogen were the same as overpressures produced by inflating a 11 inch child`s balloon until it burst.

  7. Transferable potentials for phase equilibria. 9. Explicit hydrogen description of benzene and five-membered and six-membered heterocyclic aromatic compounds.

    Science.gov (United States)

    Rai, Neeraj; Siepmann, J Ilja

    2007-09-13

    The explicit hydrogen version of the transferable potentials for phase equilibria (TraPPE-EH) force field is extended to benzene, pyridine, pyrimidine, pyrazine, pyridazine, thiophene, furan, pyrrole, thiazole, oxazole, isoxazole, imidazole, and pyrazole. While the Lennard-Jones parameters for carbon, hydrogen (two types), nitrogen (two types), oxygen, and sulfur are transferable for all 13 compounds, the partial charges are specific for each compound. The benzene dimer energies for sandwich, T-shape, and parallel-displaced configurations obtained for the TraPPE-EH force field compare favorably with high-level electronic structure calculations. Gibbs ensemble Monte Carlo simulations were carried out to compute the single-component vapor-liquid equilibria for benzene, pyridine, three diazenes, and eight five-membered heterocycles. The agreement with experimental data is excellent with the liquid densities and vapor pressures reproduced within 1 and 5%, respectively. The critical temperatures and normal boiling points are predicted with mean deviations of 0.8 and 1.6%, respectively.

  8. Study on theVapor Liquid Equilibria of the Monomethylamine - Dimethylamine - Water ternary System%一甲胺-二甲胺-水三元系的汽液平衡研究

    Institute of Scientific and Technical Information of China (English)

    高大明; 邱祖民

    2002-01-01

    用泵式沸点仪测定了常压下一甲胺-二甲胺-水三元系在不同液相组成时的沸点,并用间接法TPx推算了一甲胺-水、二甲胺-水的汽相平衡组成y.用最小二乘法求出了此二元体系的液相活度系数模型参数,在一甲胺-水、二甲胺-水两个二元系基础上计算三元系,并回归出一甲胺-二甲胺二元系的wilson参数.用Wilson模型对所测的数据进行关联,建立该系统汽液平衡的热力学模型并计算平衡时的汽相组成.

  9. 一甲胺-三甲胺-水三元系的汽液平衡%THE VAPOR LIQUID EQUILIBRIA OF THE MONOMETHYLAMINE-TRIMETHYLAMINE-WATER TERNARY SYSTEM

    Institute of Scientific and Technical Information of China (English)

    邱祖民; 高大明; 余淑娴

    2003-01-01

    用泵式沸点仪测定了常压下一甲胺-三甲胺-水三元系在不同液相组成时的沸点,并用间接法TPx推算了一甲胺-水、三甲胺-水的汽相平衡组成y.用最小二乘法求出了此二元体系的液相活度系数模型参数,在一甲胺-水、三甲胺-水两个二元系基础上计算三元系,并回归出一甲胺-三甲胺二元系的Wilson参数.用Wilson模型对所测的数据进行关联,建立该系统汽液平衡的热力学模型并计算平衡时的汽相组成.

  10. Study on the Vapor Liquid Equilibria of The Dimethylamine-Trimethylamine-Water Ternary System%二甲胺-三甲胺-水三元系的汽液平衡研究

    Institute of Scientific and Technical Information of China (English)

    邱祖民; 章国荣; 高大明

    2002-01-01

    用泵式沸点仪测定了常压下二甲胺-三甲胺-水三元系在不同液相组成时的沸点,并用间接法TPx推算了二甲胺-水、三甲胺-水的汽相平衡组成y.用最小二乘法求出了此二元体系的液相活度系数模型参数,在二甲胺-水、三甲胺-水两个二元系基础上计算三元系,并回归出二甲胺-三甲胺二元系的Wilson参数.用Wilson模型对所测的数据进行关联,建立该系统汽液平衡的热力学模型并计算平衡时的汽相组成.

  11. PR方程结合改进的WS混合规则预测汽液平衡%A Modified Wong-Sandler Mixing Rule for PR Equation of State to Predict Vapor-Liquid Equilibria

    Institute of Scientific and Technical Information of China (English)

    吴选军; 刘元

    2009-01-01

    对WS型混合规则加以适当改进提出一种新的G型混合规则(MWS型),并将其与PR状态方程相结合应用于多个二元极性体系汽液平衡数据的预测.结果表明,采用PR方程结合MWS型混合规则预测汽液平衡结果一般优于WS型混合规则,能广泛应用于工程实践.

  12. The high pressure gas Cerenkov counter at the Omega Facility.

    CERN Multimedia

    1975-01-01

    The high-pressure gas Cerenkov was used to measure reactions as pion (or kaon)- hydrogen --> forward proton - X. It was built by the Ecole Polytechnique (Palaiseu). Here Peter Sonderegger and Patrick Fleury,

  13. Beam steering effects in turbulent high pressure flames

    Energy Technology Data Exchange (ETDEWEB)

    Hemmerling, B.; Kaeppeli, B. [Paul Scherrer Inst. (PSI), Villigen (Switzerland)

    1997-06-01

    The propagation of a laser beam through a flame is influenced by variations of the optical density. Especially in turbulent high pressure flames this may seriously limit the use of laser diagnostic methods. (author) 1 fig., 2 refs.

  14. The principles of ultra high pressure technology and its application ...

    African Journals Online (AJOL)

    The principles of ultra high pressure technology and its application in food processing/preservation: A review of ... African Journal of Biotechnology ... along the entire food chain, food preservation remains as necessary today as in the past.

  15. Novel High Pressure Pump-on-a-Chip Technology Project

    Data.gov (United States)

    National Aeronautics and Space Administration — HJ Science & Technology, Inc proposes to develop a novel high pressure "pump-on-a-chip" and "valve-on-a-chip" microfluidic technology for NASA planetary science...

  16. The Combustion of HMX. [burning rate at high pressures

    Science.gov (United States)

    Boggs, T. L.; Price, C. F.; Atwood, A. I.; Zurn, D. E.; Eisel, J. L.

    1980-01-01

    The burn rate of HMX was measured at high pressures (p more than 1000 psi). The self deflagration rate of HMX was determined from 1 atmosphere to 50,000 psi. The burning rate shows no significant slope breaks.

  17. Information Anatomy of Stochastic Equilibria

    Directory of Open Access Journals (Sweden)

    Sarah Marzen

    2014-08-01

    Full Text Available A stochastic nonlinear dynamical system generates information, as measured by its entropy rate. Some—the ephemeral information—is dissipated and some—the bound information—is actively stored and so affects future behavior. We derive analytic expressions for the ephemeral and bound information in the limit of infinitesimal time discretization for two classical systems that exhibit dynamical equilibria: first-order Langevin equations (i where the drift is the gradient of an analytic potential function and the diffusion matrix is invertible and (ii with a linear drift term (Ornstein–Uhlenbeck, but a noninvertible diffusion matrix. In both cases, the bound information is sensitive to the drift and diffusion, while the ephemeral information is sensitive only to the diffusion matrix and not to the drift. Notably, this information anatomy changes discontinuously as any of the diffusion coefficients vanishes, indicating that it is very sensitive to the noise structure. We then calculate the information anatomy of the stochastic cusp catastrophe and of particles diffusing in a heat bath in the overdamped limit, both examples of stochastic gradient descent on a potential landscape. Finally, we use our methods to calculate and compare approximations for the time-local predictive information for adaptive agents.

  18. Raman spectroscopy on carbon nanotubes at high pressure

    OpenAIRE

    Loa, I.

    2003-01-01

    Raman spectroscopy has been the most extensively employed method to study carbon nanotubes at high pressures. This review covers reversible pressure-induced changes of the lattice dynamics and structure of single- and multi-wall carbon nanotubes as well as irreversible transformations induced by high pressures. The interplay of covalent and van-der-Waals bonding in single-wall nanotube bundles and a structural distortion near 2 GPa are discussed in detail. Attempts of transforming carbon nano...

  19. Dynamic High-Pressure Behavior of Hierarchical Heterogeneous Geological Materials

    Science.gov (United States)

    2016-04-01

    pressure -density Hugoniot plots for simulations using the ‘mix 5’ option, as will be presented later. The volume weighted option for mixed cells (refered...AFRL-AFOSR-VA-TR-2016-0150 Dynamic High- Pressure Behavior of Geological Materials Naresh Thadhani GEORGIA TECH RESEARCH CORPORATION Final Report 04...31-12-2015 4.  TITLE AND SUBTITLE Dynamic High- Pressure Behavior of Hierarchical Heterogeneous Geological Materials 5a.  CONTRACT NUMBER 5b.  GRANT

  20. High-pressure Raman spectroscopy of carbon onions and nanocapsules

    Science.gov (United States)

    Guo, J. J.; Liu, G. H.; Wang, X. M.; Fujita, T.; Xu, B. S.; Chen, M. W.

    2009-08-01

    We report high-pressure Raman spectra of carbon onions and nanocapsules investigated by diamond anvil cell experiments. The pressure coefficient and elastic behavior of carbon onions and nanocapsules are found to be very similar to those of multiwall carbon nanotubes. Additionally, detectable structure changes, particularly the collapse of the concentric graphite structure, cannot been seen at pressures as high as ˜20 GPa, demonstrating that carbon onions and nanocapsules have significant hardness and can sustain very high pressures.

  1. A Generalized Equation of State for High-Pressure Liquids

    Institute of Scientific and Technical Information of China (English)

    LIANG Yan-bo; TONG Jing-shan

    2005-01-01

    An equation of state (EOS) for high-pressure liquids, I.e., Tait EOS, is deduced according to isothermal compressibility KT=-1/V·((а)V/(а)p)T·.Based on the equation, a generalized EOS for high pressure-liquids is established by using the reduced state principle and introducing a characteristic parameter-configuration factorξ.Reasonably satisfactory P-V-T data for many organic compounds, including some polar components, were calculated by using the equation.

  2. Structural behaviour of niobium oxynitride under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, Bharat Bhooshan, E-mail: bbs86phy@gmail.com; Poswal, H. K., E-mail: bbs86phy@gmail.com; Pandey, K. K., E-mail: bbs86phy@gmail.com; Sharma, Surinder M., E-mail: bbs86phy@gmail.com [High Pressure and Synchrotron Radiation Physics Division, Bhabha Atomic Research Center, Mumbai-400085 (India); Yakhmi, J. V. [Homi Bhabha National Institute, Mumbai - 400094 (India); Ohashi, Y.; Kikkawa, S. [Faculty of Engineering, Hokkaido University, N13W8, Sapporo 080-8628 (Japan)

    2014-04-24

    High pressure investigation of niobium oxynitrides (NbN{sub 0.98}O{sub 0.02}) employing synchrotron based angle dispersive x-ray diffraction experiments was carried out in very fine pressure steps using membrane driven diamond anvil cell. Ambient cubic phase was found to be stable up to ∼18 GPa. At further high pressure cubic phase showed rhombohedral distortion.

  3. High-pressure crystallography of periodic and aperiodic crystals.

    Science.gov (United States)

    Hejny, Clivia; Minkov, Vasily S

    2015-03-01

    More than five decades have passed since the first single-crystal X-ray diffraction experiments at high pressure were performed. These studies were applied historically to geochemical processes occurring in the Earth and other planets, but high-pressure crystallography has spread across different fields of science including chemistry, physics, biology, materials science and pharmacy. With each passing year, high-pressure studies have become more precise and comprehensive because of the development of instrumentation and software, and the systems investigated have also become more complicated. Starting with crystals of simple minerals and inorganic compounds, the interests of researchers have shifted to complicated metal-organic frameworks, aperiodic crystals and quasicrystals, molecular crystals, and even proteins and viruses. Inspired by contributions to the microsymposium 'High-Pressure Crystallography of Periodic and Aperiodic Crystals' presented at the 23rd IUCr Congress and General Assembly, the authors have tried to summarize certain recent results of single-crystal studies of molecular and aperiodic structures under high pressure. While the selected contributions do not cover the whole spectrum of high-pressure research, they demonstrate the broad diversity of novel and fascinating results and may awaken the reader's interest in this topic.

  4. Advances and synergy of high pressure sciences at synchrotron sources

    Energy Technology Data Exchange (ETDEWEB)

    Liu, H.; Ehm, L.; Duffy, T.; Crichton, W.; Aoki, K.

    2009-01-01

    Introductory overview to the special issue papers on high-pressure sciences and synchrotron radiation. High-pressure research in geosciences, materials science and condensed matter physics at synchrotron sources is experiencing growth and development through synergistic efforts around the world. A series of high-pressure science workshops were organized in 2008 to highlight these developments. One of these workshops, on 'Advances in high-pressure science using synchrotron X-rays', was held at the National Synchrotron Light Source (NSLS), Brookhaven National Laboratory, USA, on 4 October 2008. This workshop was organized in honour of Drs Jingzhu Hu and Quanzhong Guo in celebration of their retirement after up to 18 years of dedicated service to the high-pressure community as beamline scientists at X17 of NSLS. Following this celebration of the often unheralded role of the beamline scientist, a special issue of the Journal of Synchrotron Radiation on Advances and Synergy of High-Pressure Sciences at Synchrotron Sources was proposed, and we were pleased to invite contributions from colleagues who participated in the workshop as well as others who are making similar efforts at synchrotron sources worldwide.

  5. High-pressure crystallography of periodic and aperiodic crystals

    Directory of Open Access Journals (Sweden)

    Clivia Hejny

    2015-03-01

    Full Text Available More than five decades have passed since the first single-crystal X-ray diffraction experiments at high pressure were performed. These studies were applied historically to geochemical processes occurring in the Earth and other planets, but high-pressure crystallography has spread across different fields of science including chemistry, physics, biology, materials science and pharmacy. With each passing year, high-pressure studies have become more precise and comprehensive because of the development of instrumentation and software, and the systems investigated have also become more complicated. Starting with crystals of simple minerals and inorganic compounds, the interests of researchers have shifted to complicated metal–organic frameworks, aperiodic crystals and quasicrystals, molecular crystals, and even proteins and viruses. Inspired by contributions to the microsymposium `High-Pressure Crystallography of Periodic and Aperiodic Crystals' presented at the 23rd IUCr Congress and General Assembly, the authors have tried to summarize certain recent results of single-crystal studies of molecular and aperiodic structures under high pressure. While the selected contributions do not cover the whole spectrum of high-pressure research, they demonstrate the broad diversity of novel and fascinating results and may awaken the reader's interest in this topic.

  6. Computation of two-fluid, flowing equilibria

    Science.gov (United States)

    Steinhauer, Loren; Kanki, Takashi; Ishida, Akio

    2006-10-01

    Equilibria of flowing two-fluid plasmas are computed for realistic compact-toroid and spherical-tokamak parameters. In these examples the two-fluid parameter ɛ (ratio of ion inertial length to overall plasma size) is small, ɛ ˜ 0.03 -- 0.2, but hardly negligible. The algorithm is based on the nearby-fluids model [1] which avoids a singularity that otherwise occurs for small ɛ. These representative equilibria exhibit significant flows, both toroidal and poloidal. Further, the flow patterns display notable flow shear. The importance of two-fluid effects is demonstrated by comparing with analogous equilibria (e.g. fixed toroidal and poloidal current) for a static plasma (Grad-Shafranov solution) and a flowing single-fluid plasma. Differences between the two-fluid, single-fluid, and static equilibria are highlighted: in particular with respect to safety factor profile, flow patterns, and electrical potential. These equilibria are computed using an iterative algorithm: it employs a successive-over-relaxation procedure for updating the magnetic flux function and a Newton-Raphson procedure for updating the density. The algorithm is coded in Visual Basic in an Excel platform on a personal computer. The computational time is essentially instantaneous (seconds). [1] L.C. Steinhauer and A. Ishida, Phys. Plasmas 13, 052513 (2006).

  7. Comparative study of the effects of phosphorus and boron doping in vapor-liquid-solid growth with fixed flow of silicon gas

    Science.gov (United States)

    Islam, Md. Shofiqul; Mehedi, Ibrahim Mustafa

    2016-04-01

    This work was carried out to investigate the comparative effects of phosphorus and boron doing in vapor-liquid-solid (VLS) growth. Doped Si microneedles were grown by VLS mechanism at the temperature of 700 °C or less using Au as the catalyst. VLS growth using in-situ doping with the mixed gas of Si2H6 and PH3 produced phosphorus doped n-Si microneedles at Au dot sites, whereas, the mixed gas of Si2H6 and B2H6 produced boron doped p-Si microneedles. The variation of growth rate, diameter, resistivity, impurity concentration and carrier (electron, hole) mobility of these n-Si and p-Si microneeedles were investigated and compared with the variation of dopant gas (PH3 or B2H6) flow, with a fixed flow of Si gas (Si2H6). This comparative study shall be helpful while fabricating devices by growing n-Si and p-Si microneedles one above another by multistep (2-step or 3-step) VLS growth.

  8. Structure, Optical Properties, and Photocatalytic Activity towards H2 Generation and CO2 Reduction of GaN Nanowires via Vapor-Liquid-Solid Process

    Directory of Open Access Journals (Sweden)

    Hong Pang

    2014-01-01

    Full Text Available High quality single crystalline GaN nanowires with large aspect ratio (>100 are synthesized on n-type Si (111 substrate via Au-catalyzed vapor-liquid-solid process. Morphology, crystal structure, and optical property of the as-synthesized GaN nanowires are characterized by means of X-ray diffraction, scanning/transmission electron microscopy, UV-vis diffuse reflection spectroscopy, and room temperature photoluminescence. The results indicate that the as-prepared GaN nanowires with a large aspect ratio are well crystallized in the hexagonal wurtzite structure, and a slight blue shift appears in both the absorption edge and emission peak probably due to the quantization effect. Photocatalytic H2 evolution over the as-prepared GaN nanowires is performed with the incorporation of Pt or Rh as the cocatalyst, exhibiting greatly enhanced capability compared to the GaN powder tested under the same conditions. Moreover, photocatalytic CO2 reduction over the GaN nanowires is also successfully realized using Pt or Rh as the cocatalyst, depending on which the products show a strong selectivity inherently related to the reductive electrons transferred by cocatalyst.

  9. Spiral Deposition with Alternating Indium Composition in Growing an InGaN Nanoneedle with the Vapor-Liquid-Solid Growth Mode

    Directory of Open Access Journals (Sweden)

    Wen-Ming Chang

    2012-01-01

    Full Text Available The spiral deposition of InGaN with a quasiperiodical distribution of indium content along the growth direction for forming InGaN nanoneedles (NNs with the vapor-liquid-solid (VLS growth mode is demonstrated. The VLS growth is implemented by using Au nanoparticles (NPs as the catalyst in metalorganic chemical vapor deposition. The Au NPs on a GaN template are generated through pulsed laser irradiation. The observation of spiral deposition is based on the analyses of the scanning results in the high angle annular dark field and energy dispersive X-ray measurements of transmission electron microscopy. In the measurements, the composition variations along and perpendicular to the growth direction (the c-axis are illustrated. The alternating indium content along the growth direction is attributed to a quasiperiodically pulsed behavior of indium supersaturation process in the melted Au NP at the top of an InGaN NN. The spiral deposition of InGaN is due to the formation of an NN at the location of an Au NP with a screw-type dislocation beneath in the GaN template, at which the growth of a quasi-one-dimensional structure can be easily initiated.

  10. Computation of Isobaric Vapor-Liquid Equilibrium Data for Binary and Ternary Mixtures of Methanol, Water, and Ethanoic Acid from T, p, x, and HmE Measurements

    Directory of Open Access Journals (Sweden)

    Daming Gao

    2012-01-01

    Full Text Available Vapor-liquid equilibrium (VLE data for the strongly associated ternary system methanol + water + ethanoic acid and the three constituent binary systems have been determined by the total pressure-temperature-liquid-phase composition-molar excess enthalpy of mixing of the liquid phase (p, T, x, HmE for the binary systems using a novel pump ebulliometer at 101.325 kPa. The vapor-phase compositions of these binary systems had been calculated from Tpx and HmE based on the Q function of molar excess Gibbs energy through an indirect method. Moreover, the experimental T, x data are used to estimate nonrandom two-liquid (NRTL, Wilson, Margules, and van Laar model parameters, and these parameters in turn are used to calculate vapor-phase compositions. The activity coefficients of the solution were correlated with NRTL, Wilson, Margules, and van Laar models through fitting by least-squares method. The VLE data of the ternary system were well predicted from these binary interaction parameters of NRTL, Wilson, Margules, and van Laar model parameters without any additional adjustment to build the thermodynamic model of VLE for the ternary system and obtain the vapor-phase compositions and the calculated bubble points.

  11. Evaluation and Modeling of Vapor-Liquid Equilibrium and CO2 Absorption Enthalpies of Aqueous Designer Diamines for Post Combustion Capture Processes.

    Science.gov (United States)

    Luo, Weiliang; Yang, Qi; Conway, William; Puxty, Graeme; Feron, Paul; Chen, Jian

    2017-06-20

    Novel absorbents with improved characteristics are required to reduce the existing cost and environmental barriers to deployment of large scale CO2 capture. Recently, bespoke absorbent molecules have been specifically designed for CO2 capture applications, and their fundamental properties and suitability for CO2 capture processes evaluated. From the study, two unique diamine molecules, 4-(2-hydroxyethylamino)piperidine (A4) and 1-(2-hydroxyethyl)-4-aminopiperidine (C4), were selected for further evaluation including thermodynamic characterization. The solubilities of CO2 in two diamine solutions with a mass fraction of 15% and 30% were measured at different temperatures (313.15-393.15 K) and CO2 partial pressures (up to 400 kPa) by thermostatic vapor-liquid equilibrium (VLE) stirred cell. The absorption enthalpies of reactions between diamines and CO2 were evaluated at different temperatures (313.15 and 333.15 K) using a CPA201 reaction calorimeter. The amine protonation constants and associated protonation enthalpies were determined by potentiometric titration. The interaction of CO2 with the diamine solutions was summarized and a simple mathematical model established that could make a preliminary but good prediction of the VLE and thermodynamic properties. Based on the analyses in this work, the two designer diamines A4 and C4 showed superior performance compared to amines typically used for CO2 capture and further research will be completed at larger scale.

  12. The Precise Measurement of Vapor-Liquid Equilibrium Properties of the CO2/Isopentane Binary Mixture, and Fitted Parameters for a Helmholtz Energy Mixture Model

    Science.gov (United States)

    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.

  13. (Vapor + Liquid) Equilibrium (VLE) for Binary Lead-Antimony System in Vacuum Distillation: New Data and Modeling Using Nonrandom Two-Liquid (NRTL) Model

    Science.gov (United States)

    Xu, Junjie; Kong, Lingxin; Xu, Baoqiang; Yang, Bin; You, Yanjun; Xu, Shuai; Zhou, Yuezhen; Li, Yifu; Liu, Dachun

    2016-09-01

    In this work, new experimental vapor-liquid equilibrium (VLE) data of lead-antimony alloy (Pb-Sb alloy) in vacuum distillation are reported. The activity coefficients of components of Pb-Sb alloy were calculated by using the NRTL model. The calculated average relative deviations were ±0.1425 and ±0.2433 pct, and the average standard deviations were ±0.0009 and ±0.0007, respectively, for Pb and Sb. The VLE phase diagrams, such as the temperature composition ( T- x) and pressure composition ( P-x) diagrams of Pb-Sb alloy in vacuum distillation were predicted based on the NRTL model and VLE theory. The predicted results are consistent with the new experimental data indicating that VLE phase diagrams obtained by this method are reliable. The VLE phase diagrams of alloys will provide an effective and intuitive way for the technical design and realization of recycling and separation processes. The VLE data may be used in separation processes design, and the thermodynamic properties as the key parameters in specific applications.

  14. Vapor-liquid equilibrium for the system ethyl alcohol + ester; Equilibrio liquido-vapor para o sistema alcool etilico+ester

    Energy Technology Data Exchange (ETDEWEB)

    Oliveira, Humberto Neves Maia de; Nascimento, Yuri Corsino do; Chiavone-Filho, Osvaldo [Universidade Federal do Rio Grande do Norte (UFRN), Natal, RN (Brazil)

    2004-07-01

    This work consists of the experimental determination of a series of vapor-liquid equilibrium (VLE) data, for mixtures of ethyl alcohol + ester (ethyl acetate), prepared synthetically, that may be present in the production of biodiesel. The separation of the ethyl alcohol from esters by distillation is an important stage of this process, and therefore it demands accurate data for an appropriate modelling, and later optimization via simulators. FISCHER'S ebulliometer, with digital control (Model 602), was used for measurement of VLE data for the system ethyl alcohol + ester. It consists of a recirculation cell of the both vapor and liquid phases, providing complete data, i.e., pressure, temperature and compositions of the liquid and vapor phases that were obtained by gaseous chromatography (PTxy). This apparatus is coupled to a thermostatic bath with cooling (TE-184 TECNAL) that aims to condense the coming steams of the ebullition in order to return to the mixture camera. The VLE data obtained experimentally were submitted to the test of thermodynamic consistence of the deviations, where the equation of Gibbs-Duhem is used, through the model UNIQUAC. The parameters obtained from the experimental data can be applied in the simulators of processes with the purpose of optimizing the separation of the ethyl alcohol of Ester. (author)

  15. Instability of Magnetic Equilibria in Barotropic Stars

    CERN Document Server

    Mitchell, J P; Reisenegger, A; Spruit, H; Valdivia, J A; Langer, N

    2014-01-01

    In stably stratified stars, numerical magneto-hydrodynamics simulations have shown that arbitrary initial magnetic fields evolve into stable equilibrium configurations, usually containing nearly axisymmetric, linked poloidal and toroidal fields that stabilize each other. In this work, we test the hypothesis that stable stratification is a requirement for the existence of such stable equilibria. For this purpose, we follow numerically the evolution of magnetic fields in barotropic (and thus neutrally stable) stars, starting from two different types of initial conditions, namely random disordered magnetic fields, as well as linked poloidal-toroidal configurations resembling the previously found equilibria. With many trials, we always find a decay of the magnetic field over a few Alfv\\'en times, never a stable equilibrium. This strongly suggests that there are no stable equilibria in barotropic stars, thus clearly invalidating the assumption of barotropic equations of state often imposed on the search of magneti...

  16. Hydrogen Storage in Mesoporous Materials under High Pressure

    Science.gov (United States)

    Weinberger, Michelle; Somayazulu, Maddury; Hemley, Russell

    2008-03-01

    To date, the materials considered best candidates for hydrogen storage fuel cells include activated carbon and metal organic frameworks. Both very high surface area activated carbon and MOF-5 have been shown to adsorb around 4.5 wt % of hydrogen gas at 78 K. We have investigated the fundamental structural response of these materials to high pressure, as well as their behavior at high pressure when packed with dense hydrogen. Further investigation of these materials at low temperatures while still at elevated pressures may in fact provide a route for recovery of these hydrogen-packed materials to near ambient conditions. Covalent organic frameworks offer the potential for even better hydrogen storage capacity. These materials have significantly lower densities than the MOF materials and offer a significantly larger number of adsorption sites. Diamond anvil cells are uniquely suited for the study of these materials, allowing in situ measurements at high pressure as well as at low temperatures. Using X-ray diffraction and Raman spectroscopy and Infrared Spectroscopy we probe the behavior of the hydrogen confined in these porous materials at high pressure by tracking changes in the in situ high pressure x-ray diffraction patterns and shifts in the hydrogen vibron peaks.

  17. Synthetic chemistry with periodic mesostructures at high pressure.

    Science.gov (United States)

    Mandal, Manik; Landskron, Kai

    2013-11-19

    Over the last two decades, researchers have studied extensively the synthesis of mesostructured materials, which could be useful for drug delivery, catalytic cracking of petroleum, or reinforced plastics, among other applications. However, until very recently researchers used only temperature as a thermodynamic variable for synthesis, completely neglecting pressure. In this Account, we show how pressure can affect the synthetic chemistry of periodic mesoporous structures with desirable effects. In its simplest application, pressure can crystallize the pore walls of periodic mesoporous silicas, which are difficult to crystallize otherwise. The motivation for the synthesis of periodic mesoporous silica materials (with pore sizes from 2 to 50 nm) 20 years ago was to replace the microporous zeolites (which have pore sizes of machining, drilling, and polishing. Overall, the results show that periodic mesoporous materials are suitable starting materials for the synthesis of nanoporous high-pressure phases and nanocrystals of high pressure phases. The substantially enhanced hydrothermal stability seen in periodic mesoporous silicas synthesized at high pressure demonstrates that high pressure can be a useful tool to produce porous materials with improved properties. We expect that synthesis using mesostructures at high pressure can be extended to many other materials beyond silicas and carbons. Presumably, this chemistry can also be extended from mesoporous to microporous and macroporous materials.

  18. Multiple Equilibria in Noisy Rational Expectations Economies

    DEFF Research Database (Denmark)

    Palvolgyi, Domotor; Venter, Gyuri

    This paper studies equilibrium uniqueness in standard noisy rational expectations economies with asymmetric or differential information a la Grossman and Stiglitz (1980) and Hellwig (1980). We show that the standard linear equilibrium of Grossman and Stiglitz (1980) is the unique equilibrium......-sloping” demand curves, (iv) higher prices leading to future returns that are higher in expectation (price drift) and (v) more positively skewed. Discontinuous equilibria can be arbitrarily close to being fully-revealing. Finally, discontinuous equilibria with the same construction also exist in Hellwig (1980)....

  19. The electrical resistance of PuSb under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Link, P. (European Commission, Joint Research Centre, Institute for Transuranium Elements, Postfach 2340, D76125 Karlsruhe (Germany)); Benedict, U. (European Commission, Joint Research Centre, Institute for Transuranium Elements, Postfach 2340, D76125 Karlsruhe (Germany)); Wittig, J. (Institut fuer Festkoerperforschung, Forschungszentrum Juelich, D52425 Juelich (Germany)); Wuehl, H. (Institut fuer Experimentelle Kernphysik, Universitaet Karlsruhe, D76128 Karlsruhe (Germany)); Rebizant, J. (European Commission, Joint Research Centre, Institute for Transuranium Elements, Postfach 2340, D76125 Karlsruhe (Germany)); Spirlet, J.C. (European Commission, Joint Research Centre, Institute for Transuranium Elements, Postfach 2340, D76125 Karlsruhe (Germany))

    1994-10-01

    A new experimental set-up with a Bridgman-type high pressure cell in a closed containment allows resistance measurements on highly radioactive materials. We present results of high pressure, low temperature studies on PuSb single crystals in the pressure range to 25 GPa and at temperatures between 1.3 K and 300 K. As pressure on PuSb is increased, its Neel temperature and the transition temperature to the ferromagnetic ground state are increased. In the pressure range from 10 to 15 GPa, we observed a strong decrease in the resistance associated with the crystallographic phase transition from the B1 (NaCl) to the B2 (CsCl) structure. The high pressure phase appears to be non-magnetic. ((orig.))

  20. Enhanced MgB2 Superconductivity Under High Pressure

    Institute of Scientific and Technical Information of China (English)

    刘振兴; 靳常青; 游江洋; 李绍春; 朱嘉林; 禹日成; 李风英; 苏少奎

    2002-01-01

    We report on in situ high-pressure studies up to 1.0 GPa on the MgB2 superconductor which was high-pressure synthesized. The as-prepared sample is of high quality in terms of sharp superconducting transition (Tc) at 39K from the magnetic measurements. The in situ high-pressure measurements were carried out using a Be-Cu piston-cylinder-type instrument with mixed oil as the pressure transmitting medium which warrants a quasihydrostatic pressure environment at low temperature. The superconducting transitions were measured using the electrical conductance method. It is found that Tc increases by more than 1 K with pressure in the low-pressure range, before the Tc value decreases with the further increase of the pressure.

  1. Underground storage systems for high-pressure air and gases

    Science.gov (United States)

    Beam, B. H.; Giovannetti, A.

    1975-01-01

    This paper is a discussion of the safety and cost of underground high-pressure air and gas storage systems based on recent experience with a high-pressure air system installed at Moffett Field, California. The system described used threaded and coupled oil well casings installed vertically to a depth of 1200 ft. Maximum pressure was 3000 psi and capacity was 500,000 lb of air. A failure mode analysis is presented, and it is shown that underground storage offers advantages in avoiding catastrophic consequences from pressure vessel failure. Certain problems such as corrosion, fatigue, and electrolysis are discussed in terms of the economic life of such vessels. A cost analysis shows that where favorable drilling conditions exist, the cost of underground high-pressure storage is approximately one-quarter that of equivalent aboveground storage.

  2. Evidence of Tetragonal Nanodomains in the high pressure polymorph

    Energy Technology Data Exchange (ETDEWEB)

    Ehm, L.; Borkowski, L.A.; Parise J.B.; Ghose, S.; Chen, Z.

    2010-12-17

    The pressure induced P4mm {yields} Pm{bar 3}m phase transition in BaTiO{sub 3} perovskite was investigated by x-ray total scattering. The evolution of the structure was analyzed by fitting pair distribution functions over a pressure range from ambient pressure up to 6.85(7) GPa. Evidence for the existence of tetragonal ferroelectric nanodomains at high pressure was found. The average size of the nanodomains in the high-pressure phase decreases with increasing pressure. Extrapolation of the domain size to pressures higher than studied experimentally suggests a disappearance of the ferroelectric domains at about 9.3(5) GPa and a cubic symmetry of BaTiO{sub 3} high-pressure phase.

  3. Ultra-high pressure water jet: Baseline report; Greenbook (chapter)

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1997-07-31

    The ultra-high pressure waterjet technology was being evaluated at Florida International University (FIU) as a baseline technology. In conjunction with FIU`s evaluation of efficiency and cost, this report covers the evaluation conducted for safety and health issues. It is a commercially available technology and has been used for various projects at locations throughout the country. The ultra-high pressure waterjet technology acts as a cutting tool for the removal of surface substrates. The Husky{trademark} pump feeds water to a lance that directs the high pressure water at the surface to be removed. The technologies being tested for concrete decontamination are targeted for alpha contamination. The safety and health evaluation during the human factors assessment focused on two main areas: noise and dust.

  4. Confinement of hydrogen at high pressure in carbon nanotubes

    Science.gov (United States)

    Lassila, David H.; Bonner, Brian P.

    2011-12-13

    A high pressure hydrogen confinement apparatus according to one embodiment includes carbon nanotubes capped at one or both ends thereof with a hydrogen-permeable membrane to enable the high pressure confinement of hydrogen and release of the hydrogen therethrough. A hydrogen confinement apparatus according to another embodiment includes an array of multi-walled carbon nanotubes each having first and second ends, the second ends being capped with palladium (Pd) to enable the high pressure confinement of hydrogen and release of the hydrogen therethrough as a function of palladium temperature, wherein the array of carbon nanotubes is capable of storing hydrogen gas at a pressure of at least 1 GPa for greater than 24 hours. Additional apparatuses and methods are also presented.

  5. Deformation Twinning of a Silver Nanocrystal under High Pressure

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Xiaojing; Yang, Wenge; Harder, Ross; Sun, Yugang; Liu, Ming; Chu, Yong S.; Robinson, Ian K.; Mao, Ho-kwang

    2015-11-01

    Within a high-pressure environment, crystal deformation is controlled by complex processes such as dislocation motion, twinning, and phase transitions, which change materials' microscopic morphology and alter their properties. Understanding a crystal's response to external stress provides a unique opportunity for rational tailoring of its functionalities. It is very challenging to track the strain evolution and physical deformation from a single nanoscale crystal under high-pressure stress. Here, we report an in situ three-dimensional mapping of morphology and strain evolutions in a single-crystal silver nanocube within a high-pressure environment using the Bragg Coherent Diffractive Imaging (CDI) method. We observed a continuous lattice distortion, followed by a deformation twining process at a constant pressure. The ability to visualize stress-introduced deformation of nanocrystals with high spatial resolution and prominent strain sensitivity provides an important route for interpreting and engineering novel properties of nanomaterials.

  6. High-Pressure Design of Advanced BN-Based Materials

    Directory of Open Access Journals (Sweden)

    Oleksandr O. Kurakevych

    2016-10-01

    Full Text Available The aim of the present review is to highlight the state of the art in high-pressure design of new advanced materials based on boron nitride. Recent experimental achievements on the governing phase transformation, nanostructuring and chemical synthesis in the systems containing boron nitride at high pressures and high temperatures are presented. All these developments allowed discovering new materials, e.g., ultrahard nanocrystalline cubic boron nitride (nano-cBN with hardness comparable to diamond, and superhard boron subnitride B13N2. Thermodynamic and kinetic aspects of high-pressure synthesis are described based on the data obtained by in situ and ex situ methods. Mechanical and thermal properties (hardness, thermoelastic equations of state, etc. are discussed. New synthetic perspectives, combining both soft chemistry and extreme pressure–temperature conditions are considered.

  7. High-pressure behavior of superconducting boron-doped diamond

    Science.gov (United States)

    Abdel-Hafiez, Mahmoud; Kumar, Dinesh; Thiyagarajan, R.; Zhang, Q.; Howie, R. T.; Sethupathi, K.; Volkova, O.; Vasiliev, A.; Yang, W.; Mao, H. K.; Rao, M. S. Ramachandra

    2017-05-01

    This work investigates the high-pressure structure of freestanding superconducting (Tc=4.3 K) boron-doped diamond (BDD) and how it affects the electronic and vibrational properties using Raman spectroscopy and x-ray diffraction in the 0-30 GPa range. High-pressure Raman scattering experiments revealed an abrupt change in the linear pressure coefficients, and the grain boundary components undergo an irreversible phase change at 14 GPa. We show that the blueshift in the pressure-dependent vibrational modes correlates with the negative pressure coefficient of Tc in BDD. The analysis of x-ray diffraction data determines the equation of state of the BDD film, revealing a high bulk modulus of B0=510 ±28 GPa. The comparative analysis of high-pressure data clarified that the s p2 carbons in the grain boundaries transform into hexagonal diamond.

  8. High-Pressure Design of Advanced BN-Based Materials.

    Science.gov (United States)

    Kurakevych, Oleksandr O; Solozhenko, Vladimir L

    2016-10-20

    The aim of the present review is to highlight the state of the art in high-pressure design of new advanced materials based on boron nitride. Recent experimental achievements on the governing phase transformation, nanostructuring and chemical synthesis in the systems containing boron nitride at high pressures and high temperatures are presented. All these developments allowed discovering new materials, e.g., ultrahard nanocrystalline cubic boron nitride (nano-cBN) with hardness comparable to diamond, and superhard boron subnitride B13N₂. Thermodynamic and kinetic aspects of high-pressure synthesis are described based on the data obtained by in situ and ex situ methods. Mechanical and thermal properties (hardness, thermoelastic equations of state, etc.) are discussed. New synthetic perspectives, combining both soft chemistry and extreme pressure-temperature conditions are considered.

  9. High-pressure-low-temperature x-ray power diffractometer.

    Science.gov (United States)

    Syassen, K; Holzapfel, W B

    1978-08-01

    A high-pressure technique for x-ray diffraction studies at low temperatures is described. The system consists of a Bridgman anvil type high-pressure device with either tungsten carbide or boron carbide anvils, a liquid He cryostat, and x-ray diffractometer operating in Debye-Scherrer geometry. The newly developed boron carbide anvil cell is capable of containing a liquid pressure transmitting medium. The precision of the lattice parameter determination is discussed and the effect of nonisostatic stress components on the diffraction pattern is examined.

  10. High pressure and multiferroics materials: a happy marriage

    Science.gov (United States)

    Gilioli, Edmondo; Ehm, Lars

    2014-01-01

    The community of material scientists is strongly committed to the research area of multiferroic materials, both for the understanding of the complex mechanisms supporting the multiferroism and for the fabrication of new compounds, potentially suitable for technological applications. The use of high pressure is a powerful tool in synthesizing new multiferroic, in particular magneto-electric phases, where the pressure stabilization of otherwise unstable perovskite-based structural distortions may lead to promising novel metastable compounds. The in situ investigation of the high-pressure behavior of multiferroic materials has provided insight into the complex interplay between magnetic and electronic properties and the coupling to structural instabilities. PMID:25485138

  11. Very high pressure Moessbauer spectroscopy using diamond anvil cells

    Energy Technology Data Exchange (ETDEWEB)

    Pasternak, M.P.; Taylor, R.D.

    1988-01-01

    The technique of generating very high pressure by means of Diamond Anvil Cells (DAC) for Mossbauer Effect applications is outlined. A comprehensive description is presented of the principles of DAC, modification for the use in M/umlt o/ssbauer Spectroscopy (MS), the Merrill--Bassett and Bassett cells, of pressure measurements, of gasketing and collimation, and of hydrostatic media. Examples of /sup 151/Eu, /sup 119/Sn and /sup 129/I are given showing the feasibility of DAC applications in MS. Other isotopes with potential use for high pressure MS using DAC are suggested. 27 refs., 9 figs.

  12. On some hydrogen bond correlations at high pressures

    Science.gov (United States)

    Sikka, S. K.

    2007-09-01

    In situ high pressure neutron diffraction measured lengths of O H and H O pairs in hydrogen bonds in substances are shown to follow the correlation between them established from 0.1 MPa data on different chemical compounds. In particular, the conclusion by Nelmes et al that their high pressure data on ice VIII differ from it is not supported. For compounds in which the O H stretching frequencies red shift under pressure, it is shown that wherever structural data is available, they follow the stretching frequency versus H O (or O O) distance correlation. For compounds displaying blue shifts with pressure an analogy appears to exist with improper hydrogen bonds.

  13. High pressure and multiferroics materials: a happy marriage.

    Science.gov (United States)

    Gilioli, Edmondo; Ehm, Lars

    2014-11-01

    The community of material scientists is strongly committed to the research area of multiferroic materials, both for the understanding of the complex mechanisms supporting the multiferroism and for the fabrication of new compounds, potentially suitable for technological applications. The use of high pressure is a powerful tool in synthesizing new multiferroic, in particular magneto-electric phases, where the pressure stabilization of otherwise unstable perovskite-based structural distortions may lead to promising novel metastable compounds. The in situ investigation of the high-pressure behavior of multiferroic materials has provided insight into the complex interplay between magnetic and electronic properties and the coupling to structural instabilities.

  14. Recent Results on High-Pressure Axial Blowers

    Science.gov (United States)

    Eckert, B.

    1947-01-01

    Considerable progress has, in recent times, been attained in the development of the high-pressure axial blower by well-planned research. The efforts are directed toward improving the efficiencies, which are already high for the axial blower, and in particular the delivery pressure heads. For high pressures multistage arrangements are used. Of fundamental importance is the careful design of all structural parts of the blower that are subject to the effects of the flow. In the present report, several recent results and experiences are reported, which are based on results of German engine research.

  15. High Pressure Hydrogen Materials Compatibility of Piezoelectric Films

    Energy Technology Data Exchange (ETDEWEB)

    Alvine, Kyle J.; Shutthanandan, V.; Bennett, Wendy D.; Bonham, Charles C.; Skorski, Daniel C.; Pitman, Stan G.; Dahl, Michael E.; Henager, Charles H.

    2010-12-02

    Abstract: Hydrogen is being considered as a next-generation clean burning fuel. However, hydrogen has well known materials issues, including blistering and embrittlement in metals. Piezoelectric materials are used as actuators in hydrogen fuel technology. We present studies of materials compatibility of piezoelectric films in a high pressure hydrogen environment. Absorption of high pressure hydrogen was studied with Elastic Recoil Detection Analysis (ERDA) and Rutherford Back Scattering (RBS) in lead zirconate titanate (PZT) and barium titanate (BTO) thin films. Hydrogen surface degradation in the form of blistering and Pb mixing was also observed.

  16. High pressure intensification of cassava resistant starch (RS3) yields

    OpenAIRE

    2015-01-01

    Cassava starch, typically, has resistant starch type 3 (RS3) content of 2.4%. This paper shows that the RS3 yields can be substantially enhanced by debranching cassava starch using pullulanase followed by high pressure or cyclic high-pressure annealing. RS3 yield of 41.3% was obtained when annealing was carried out at 400 MPa/60°C for 15 min, whereas it took nearly 8 h to obtain the same yield under conventional atmospheric annealing at 60°C. The yield of RS3 could be further significantly in...

  17. High pressure and multiferroics materials: a happy marriage

    Directory of Open Access Journals (Sweden)

    Edmondo Gilioli

    2014-11-01

    Full Text Available The community of material scientists is strongly committed to the research area of multiferroic materials, both for the understanding of the complex mechanisms supporting the multiferroism and for the fabrication of new compounds, potentially suitable for technological applications. The use of high pressure is a powerful tool in synthesizing new multiferroic, in particular magneto-electric phases, where the pressure stabilization of otherwise unstable perovskite-based structural distortions may lead to promising novel metastable compounds. The in situ investigation of the high-pressure behavior of multiferroic materials has provided insight into the complex interplay between magnetic and electronic properties and the coupling to structural instabilities.

  18. Modelling and Analysis of High Pressure Peaking Switch

    Science.gov (United States)

    S, Bindu; Parekh, Mrunal; Mangalvedekar, H. A.; Sharma, Archana; Chakravarthy, D. P.

    2012-07-01

    This paper presents modelling and analysis of peaking switch used in Marx generator, such that the rise time of the pulse produced by the Marx generator is reduced substantially. Towards this FEMM (Finite Element Methods Magnetics) software is used for the field modelling of the switch and MATLAB for circuit modelling to observe the rise time. The switch has to produce pulse with sub-nanosecond rise time, hence the electrode distance has to be minimum. This switch can withstand high voltage only under high pressure. A mathematical model is simulated in MATLAB to see the performance under high pressure.

  19. Binary Solid-Liquid Phase Equilibria

    Science.gov (United States)

    Ellison, Herbert R.

    1978-01-01

    Indicates some of the information that may be obtained from a binary solid-liquid phase equilibria experiment and a method to write a computer program that will plot an ideal phase diagram to which the experimental results may be compared. (Author/CP)

  20. Instability of magnetic equilibria in barotropic stars

    Science.gov (United States)

    Mitchell, J. P.; Braithwaite, J.; Reisenegger, A.; Spruit, H.; Valdivia, J. A.; Langer, N.

    2015-02-01

    In stably stratified stars, numerical magnetohydrodynamics simulations have shown that arbitrary initial magnetic fields evolve into stable equilibrium configurations, usually containing nearly axisymmetric, linked poloidal and toroidal fields that stabilize each other. In this work, we test the hypothesis that stable stratification is a requirement for the existence of such stable equilibria. For this purpose, we follow numerically the evolution of magnetic fields in barotropic (and thus neutrally stable) stars, starting from two different types of initial conditions, namely random disordered magnetic fields, as well as linked poloidal-toroidal configurations resembling the previously found equilibria. With many trials, we always find a decay of the magnetic field over a few Alfvén times, never a stable equilibrium. This strongly suggests that there are no stable equilibria in barotropic stars, thus clearly invalidating the assumption of barotropic equations of state often imposed on the search of magnetic equilibria. It also supports the hypothesis that, as dissipative processes erode the stable stratification, they might destabilize previously stable magnetic field configurations, leading to their decay.

  1. Phase equilibria of carbohydrates in polar solvents

    DEFF Research Database (Denmark)

    Jonsdottir, Svava Osk; Rasmussen, Peter

    1999-01-01

    A method for calculating interaction energies and interaction parameters with molecular mechanics methods is extended to predict solid-liquid equilibria (SLE) for saccharides in aqueous solution, giving results in excellent agreement with experimental values. Previously, the method has been shown...

  2. Intermediates and Generic Convergence to Equilibria

    DEFF Research Database (Denmark)

    Freitas, Michael Marcondes de; Wiuf, Carsten; Feliu, Elisenda

    2016-01-01

    Known graphical conditions for the generic or global convergence to equilibria of the dynamical system arising from a reaction network are shown to be invariant under the so-called successive removal of intermediates, a systematic procedure to simplify the network, making the graphical conditions...

  3. Phase equilibria of carbohydrates in polar solvents

    DEFF Research Database (Denmark)

    Jonsdottir, Svava Osk; Rasmussen, Peter

    1999-01-01

    A method for calculating interaction energies and interaction parameters with molecular mechanics methods is extended to predict solid-liquid equilibria (SLE) for saccharides in aqueous solution, giving results in excellent agreement with experimental values. Previously, the method has been shown...

  4. Finite-size scaling study of the vapor-liquid critical properties of confined fluids: Crossover from three dimensions to two dimensions.

    Science.gov (United States)

    Liu, Yang; Panagiotopoulos, Athanassios Z; Debenedetti, Pablo G

    2010-04-14

    We perform histogram-reweighting grand canonical Monte Carlo simulations of the Lennard-Jones fluid confined between two parallel hard walls and determine the vapor-liquid critical and coexistence properties in the range of sigmasigma and 10sigmasigma, where H is the wall separation, L(x)=L(y) is the system size and sigma is the characteristic length. By matching the probability distribution of the ordering operator, P(M), to the three-dimensional (3D) and two-dimensional (2D) Ising universality classes according to the mixed-field finite-size scaling approach, we establish a "phase diagram" in the (H,L) plane, showing the boundary between four types of behavior: 3D, quasi-3D, quasi-2D, and 2D. In order to facilitate 2D critical point calculation, we present a four-parameter analytical expression for the 2D Ising universal distribution. We show that the infinite-system-size critical points obtained by extrapolation from the apparent 3D and 2D critical points have only minor differences with each other. In agreement with recent reports in the literature [Jana et al., J. Chem. Phys. 130, 214707 (2009)], we find departure from linearity in the relationship between critical temperature and inverse wall separation, as well as nonmonotonic dependence of the critical density and the liquid density at coexistence upon wall separation. Additional studies of the ST2 model of water show similar behavior, which suggests that these are quite general properties of confined fluids.

  5. Vapor-Liquid Sol-Gel Approach to Fabricating Highly Durable and Robust Superhydrophobic Polydimethylsiloxane@Silica Surface on Polyester Textile for Oil-Water Separation.

    Science.gov (United States)

    Su, Xiaojing; Li, Hongqiang; Lai, Xuejun; Zhang, Lin; Wang, Jing; Liao, Xiaofeng; Zeng, Xingrong

    2017-08-23

    Large-scale fabrication of superhydrophobic surfaces with excellent durability by simple techniques has been of considerable interest for its urgent practical application in oil-water separation in recent years. Herein, we proposed a facile vapor-liquid sol-gel approach to fabricating highly durable and robust superhydrophobic polydimethylsiloxane@silica surfaces on the cross-structure polyester textiles. Scanning electron microscopy and Fourier transform infrared spectroscopy demonstrated that the silica generated from the hydrolysis-condensation of tetraethyl orthosilicate (TEOS) gradually aggregated at microscale driven by the extreme nonpolar dihydroxyl-terminated polydimethylsiloxane (PDMS(OH)). This led to construction of hierarchical roughness and micronano structures of the superhydrophobic textile surface. The as-fabricated superhydrophobic textile possessed outstanding durability in deionized water, various solvents, strong acid/base solutions, and boiling/ice water. Remarkably, the polyester textile still retained great water repellency and even after ultrasonic treatment for 18 h, 96 laundering cycles, and 600 abrasion cycles, exhibiting excellent mechanical robustness. Importantly, the superhydrophobic polyester textile was further applied for oil-water separation as absorption materials and/or filter pipes, presenting high separation efficiency and great reusability. Our method to construct superhydrophobic textiles is simple but highly efficient; no special equipment, chemicals, or atmosphere is required. Additionally, no fluorinated slianes and organic solvents are involved, which is very beneficial for environment safety and protection. Our findings conceivably stand out as a new tool to fabricate organic-inorganic superhydrophobic surfaces with strong durability and robustness for practical applications in oil spill accidents and industrial sewage emission.

  6. The non-Newtonian heat and mass transport of He 2 in porous media used for vapor-liquid phase separation. Ph.D. Thesis

    Science.gov (United States)

    Yuan, S. W. K.

    1985-01-01

    This investigation of vapor-liquid phase separation (VLPS) of He 2 is related to long-term storage of cryogenic liquid. The VLPS system utilizes porous plugs in order to generate thermomechanical (thermo-osmotic) force which in turn prevents liquid from flowing out of the cryo-vessel (e.g., Infrared Astronomical Satellite). An apparatus was built and VLPS data were collected for a 2 and a 10 micrometer sintered stainless steel plug and a 5 to 15 micrometer sintered bronze plug. The VLPS data obtained at high temperature were in the nonlinear turbulent regime. At low temperature, the Stokes regime was approached. A turbulent flow model was developed, which provides a phenomenological description of the VLPS data. According to the model, most of the phase separation data are in the turbulent regime. The model is based on concepts of the Gorter-Mellink transport involving the mutual friction known from the zero net mass flow (ZNMF) studies. The latter had to be modified to obtain agreement with the present experimental VLPS evidence. In contrast to the well-known ZNMF mode, the VLPS results require a geometry dependent constant (Gorter-Mellink constant). A theoretical interpretation of the phenomenological equation for the VLPS data obtained, is based on modelling of the dynamics of quantized vortices proposed by Vinen. In extending Vinen's model to the VLPS transport of He 2 in porous media, a correlation between the K*(GM) and K(p) was obtained which permits an interpretation of the present findings. As K(p) is crucial, various methods were introduced to measure the permeability of the porous media at low temperatures. Good agreement was found between the room temperature and the low temperature K(p)-value of the plugs.

  7. International Space Station (ISS) Oxygen High Pressure Storage Management

    Science.gov (United States)

    Lewis, John R.; Dake, Jason; Cover, John; Leonard, Dan; Bohannon, Carl

    2004-01-01

    High pressure oxygen onboard the ISS provides support for Extra Vehicular Activities (EVA) and contingency metabolic support for the crew. This high pressure 02 is brought to the ISS by the Space Shuttle and is transferred using the Oxygen Recharge Compressor Assembly (ORCA). There are several drivers that must be considered in managing the available high pressure 02 on the ISS. The amount of O2 the Shuttle can fly up is driven by manifest mass limitations, launch slips, and on orbit Shuttle power requirements. The amount of 02 that is used from the ISS high pressure gas tanks (HPGT) is driven by the number of Shuttle docked and undocked EVAs, the type of EVA prebreath protocol that is used and contingency use of O2 for metabolic support. Also, the use of the ORCA must be managed to optimize its life on orbit and assure that it will be available to transfer the planned amount of O2 from the Shuttle. Management of this resource has required long range planning and coordination between Shuttle manifest on orbit plans. To further optimize the situation hardware options have been pursued.

  8. Effect of high pressure on physicochemical properties of meat.

    Science.gov (United States)

    Buckow, Roman; Sikes, Anita; Tume, Ron

    2013-01-01

    The application of high pressure offers some interesting opportunities in the processing of muscle-based food products. It is well known that high-pressure processing can prolong the shelf life of meat products in addition to chilling but the pressure-labile nature of protein systems limits the commercial range of applications. High pressure can affect the texture and gel-forming properties of myofibrillar proteins and, hence, has been suggested as a physical and additive-free alternative to tenderize and soften or restructure meat and fish products. However, the rate and magnitude at which pressure and temperature effects take place in muscles are variable and depend on a number of circumstances and conditions that are still not precisely known. This review provides an overview of the current knowledge of the effects of high pressure on muscle tissue over a range of temperatures as it relates to meat texture, microstructure, color, enzymes, lipid oxidation, and pressure-induced gelation of myofibrillar proteins.

  9. High pressure synthesis of BiS2

    DEFF Research Database (Denmark)

    Søndergaard-Pedersen, Simone; Nielsen, Morten Bormann; Bremholm, Martin

    High pressure synthesis is an important method in the search for new compounds that in many cases can be quenched to ambient conditions. Therefore high pressure syntheses push the boundaries of solid state chemistry. There is a large current interest in the metal dichalcogenides with their unique....... The possibilities of using high pressure synthesis to discover new phases in the Bi-S binary system were investigated as early as the 1960’s.4 The research led to discovery of a compound with BiS2 stoichiometry, but no structure solution of BiS2 was reported. A reason behind making this new phase is to study...... the physical properties since the related compound Bi2S3 is known to be a thermoelectric material.5 In this research the BiS2 compound was synthesized by a high pressure and high temperature method using a multi-anvil large volume press and the structure was solved by single crystal diffraction. The structure...

  10. Pyrolysis oil upgrading by high pressure thermal treatment

    NARCIS (Netherlands)

    Miguel Mercader, de F.; Groeneveld, M.J.; Kersten, S.R.A.; Venderbosch, R.H.; Hogendoorn, J.A.

    2010-01-01

    High pressure thermal treatment (HPTT) is a new process developed by BTG and University of Twente with the potential to economically reduce the oxygen and water content of oil obtained by fast pyrolysis (pyrolysis oil), properties that currently complicate its co-processing in standard refineries. D

  11. High-pressure ignition plasma torch for aerospace testing facilities

    Science.gov (United States)

    Yusupov, D. I.; Kulikov, Yu M.; Gadzhiev, M. Kh; Tyuftyaev, A. S.; Son, E. E.

    2016-11-01

    The present paper discusses the issues of implementation of high-pressure ignition plasma torch in terms of discharge phenomena in compressed gases, dense nitrogen plasma properties and stable arcing power requirements. Contact ignition has been tested in a pressure range p = 1-25 bar and has proved to be a reliable solution for pilot arc burning.

  12. High pressure CO hydrogenation over bimetallic Pt-Co catalysts

    DEFF Research Database (Denmark)

    Christensen, Jakob Munkholt; Medford, Andrew James; Studt, Felix

    2014-01-01

    The potential of bimetallic Pt-Co catalysts for production of higher alcohols in high pressure CO hydrogenation has been assessed. Two catalysts (Pt3Co/SiO2 and PtCo/SiO2) were tested, and the existing literature on CO hydrogenation over Pt-Co catalysts was reviewed. It is found that the catalyst...

  13. High-pressure applications in medicine and pharmacology

    Energy Technology Data Exchange (ETDEWEB)

    Silva, Jerson L; Foguel, Debora; Suarez, Marisa; Gomes, Andre M O; Oliveira, Andrea C [Centro Nacional de Ressonancia Magnetica Nuclear, Departamento de Bioquimica Medica, Instituto de Ciencias Biomedicas, Universidade Federal do Rio de Janeiro, Rio de Janeiro, RJ 21941-590 (Brazil)

    2004-04-14

    High pressure has emerged as an important tool to tackle several problems in medicine and biotechnology. Misfolded proteins, aggregates and amyloids have been studied, which point toward the understanding of the protein misfolding diseases. High hydrostatic pressure (HHP) has also been used to dissociate non-amyloid aggregates and inclusion bodies. The diverse range of diseases that result from protein misfolding has made this theme an important research focus for pharmaceutical and biotech companies. The use of high pressure promises to contribute to identifying the mechanisms behind these defects and creating therapies against these diseases. High pressure has also been used to study viruses and other infectious agents for the purpose of sterilization and in the development of vaccines. Using pressure, we have detected the presence of a ribonucleoprotein intermediate, where the coat protein is partially unfolded but bound to RNA. These intermediates are potential targets for antiviral compounds. The ability of pressure to inactivate viruses, prions and bacteria has been evaluated with a view toward the applications of vaccine development and virus sterilization. Recent studies demonstrate that pressure causes virus inactivation while preserving the immunogenic properties. There is increasing evidence that a high-pressure cycle traps a virus in the 'fusion intermediate state', not infectious but highly immunogenic.

  14. Computational modeling of high pressure combustion mechanism in scram accelerator

    Energy Technology Data Exchange (ETDEWEB)

    Choi, J.Y. [Pusan Nat. Univ. (Korea); Lee, B.J. [Pusan Nat. Univ. (Korea); Agency for Defense Development, Taejon (Korea); Jeung, I.S. [Pusan Nat. Univ. (Korea); Seoul National Univ. (Korea). Dept. of Aerospace Engineering

    2000-11-01

    A computational study was carried out to analyze a high-pressure combustion in scram accelerator. Fluid dynamic modeling was based on RANS equations for reactive flows, which were solved in a fully coupled manner using a fully implicit-upwind TVD scheme. For the accurate simulation of high-pressure combustion in ram accelerator, 9-species, 25-step fully detailed reaction mechanism was incorporated with the existing CFD code previously used for the ram accelerator studies. The mechanism is based on GRI-Mech. 2.11 that includes pressure-dependent reaction rate formulations indispensable for the correct prediction of induction time in high-pressure environment. A real gas equation of state was also included to account for molecular interactions and real gas effects of high-pressure gases. The present combustion modeling is compared with previous 8-step and 19-step mechanisms with ideal gas assumption. The result shows that mixture ignition characteristics are very sensitive to the combustion mechanisms, and different mechanism results in different reactive flow-field characteristics that have a significant relevance to the operation mode and the performance of scram accelerator. (orig.)

  15. Horizontal high-pressure air injection well construction and operation

    Energy Technology Data Exchange (ETDEWEB)

    Hume, J. [Continental Resources Inc., ND (United States)

    2005-07-01

    This paper discussed the design and operational challenges of a horizontal high-pressure air injection well currently in use at the Cedar Hill Red River B field in North Dakota. The field was developed in 1994, using horizontal wells oriented from the northeast to the southwest corners of each section on 640 acre spacing. In March of 2001, the field was unitized resulting in a horizontal waterflood project and a 320 acre horizontal high pressure air injection project. Extreme temperatures and pressures occurring in the reservoir from the combustion processes associated with high pressure air injection have resulted in several challenges. Reservoir and fluid properties of the field were presented, as well as a type log. Details of the Buffalo and Cedar Hills field were also provided, with a comparison of horizontal and vertical patterns. A light oil displacement process was reviewed, with details of tubing leak corrosion, packer seal and detonation failures. Burn front exposure to casing was discussed, and a wellbore diagram was provided. Various horizontal conversions were discussed. A description of the Cedar Hills Compressor Station and compression trains was provided. It was concluded that knowledge gained from 25 years of vertical high pressure air injection experience has been successfully incorporated to create a safe and durable design. 1 tab., 16 figs.

  16. Ultra-high pressure water jet: Baseline report

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1997-07-31

    The ultra-high pressure waterjet technology was being evaluated at Florida International University (FIU) as a baseline technology. In conjunction with FIU`s evaluation of efficiency and cost, this report covers the evaluation conducted for safety and health issues. It is a commercially available technology and has been used for various projects at locations throughout the country. The ultra-high pressure waterjet technology acts as a cutting tool for the removal of surface substrates. The Husky{trademark} pump feeds water to a lance that directs the high pressure water at the surface to be removed. The safety and health evaluation during the testing demonstration focused on two main areas of exposure. These were dust and noise. The dust exposure was found to be minimal, which would be expected due to the wet environment inherent in the technology, but noise exposure was at a significant level. Further testing for noise is recommended because of the outdoor environment where the testing demonstration took place. In addition, other areas of concern found were arm-hand vibration, ergonomics, heat stress, tripping hazards, electrical hazards, lockout/tagout, fall hazards, slipping hazards, hazards associated with the high pressure water, and hazards associated with air pressure systems.

  17. Pneumomediastinum following high pressure air injection to the hand.

    LENUS (Irish Health Repository)

    Kennedy, J

    2012-02-01

    We present the case of a patient who developed pneumomediastinum after high pressure air injection to the hand. To our knowledge this is the first reported case of pneumomediastinum where the gas injection site was the thenar eminence. Fortunately the patient recovered with conservative management.

  18. A High Pressure Flowing Oil Switch For Gigawatt, Repetitive Applications

    Science.gov (United States)

    2005-06-01

    modulator is used to pulse charge the PFL. The modulator consists of a hydrogen thyratron , a capacitor bank, and a snubber network as shown in Figure...20, no. 3, pp. 383-392, June 1992. [3] J. Leckbee, R. Curry, K. McDonald, R. Cravey, and A. Grimmis, “An advanced model of a high pressure liquid

  19. High-pressure applications in medicine and pharmacology

    Science.gov (United States)

    Silva, Jerson L.; Foguel, Debora; Suarez, Marisa; Gomes, Andre M. O.; Oliveira, Andréa C.

    2004-04-01

    High pressure has emerged as an important tool to tackle several problems in medicine and biotechnology. Misfolded proteins, aggregates and amyloids have been studied, which point toward the understanding of the protein misfolding diseases. High hydrostatic pressure (HHP) has also been used to dissociate non-amyloid aggregates and inclusion bodies. The diverse range of diseases that result from protein misfolding has made this theme an important research focus for pharmaceutical and biotech companies. The use of high pressure promises to contribute to identifying the mechanisms behind these defects and creating therapies against these diseases. High pressure has also been used to study viruses and other infectious agents for the purpose of sterilization and in the development of vaccines. Using pressure, we have detected the presence of a ribonucleoprotein intermediate, where the coat protein is partially unfolded but bound to RNA. These intermediates are potential targets for antiviral compounds. The ability of pressure to inactivate viruses, prions and bacteria has been evaluated with a view toward the applications of vaccine development and virus sterilization. Recent studies demonstrate that pressure causes virus inactivation while preserving the immunogenic properties. There is increasing evidence that a high-pressure cycle traps a virus in the 'fusion intermediate state', not infectious but highly immunogenic.

  20. Pneumomediastinum following high pressure air injection to the hand.

    LENUS (Irish Health Repository)

    Kennedy, J

    2010-04-01

    We present the case of a patient who developed pneumomediastinum after high pressure air injection to the hand. To our knowledge this is the first reported case of pneumomediastinum where the gas injection site was the thenar eminence. Fortunately the patient recovered with conservative management.

  1. Advantages of high pressure sterilisation on quality of food products

    NARCIS (Netherlands)

    Matser, A.M.; Krebbers, B.; Berg, van den R.W.; Bartels, P.V.

    2004-01-01

    High pressure processing can be used for sterilisation of food products if applied at elevated temperatures and using the temperature increase due to adiabatic compression. By choosing the appropriate process conditions, it is possible to completely inactivate both vegetative cells and microbial spo

  2. Screening of hydrogen storage media applying high pressure thermogravimetry

    DEFF Research Database (Denmark)

    Bentzen, J.J.; Pedersen, Allan Schrøder; Kjøller, J.

    2001-01-01

    A number of commercially available hydride-forming alloys of the MmNi5–xSnx (Mm=mischmetal, a mixture of lanthanides) type were examined using a high pressure, high temperature microbalance,scanning electron microscopy and X-ray diffraction. Activation conditions, reversible storage capacity, wor...

  3. Operating mode of high pressure straws with high spatial resolution

    CERN Document Server

    Davkov, K I; Peshekhonov, V D; Cholakov, V D

    2013-01-01

    The article presents results of studying the operating mode of thin-walled drift tubes (straws) at flushing it with a high-pressure gas mixture, which allowed obtaining extremely high spatial resolution for straw detectors. The results of studying the radiation ageing of straws operating in this mode are also described.

  4. Modeling Study of High Pressure and High Temperature Reservoir Fluids

    DEFF Research Database (Denmark)

    Varzandeh, Farhad

    to 250 °C and 2400 bar, in the deep petroleum reservoirs. Furthermore, many of these deep reservoirs are found offshore, including the North Sea and the Gulf of Mexico, making the development even more risky. On the other hand, development of these high pressure high temperature (HPHT) fields can...

  5. A high-pressure MWPC detector for crystallography

    DEFF Research Database (Denmark)

    Ortuno-Prados, F.; Bazzano, A.; Berry, A.;

    1999-01-01

    The application of the Multi-Wire Proportional Counter (MWPC) as a potential detector for protein crystallography and other wide-angle diffraction experiments is presented. Electrostatic problems found with our large area MWPC when operated at high pressure are discussed. We suggest that a solution...

  6. Major vascular injury from high-pressure water jet.

    Science.gov (United States)

    Harvey, R L; Ashley, D A; Yates, L; Dalton, M L; Solis, M M

    1996-01-01

    High-pressure water jets are used in industry as a cleaning and cutting tool. Penetrating injuries by these devices can produce minimal external evidence of extensive internal damage. We report a literature review and the case of a limb-threatening injury to the lower extremity caused by such a device.

  7. Investigation of Acrylic Acid at High Pressure using Neutron Diffraction

    DEFF Research Database (Denmark)

    Johnston, Blair F.; Marshall, William G.; Parsons, Simon

    2014-01-01

    This article details the exploration of perdeuterated acrylic acid at high pressure using neutron diffraction. The structural changes that occur in acrylic acid-d4 are followed via diffraction and rationalised using the Pixel method. Acrylic acid undergoes a reconstructive phase transition to a n...

  8. Investigation of Methacrylic Acid at High Pressure Using Neutron Diffraction

    DEFF Research Database (Denmark)

    Marshall, William G.; Urquhart, Andrew; Oswald, Iain D. H.

    2015-01-01

    This article shows that pressure can be a low-intensity route to the synthesis of polymethacrylic acid. The exploration of perdeuterated methacrylic acid at high pressure using neutron diffraction reveals that methacrylic acid exhibits two polymorphic phase transformations at relatively low press...

  9. Pulse Radiolysis at High Temperatures and High Pressures

    DEFF Research Database (Denmark)

    Christensen, H.; Sehested, Knud

    1981-01-01

    A set-up enabling pulse radiolysis measurements at high temperatures (up to 320°C) and high pressures (up to 140 bar) has been constructed in collaboration between Risö National Laboratory and Studsvik Energiteknik. The cell has been used for experiments with aqueous solutions with the purpose...

  10. Temperature control for high pressure processes up to 1400 MPa

    Science.gov (United States)

    Reineke, K.; Mathys, A.; Heinz, V.; Knorr, D.

    2008-07-01

    Pressure- assisted sterilisation is an emerging technology. Hydrostatic high pressure can reduce the thermal load of the product and this allows quality retention in food products. To guarantee the safety of the sterilisation process it is necessary to investigate inactivation kinetics especially of bacterial spores. A significant roll during the inactivation of microorganisms under high pressure has the thermodynamic effect of the adiabatic heating. To analyse the individual effect of pressure and temperature on microorganism inactivation an exact temperature control of the sample to reach ideal adiabatic conditions and isothermal dwell times is necessary. Hence a heating/cooling block for a high pressure unit (Stansted Mini-Food-lab; high pressure capillary with 300 μL sample volume) was constructed. Without temperature control the sample would be cooled down during pressure built up, because of the non-adiabatic heating of the steel made vessel. The heating/cooling block allows an ideal adiabatic heat up and cooling of the pressure vessel during compression and decompression. The high pressure unit has a pressure build-up rate up to 250 MPa s-1 and a maximum pressure of 1400 MPa. Sebacate acid was chosen as pressure transmitting medium because it had no phase shift over the investigate pressure and temperature range. To eliminate the temperature difference between sample and vessel during compression and decompression phase, the mathematical model of the adiabatic heating/cooling of water and sebacate acid was implemented into a computational routine, written in Test Point. The calculated temperature is the setpoint of the PID controller for the heating/cooling block. This software allows an online measurement of the pressure and temperature in the vessel and the temperature at the outer wall of the vessel. The accurate temperature control, including the model of the adiabatic heating opens up the possibility to realise an ideal adiabatic heating and cooling as

  11. Temperature control for high pressure processes up to 1400 MPa

    Energy Technology Data Exchange (ETDEWEB)

    Reineke, K; Mathys, A; Knorr, D [Berlin University of Technology, Department of Food Biotechnology and Food Process Engineering, Koenigin-Luise-Str. 22, D-14195 Berlin (Germany); Heinz, V [German Institute of Food Technology, p. o. box: 1165, D-49601, Quackenbrueck (Germany)], E-mail: alexander.mathys@tu-berlin.de

    2008-07-15

    Pressure- assisted sterilisation is an emerging technology. Hydrostatic high pressure can reduce the thermal load of the product and this allows quality retention in food products. To guarantee the safety of the sterilisation process it is necessary to investigate inactivation kinetics especially of bacterial spores. A significant roll during the inactivation of microorganisms under high pressure has the thermodynamic effect of the adiabatic heating. To analyse the individual effect of pressure and temperature on microorganism inactivation an exact temperature control of the sample to reach ideal adiabatic conditions and isothermal dwell times is necessary. Hence a heating/cooling block for a high pressure unit (Stansted Mini-Food-lab; high pressure capillary with 300 {mu}L sample volume) was constructed. Without temperature control the sample would be cooled down during pressure built up, because of the non-adiabatic heating of the steel made vessel. The heating/cooling block allows an ideal adiabatic heat up and cooling of the pressure vessel during compression and decompression. The high pressure unit has a pressure build-up rate up to 250 MPa s{sup -1} and a maximum pressure of 1400 MPa. Sebacate acid was chosen as pressure transmitting medium because it had no phase shift over the investigate pressure and temperature range. To eliminate the temperature difference between sample and vessel during compression and decompression phase, the mathematical model of the adiabatic heating/cooling of water and sebacate acid was implemented into a computational routine, written in Test Point. The calculated temperature is the setpoint of the PID controller for the heating/cooling block. This software allows an online measurement of the pressure and temperature in the vessel and the temperature at the outer wall of the vessel. The accurate temperature control, including the model of the adiabatic heating opens up the possibility to realise an ideal adiabatic heating and

  12. Ignition during hydrogen release from high pressure into the atmosphere

    Science.gov (United States)

    Oleszczak, P.; Wolanski, P.

    2010-12-01

    The first investigations concerned with a problem of hydrogen jet ignition, during outflow from a high-pressure vessel were carried out nearly 40 years ago by Wolanski and Wojcicki. The research resulted from a dramatic accident in the Chorzow Chemical Plant Azoty, where the explosion of a synthesis gas made up of a mixture composed of three moles of hydrogen per mole of nitrogen, at 300°C and 30 MPa killed four people. Initial investigation had excluded potential external ignition sources and the main aim of the research was to determine the cause of ignition. Hydrogen is currently considered as a potential fuel for various vehicles such as cars, trucks, buses, etc. Crucial safety issues are of potential concern, associated with the storage of hydrogen at a very high pressure. Indeed, the evidence obtained nearly 40 years ago shows that sudden rupture of a high-pressure hydrogen storage tank or other component can result in ignition and potentially explosion. The aim of the present research is identification of the conditions under which hydrogen ignition occurs as a result of compression and heating of the air by the shock wave generated by discharge of high-pressure hydrogen. Experiments have been conducted using a facility constructed in the Combustion Laboratory of the Institute of Heat Engineering, Warsaw University of Technology. Tests under various configurations have been performed to determine critical conditions for occurrence of high-pressure hydrogen ignition. The results show that a critical pressure exists, leading to ignition, which depends mainly on the geometric configuration of the outflow system, such as tube diameter, and on the presence of obstacles.

  13. High Pressure Materials Research: Novel Extended Phases of Molecular Triatomics

    Energy Technology Data Exchange (ETDEWEB)

    Yoo, C

    2004-05-26

    Application of high pressure significantly alters the interatomic distance and thus the nature of intermolecular interaction, chemical bonding, molecular configuration, crystal structure, and stability of solid [1]. With modern advances in high-pressure technologies [2], it is feasible to achieve a large (often up to a several-fold) compression of lattice, at which condition material can be easily forced into a new physical and chemical configuration [3]. The high-pressure thus offers enhanced opportunities to discover new phases, both stable and metastable ones, and to tune exotic properties in a wide-range of atomistic length scale, substantially greater than (often being several orders of) those achieved by other thermal (varying temperatures) and chemical (varying composition or making alloys) means. Simple molecular solids like H{sub 2}, C, CO{sub 2}, N{sub 2}, O{sub 2}, H{sub 2}O, CO, NH{sub 3}, and CH{sub 4} are bounded by strong covalent intramolecular bonds, yet relatively weak intermolecular bonds of van der Waals and/or hydrogen bonds. The weak intermolecular bonds make these solids highly compressible (i.e., low bulk moduli typically less than 10 GPa), while the strong covalent bonds make them chemically inert at least initially at low pressures. Carbon-carbon single bonds, carbon-oxygen double bonds and nitrogen-nitrogen triple bonds, for example, are among the strongest. These molecular forms are, thus, often considered to remain stable in an extended region of high pressures and high temperatures. High stabilities of these covalent molecules are also the basis of which their mixtures are often presumed to be the major detonation products of energetic materials as well as the major constituents of giant planets. However, their physical/chemical stabilities are not truly understood at those extreme pressure-temperature conditions. In fact, an increasing amount of experimental evidences contradict the assumed stability of these materials at high

  14. Research on viscosity of metal at high pressure

    Science.gov (United States)

    Li, Y.; Liu, F.; Ma, X.; Zhang, M.

    2016-11-01

    A new experimental technique, the flyer-impact method, is proposed in this article to investigate the viscosity coefficient of shocked metals. In this technique, a shock wave with a sinusoidal perturbation on the front is induced by the sinusoidal profile of the impact surface of the sample by use of a two-stage light-gas gun, and the oscillatory damping process of the perturbation amplitude is monitored by electric pins. The damping processes of aluminum at 78 and 101 GPa and iron at 159 and 103 GPa are obtained by this technique, which supplement the existing data by measuring the viscosity coefficient via a dynamic high-pressure method. Applying the formula of Miller and Ahrens to fit the experimental data, the shear viscosity coefficients of aluminum at 78 and 101 GPa are 1350 ± 500 and 1200 ± 500 Pa s, respectively, and those of iron at 159 and 103 GPa are 1150 ± 1000 and 4800 ± 1000 Pa s, respectively. The values measured by the flyer-impact method, approximately 103 Pa s, are consistent with those measured by Sakharov's method, while still greatly differing from those measured by static high-pressure methods. In dynamic high-pressure experiments, the shear viscosity is related to dislocation motion in the solid material, while that in static high-pressure experiments is related to the diffusion motion of atoms or molecules in liquids. Therefore, there are different physical meanings of shear viscosity in dynamic and static high-pressure experiments, and there is no comparability among these results.

  15. Experiments on aerosol removal by high-pressure water spray

    Energy Technology Data Exchange (ETDEWEB)

    Corno, Ada del, E-mail: delcorno@rse-web.it [RSE, Power Generation Technologies and Materials Dept, via Rubattino 54, I-20134 Milano (Italy); Morandi, Sonia, E-mail: morandi@rse-web.it [RSE, Power Generation Technologies and Materials Dept, via Rubattino 54, I-20134 Milano (Italy); Parozzi, Flavio, E-mail: parozzi@rse-web.it [RSE, Power Generation Technologies and Materials Dept, via Rubattino 54, I-20134 Milano (Italy); Araneo, Lucio, E-mail: lucio.araneo@polimi.it [Politecnico di Milano, Department of Energy, via Lambruschini 4A, I-20156 Milano (Italy); CNR-IENI, via Cozzi 53, I-20125 Milano (Italy); Casella, Francesco, E-mail: francesco2.casella@mail.polimi.it [Politecnico di Milano, Department of Energy, via Lambruschini 4A, I-20156 Milano (Italy)

    2017-01-15

    Highlights: • Experimental research to measure the efficiency of high-pressure sprays in capturing aerosols if applied to a filtered containment venting system in case of severe accident. • Cloud of monodispersed SiO{sub 2} particles with sizes 0.5 or 1.0 μm and initial concentration in the range 2–90 mg/m{sup 3}. • Carried out in a chamber 0.5 × 1.0 m and 1.5 m high, with transparent walls equipped with a high pressure water spray with single nozzle. • Respect to low-pressure sprays, removal efficiency turned out significant: the half-life for 1 μm particles with a removal high-pressure spray system is orders of magnitude shorter than that with a low-pressure sprays system. - Abstract: An experimental research was managed in the framework of the PASSAM European Project to measure the efficiency of high-pressure sprays in capturing aerosols when applied to a filtered containment venting system in case of severe accident. The campaign was carried out in a purposely built facility composed by a scrubbing chamber 0.5 × 1.0 m and 1.5 m high, with transparent walls to permit the complete view of the aerosol removal process, where the aerosol was injected to form a cloud of specific particle concentration. The chamber was equipped with a high pressure water spray system with a single nozzle placed on its top. The test matrix consisted in the combination of water pressure injections, in the range 50–130 bar, on a cloud of monodispersed SiO{sub 2} particles with sizes 0.5 or 1.0 μm and initial concentration ranging between 2 and 99 mg/m{sup 3}. The spray was kept running for 2 min and the efficiency of the removal was evaluated, along the test time, using an optical particle sizer. With respect to low-pressure sprays, the removal efficiency turned out much more significant: the half-life for 1 μm particles with a removal high-pressure spray system is orders of magnitude shorter than that with a low-pressure spray system. The highest removal rate was

  16. High-Pressure Microscopy for Studying Molecular Motors.

    Science.gov (United States)

    Nishiyama, Masayoshi

    2015-01-01

    Movement is a fundamental characteristic of all living things. This biogenic function is carried out by various nanometer-sized molecular machines. Molecular motor is a typical molecular machinery in which the characteristic features of proteins are integrated; these include enzymatic activity, energy conversion, molecular recognition and self-assembly. These biologically important reactions occur with the association of water molecules that surround the motors. Applied pressures can alter the intermolecular interactions between the motors and water. In this chapter we describe the development of a high-pressure microscope and a new motility assay that enables the visualization of the motility of molecular motors under conditions of high-pressure. Our results demonstrate that applied pressure dynamically changes the motility of molecular motors such as kinesin, F1-ATPase and bacterial flagellar motors.

  17. Equation of state of liquid Indium under high pressure

    Directory of Open Access Journals (Sweden)

    Huaming Li

    2015-09-01

    Full Text Available We apply an equation of state of a power law form to liquid Indium to study its thermodynamic properties under high temperature and high pressure. Molar volume of molten indium is calculated along the isothermal line at 710K within good precision as compared with the experimental data in an externally heated diamond anvil cell. Bulk modulus, thermal expansion and internal pressure are obtained for isothermal compression. Other thermodynamic properties are also calculated along the fitted high pressure melting line. While our results suggest that the power law form may be a better choice for the equation of state of liquids, these detailed predictions are yet to be confirmed by further experiment.

  18. High pressure differential conductance measurements of (Pb,Sn)Se

    Science.gov (United States)

    Paul, Tiffany; Vangennep, Derrick; Jackson, Daniel; Biswas, Amlan; Hamlin, James

    Topological transitions have been recognized as a new type of quantum phase transition. Recently, a number of papers have reported scanning tunneling microscope (STM) measurements of the Landau level spectra of topologically non-trivial materials. Such measurements can offer substantial insight into the nature of the transition between topologically distinct phases. Although applied pressure represents an attractive means to drive a topological quantum phase transition, STM measurements can not be performed under high pressure conditions. In this talk, I will discuss our recent attempts to observe Landau level spectra in compressed (Pb,Sn)Se using differential conductance measurements. Acknowledgements: TAP supported by REU NSF DMR-1461019. Pressure cell development and measurements at high magnetic fields supported by the National High Magnetic Field Laboratory User Collaboration Grants Program. Synthesis, characterization, and high pressure measurements supported by NSF DMR-1453752.

  19. High pressure Moessbauer spectroscopy of perovskite iron oxide

    CERN Document Server

    Nasu, S; Morimoto, S; Kawakami, T; Kuzushita, K; Takano, M

    2003-01-01

    High-pressure sup 5 sup 7 Fe Moessbauer spectroscopy using a diamond anvil cell has been performed for perovskite iron oxides SrFeO sub 3 , CaFeO sub 3 and La sub 1 sub / sub 3 Sr sub 2 sub / sub 3 O sub 3. The charge states and the magnetic dependency to pressure were determined. Pressure magnetic phase diagrams of these perovskite iron oxides are determined up to about 70 GPa. To be clear the magnetic ordered state, they are measured up to 7.8 T external magnetic fields at 4.5K. The phase transition of these perovskite oxides to ferromagnetisms with high magnetic ordered temperature is observed. In higher pressure, high spin-low spin transition of oxides besides CaFeO sub 3 is generated. The feature of Moessbauer spectroscopy, perovskite iron oxide and Moessbauer spectroscopy under high pressure are explained. (S.Y.)

  20. Electrical Resistivity and Thermodynamic Properties of Iron Under High Pressure

    Science.gov (United States)

    Hieu, Ho Khac; Hai, Tran Thi; Hong, Nguyen Thi; Sang, Ngo Dinh; Tuyen, Nguyen Viet

    2017-03-01

    In this work, the electrical resistivity and thermodynamic properties of iron under high pressure have been investigated by using the semi-empirical approach. The recently well-established Grüneisen parameter expressions have been applied to derive the Debye frequency and temperature under compression. Using these results combined with the Bloch-Grüneisen law, the resistivity of iron has also been determined up to Earth's core pressures. We show that the electrical resistivity diminished gradually with pressure and saturates at high pressure. Our model gives low electrical resistivity values which are in agreement with the recent experimental measurements. The low resistivity may be attributed to the well-known resistivity saturation effect at high temperature, which was not considered in earlier models of core conductivity.

  1. Landmine Detection and Discrimination Using High-Pressure Waterjets

    Directory of Open Access Journals (Sweden)

    Beetner Daryl G

    2004-01-01

    Full Text Available Methods of locating and identifying buried landmines using high-pressure waterjets were investigated. Methods were based on the sound produced when the waterjet strikes a buried object. Three classification techniques were studied, based on temporal, spectral, and a combination of temporal and spectral approaches using weighted density distribution functions, a maximum likelihood approach, and hidden Markov models, respectively. Methods were tested with laboratory data from low-metal content simulants and with field data from inert real landmines. Results show that the sound made when the waterjet hit a buried object could be classified with a 90% detection rate and an 18% false alarm rate. In a blind field test using 3 types of harmless objects and 7 types of landmines, buried objects could be accurately classified as harmful or harmless 60%–90% of the time. High-pressure waterjets may serve as a useful companion to conventional detection and classification methods.

  2. Chemical Vapor Deposition at High Pressure in a Microgravity Environment

    Science.gov (United States)

    McCall, Sonya; Bachmann, Klaus; LeSure, Stacie; Sukidi, Nkadi; Wang, Fuchao

    1999-01-01

    In this paper we present an evaluation of critical requirements of organometallic chemical vapor deposition (OMCVD) at elevated pressure for a channel flow reactor in a microgravity environment. The objective of using high pressure is to maintain single-phase surface composition for materials that have high thermal decomposition pressure at their optimum growth temperature. Access to microgravity is needed to maintain conditions of laminar flow, which is essential for process analysis. Based on ground based observations we present an optimized reactor design for OMCVD at high pressure and reduced gravity. Also, we discuss non-intrusive real-time optical monitoring of flow dynamics coupled to homogeneous gas phase reactions, transport and surface processes. While suborbital flights may suffice for studies of initial stages of heteroepitaxy experiments in space are essential for a complete evaluation of steady-state growth.

  3. High pressure elasticity and thermal properties of depleted uranium

    Science.gov (United States)

    Jacobsen, M. K.; Velisavljevic, N.

    2016-04-01

    Studies of the phase diagram of uranium have revealed a wealth of high pressure and temperature phases. Under ambient conditions the crystal structure is well defined up to 100 gigapascals (GPa), but very little information on thermal conduction or elasticity is available over this same range. This work has applied ultrasonic interferometry to determine the elasticity, mechanical, and thermal properties of depleted uranium to 4.5 GPa. Results show general strengthening with applied load, including an overall increase in acoustic thermal conductivity. Further implications are discussed within. This work presents the first high pressure studies of the elasticity and thermal properties of depleted uranium metal and the first real-world application of a previously developed containment system for making such measurements.

  4. Is high-pressure water the cradle of life?

    Energy Technology Data Exchange (ETDEWEB)

    Bassez, Marie-Paule [Universite de Strasbourg-3, Departement Chimie, 72 route du Rhin, 67400 Illkirch (France)

    2003-06-25

    Several theories have been proposed for the synthesis of prebiotic molecules. This letter shows that the structure of supercritical water, or high-pressure water, could trigger prebiotic synthesis and the origin of life deep in the oceans, in hydrothermal vent systems. Dimer geometries of high-pressure water may have a point of symmetry and a zero dipole moment. Consequently, simple apolar molecules found in submarine hydrothermal vent systems will dissolve in the apolar environment provided by the apolar form of the water dimer. Apolar water could be the medium which helps precursor molecules to concentrate and react more efficiently. The formation of prebiotic molecules could thus be linked to the structure of the water inside chimney nanochannels and cavities where hydrothermal piezochemistry and shock wave chemistry could occur. (letter to the editor)

  5. High Pressure XENON Gamma-Ray Spectrometers for Field Use

    Energy Technology Data Exchange (ETDEWEB)

    David K. Wehe; Zong He; Glenn K. Knoll

    2004-02-16

    This project explored a new concept for high-pressure xenon ionization chambers by replacing the Frisch grid with coplanar grid electrodes similar to those used in wide bandgap semiconductor gamma-ray spectrometers. This work is the first attempt to apply the coplanar grid anode design in a gas ionization chamber in order to achieve to improved energy resolution. Three prototype detectors, two cylindrical and one parallel plate configurations, were built and tested. While the detectors did not demonstrate energy resolutions as good as other high pressure xenon gamma-ray spectrometers, the results demonstrated that the concept of single polarity charge sending using coplanar grid electrodes will work in a gas detector.

  6. Scheelite CaWO{sub 4} at high pressures

    Energy Technology Data Exchange (ETDEWEB)

    Grzechnik, Andrzej [Laboratory of Crystallography, University of Bayreuth, D-95440 Bayreuth (Germany); Crichton, Wilson A [European Synchrotron Radiation Facility, BP 220, F-38043 Grenoble cedex (France); Hanfland, Michael [European Synchrotron Radiation Facility, BP 220, F-38043 Grenoble cedex (France); Smaalen, Sander van [Laboratory of Crystallography, University of Bayreuth, D-95440 Bayreuth (Germany)

    2003-11-05

    The high-pressure room-temperature behaviour of scheelite CaWO{sub 4} (I4{sub 1}/a,Z = 4) is studied using high-resolution synchrotron angle-dispersive x-ray powder diffraction in diamond anvil cells loaded with helium or a mixture of methanol and ethanol as the pressure-transmitting media. At about 10 GPa, there occurs a phase transition to the fergusonite type (I 2/a,Z = 4) without any discontinuity in the pressure dependence of the unit cell volumes. These observations are discussed in relation to the high-pressure-high-temperature systematics of the AMX{sub 4} and AX{sub 2} type compounds.

  7. High pressure ratio cryocooler with integral expander and heat exchanger

    Science.gov (United States)

    Crunkleton, J. A.; Smith, J. L., Jr.; Iwasa, Y.

    A new 1 W, 4.2 K cryocooler is under development that is intended to miniaturize helium temperature refrigeration systems using a high-pressure-ratio Collins-type cycle. The configuration resulted from optimization studies of a saturated vapor compression (SCV) cycle that employs miniature parallel-plate heat exchangers. The basic configuration is a long displacer in a close-fitting, thin-walled cylinder. The displacer-to-cylinder gap is the high-pressure passage of the heat exchanger, and the low-pressure passage is formed by a thin tube over the OD of the cylinder. A solenoid-operated inlet valve admits 40 atm helium to the displacer-to-cylinder gap at room temperature, while the solenoid-operated exhaust valve operates at 4 atm. The single-stage cryocooler produces 1 W of refrigeration at 40 K without precooling and at 20 K with liquid nitrogen precooling.

  8. Tolerance of budding yeast Saccharomyces cerevisiae to ultra high pressure

    Science.gov (United States)

    Shibata, M.; Torigoe, M.; Matsumoto, Y.; Yamamoto, M.; Takizawa, N.; Hada, Y.; Mori, Y.; Takarabe, K.; Ono, F.

    2014-05-01

    Our studies on the tolerance of plants and animals against very high pressure of several GPa have been extended to a smaller sized fungus, the budding yeast Saccharomyces cerevisiae. Several pieces of budding yeast (dry yeast) were sealed in a small teflon capsule with a liquid pressure medium fluorinate, and exposed to 7.5 GPa by using a cubic anvil press. The pressure was kept constant for various duration of time from 2 to 24 h. After the pressure was released, the specimens were brought out from the teflon capsule, and they were cultivated on a potato dextrose agar. It was found that the budding yeast exposed to 7.5 GPa for up to 6 h showed multiplication. However, those exposed to 7.5 GPa for longer than 12 h were found dead. The high pressure tolerance of budding yeast is a little weaker than that of tardigrades.

  9. High pressure phase determination and electronic properties of lithiumamidoborane

    Science.gov (United States)

    Ramzan, M.; Hussain, T.; Ahuja, R.

    2012-09-01

    In this study we report on the high pressure phase of the promising hydrogen storage material lithiumamidoborane (LiNH2BH3), on the basis of density functional theory calculations with generalized gradient approximation. We take the five possible candidate structures, Pbca, Pbcn, Pcca, Pnma, and Pnnm for the high pressure study of LiNH2BH3. The corresponding structures are relaxed with respect to fractional atomic coordinates and cell parameters, with the use of fully self-consistent ab initio electronic structure calculations to get the equilibrium parameters and total energies. Then we compare the energies of these phases and find that Pbcn is the most favorable phase at ≈100 GPa. Then we calculate the structural parameters of this phase. Finally, we calculate the density of states, Bader charge analysis, and corresponding electron density of this phase.

  10. High pressure extraction of phenolic compounds from citrus peels†

    Science.gov (United States)

    Casquete, R.; Castro, S. M.; Villalobos, M. C.; Serradilla, M. J.; Queirós, R. P.; Saraiva, J. A.; Córdoba, M. G.; Teixeira, P.

    2014-10-01

    This study evaluated the effect of high pressure processing on the recovery of high added value compounds from citrus peels. Overall, the total phenolic content in orange peel was significantly (P < .05) higher than that in lemon peel, except when pressure treated at 500 MPa. However, lemon peel demonstrated more antioxidant activity than orange peel. Pressure-treated samples (300 MPa, 10 min; 500 MPa, 3 min) demonstrated higher phenolic content and antioxidant activity comparatively to the control samples. For more severe treatments (500 MPa, 10 min), the phenolic content and antioxidant activity decreased in both lemon and orange peels. This paper was presented at the 8th International Conference on High Pressure Bioscience & Biotechnology (HPBB 2014), in Nantes (France), 15-18 July 2014.

  11. The high-pressure compressibility of B12P2

    Science.gov (United States)

    Gao, Yang; Zhou, Mi; Wang, Haiyan; Ji, Cheng; Whiteley, C. E.; Edgar, J. H.; Liu, Haozhe; Ma, Yanzhang

    2017-03-01

    In situ high pressure synchrotron X-ray diffraction measurements were performed on icosahedral boron phosphide (B12P2) to 43.2 GPa. No structural phase transition occurs over this pressure range. The bulk modulus of B12P2 is KOT = 207 ± 7 GPa with pressure derivative of K'OT = 6.6 ± 0.8 . The structure is most compressible along the chain formed by phosphorus and boron atoms in the crystal structure. It is believed that the compressibility of boron-rich compounds at close to ambient pressure is determined by the boron icosahedral structure, while the inclusive atoms (both boron and non-boron) between the icosahedra determine the high-pressure compressibility and structure stability.

  12. Introduction to high-pressure bioscience and biotechnology.

    Science.gov (United States)

    Bartlett, Douglas H

    2010-02-01

    The manipulation of biological materials using elevated pressure is providing an ever-growing number of opportunities in both the applied and basic sciences. Manipulation of pressure is a useful parameter for enhancing food quality and shelf life; inactivating microbes, viruses, prions, and deleterious enzymes; affecting recombinant protein production; controlling DNA hybridization; and improving vaccine preparation. In biophysics and biochemistry, pressure is used as a tool to study intermediates in protein folding, enzyme kinetics, macromolecular interactions, amyloid fibrous protein aggregation, lipid structural changes, and to discern the role of solvation and void volumes in these processes. Biologists, including many microbiologists, examine the utility and basis of pressure inactivation of cells and cellular processes, and conversely seek to discover how deep-sea life has evolved a preference for high-pressure environments. This introduction and the papers that follow provide information on the nature and promise of the highly interdisciplinary field of high-pressure bioscience and biotechnology (HPBB).

  13. High pressure x-ray diffraction techniques with synchrotron radiation

    Institute of Scientific and Technical Information of China (English)

    刘景

    2016-01-01

    This article summarizes the developments of experimental techniques for high pressure x-ray diffraction (XRD) in diamond anvil cells (DACs) using synchrotron radiation. Basic principles and experimental methods for various diffraction geometry are described, including powder diffraction, single crystal diffraction, radial diffraction, as well as coupling with laser heating system. Resolution in d-spacing of different diffraction modes is discussed. More recent progress, such as extended application of single crystal diffraction for measurements of multigrain and electron density distribution, time-resolved diffraction with dynamic DAC and development of modulated heating techniques are briefl y introduced. The current status of the high pressure beamline at BSRF (Beijing Synchrotron Radiation Facility) and some results are also presented.

  14. High-pressure polymorphism of acetylsalicylic acid (aspirin): Raman spectroscopy

    Science.gov (United States)

    Crowell, Ethan L.; Dreger, Zbigniew A.; Gupta, Yogendra M.

    2015-02-01

    Micro-Raman spectroscopy was used to elucidate the high-pressure polymorphic behavior of acetylsalicylic acid (ASA), an important pharmaceutical compound known as aspirin. Using a diamond anvil cell (DAC), single crystals of the two polymorphic phases of aspirin existing at ambient conditions (ASA-I and ASA-II) were compressed to 10 GPa. We found that ASA-I does not transform to ASA-II, but instead transforms to a new phase (ASA-III) above ∼2 GPa. It is demonstrated that this transformation primarily introduces structural changes in the bonding and arrangement of the acetyl groups and is reversible upon the release of pressure. In contrast, a less dense ASA-II shows no transition in the pressure range studied, though it appears to exhibit a disordered structure above 7 GPa. Our results suggest that ASA-III is the most stable polymorph of aspirin at high pressures.

  15. High pressure intensification of cassava resistant starch (RS3) yields.

    Science.gov (United States)

    Lertwanawatana, Proyphon; Frazier, Richard A; Niranjan, Keshavan

    2015-08-15

    Cassava starch, typically, has resistant starch type 3 (RS3) content of 2.4%. This paper shows that the RS3 yields can be substantially enhanced by debranching cassava starch using pullulanase followed by high pressure or cyclic high-pressure annealing. RS3 yield of 41.3% was obtained when annealing was carried out at 400MPa/60°C for 15 min, whereas it took nearly 8h to obtain the same yield under conventional atmospheric annealing at 60°C. The yield of RS3 could be further significantly increased by annealing under 400 MPa/60°C pressure for 15 min followed by resting at atmospheric pressure for 3h 45 min, and repeating this cycle for up to six times. Microstructural surface analysis of the product under a scanning electron microscope showed an increasingly rigid density of the crystalline structure formed, confirming higher RS3 content.

  16. A scanning fluorescence spectroscopy of decorin under high pressure

    Science.gov (United States)

    Komoda, Takahito; Kim, Yun-Jung; Suzuki, Atsushi; Nishiumi, Tadayuki

    2013-06-01

    High pressure processing is able to tenderize not only meat but also intramuscular connective tissue, which is mainly composed of collagen. Decorin, one of the proteoglycans, binds to and stabilizes collagen fibrils. It has been suggested that structural weakening of intramuscular connective tissue may result from the disappearance of the decorin-collagen interaction. In this study, the fluorescence spectra and the surface hydrophobicity of decorin molecules were measured under high pressure in order to examine the resulting change in the tertiary structure. The fluorescence intensity and the surface hydrophobicity of decorin molecules both decreased with increasing applied pressure and with applied time at the constant applied pressure, respectively. The observations indicate that the native structure of decorin is maintained during 200 MPa pressurization for less than 30 min.

  17. Effect of High Pressure and Heat on Bacterial Toxins

    Directory of Open Access Journals (Sweden)

    Dirk Margosch

    2005-01-01

    Full Text Available Even though the inactivation of microorganisms by high pressure treatment is a subject of intense investigations, the effect of high pressure on bacterial toxins has not been studied so far. In this study, the influence of combined pressure/temperature treatment (0.1 to 800 MPa and 5 to 121 °C on bacterial enterotoxins was determined. Therefore, heat-stable enterotoxin (STa of cholera toxin (CT from Vibrio cholerae, staphylococcal enterotoxins A-E, haemolysin BL (HBL from Bacillus cereus, and Escherichia coli (STa were subjected to different treatment schemes. Structural alterations were monitored in enzyme immunoassays (EIAs. Cytotoxicity of the pressure treated supernatant of toxigenic B. cereus DSM 4384 was investigated with Vero cells. High pressure of 200 to 800 MPa at 5 °C leads to a slight increase of the reactivity of the STa of E. coli. However, reactivity decreased at 800 MPa and 80 °C to (66±21 % after 30 min and to (44±0.3 % after 128 min. At ambient pressure no decrease in EIA reactivity could be observed after 128 min. Pressurization (0.1 to 800 MPa of heat stable monomeric staphylococcal toxins at 5 and 20 °C showed no effect. A combined heat (80 °C and pressure (0.1 to 800 MPa treatment lead to a decrease in the immuno-reactivity to 20 % of its maximum. For cholera toxin a significant loss in latex agglutination was observable only at 80 °C and 800 MPa for holding times higher than 20 min. Interestingly, the immuno-reactivity of B. cereus HBL toxin increased with the increase of pressure (182 % at 800 MPa, 30 °C, and high pressure showed only minor effects on cytotoxicity to Vero cells. Our results indicate that pressurization can increase inactivation observed by heat treatment, and combined treatments may be effective at lower temperatures and/or shorter incubation time.

  18. High pressure-sensitive gene expression in Lactobacillus sanfranciscensis

    Directory of Open Access Journals (Sweden)

    R.F. Vogel

    2005-08-01

    Full Text Available Lactobacillus sanfranciscensis is a Gram-positive lactic acid bacterium used in food biotechnology. It is necessary to investigate many aspects of a model organism to elucidate mechanisms of stress response, to facilitate preparation, application and performance in food fermentation, to understand mechanisms of inactivation, and to identify novel tools for high pressure biotechnology. To investigate the mechanisms of the complex bacterial response to high pressure we have analyzed changes in the proteome and transcriptome by 2-D electrophoresis, and by microarrays and real time PCR, respectively. More than 16 proteins were found to be differentially expressed upon high pressure stress and were compared to those sensitive to other stresses. Except for one apparently high pressure-specific stress protein, no pressure-specific stress proteins were found, and the proteome response to pressure was found to differ from that induced by other stresses. Selected pressure-sensitive proteins were partially sequenced and their genes were identified by reverse genetics. In a transcriptome analysis of a redundancy cleared shot gun library, about 7% of the genes investigated were found to be affected. Most of them appeared to be up-regulated 2- to 4-fold and these results were confirmed by real time PCR. Gene induction was shown for some genes up-regulated at the proteome level (clpL/groEL/rbsK, while the response of others to high hydrostatic pressure at the transcriptome level seemed to differ from that observed at the proteome level. The up-regulation of selected genes supports the view that the cell tries to compensate for pressure-induced impairment of translation and membrane transport.

  19. High Pressure X-Ray Diffraction Studies on Nanocrystalline Materials

    Science.gov (United States)

    Palosz, B.; Stelmakh, S.; Grzanka, E.; Gierlotka, S.; Pielaszek, R.; Bismayer, U.; Werner, S.; Palosz, W.

    2003-01-01

    Application of in situ high pressure powder diffraction technique for examination of specific structural properties of nanocrystals based on the experimental data of SiC nanocrystalline powders of 2 to 30 nrn diameter in diameter is presented. Limitations and capabilities of the experimental techniques themselves and methods of diffraction data elaboration applied to nanocrystals with very small dimensions (nanocrystalline powders under pressure. We offer a tentative interpretation of the distribution of macro- and micro-strains in nanoparticles of different grain size.

  20. Cosmic Rays Response of High-pressure Ionization Chamber

    Institute of Scientific and Technical Information of China (English)

    GAO; Fei; XIAO; Xue-fu; NI; Ning; ZHANG; Xi; HOU; Jin-bing; SONG; Ming-zhe; WANG; Hong-yu

    2013-01-01

    In order to study cosmic rays response characteristics of self-designed HPIC(high pressure ionization chamber),model JLZ-Ⅲ,the JLZ-Ⅲwas placed on a boat which is 3 meters much deeper and at least 1 kilometer away from land to measure air kerma rate in the open water in Miyun Reservoir(geomagnetic latitude 29°N,altitude 160 m),Beijing.The result was compared with the measurement

  1. Generation of High Pressure and Temperature by Converging Detonation Waves

    Directory of Open Access Journals (Sweden)

    V. P. Singh

    1987-07-01

    Full Text Available Generation of high pressure and temperature has various applications in defence. Several techniques, viz flying plate method, collapsing of linear, convergence of detonation waves in solid explosives, have been established in this connection. In the present paper, converging detonation waves in solid explosives, where variable heat of detonation is being added to the front, is studied, by using Whitham's characteristics rule. Results are compared with those reported elsewhere.

  2. Generation of High Pressure and Temperature by Converging Detonation Waves

    OpenAIRE

    Singh, V. P.; Shukla, S K

    1987-01-01

    Generation of high pressure and temperature has various applications in defence. Several techniques, viz flying plate method, collapsing of linear, convergence of detonation waves in solid explosives, have been established in this connection. In the present paper, converging detonation waves in solid explosives, where variable heat of detonation is being added to the front, is studied, by using Whitham's characteristics rule. Results are compared with those reported elsewhere.

  3. Generation of high pressure and temperature by converging detonation waves

    Science.gov (United States)

    Singh, V. P.; Shukla, S. K.

    1987-07-01

    Generation of high pressure and temperature has various applications in defense. Several techniques, viz flying plate method, collapsing of linear, convergence of detonation waves in solid explosives, have been established in this connection. In this paper, converging detonation waves in solid explosives, where variable heat of detonation is being added to the front, are studied by using Whitham's characteristics rule. Results are compared with those reported elsewhere.

  4. Some recent investigations of materials under high pressures

    Indian Academy of Sciences (India)

    Surinder M Sharma

    2006-07-01

    By subjecting materials to high pressures one can significantly reduce inter-atomic and intermolecular distances. This causes drastic changes in the nature of electronic and vibrational states and also in bonding, bringing about several unusual structural, electronic and magnetic phase transitions. In addition, these studies provide a very useful data about the equation of state of the materials of interest. Several examples from our work are presented which elucidate the richness of physics under these conditions.

  5. Monte Carlo Study of High Pressure Ion Chamber Energy Response

    Institute of Scientific and Technical Information of China (English)

    GAO; Fei; XIAO; Xue-fu; ZHANG; Li; NI; Ning; HOU; Jin-bing

    2012-01-01

    <正>High pressure gas ionization chamber (HPIC) is the most popular instrument for environmental radiation measurement because of low inherent background, good stability, better directional response and high precision. The energy response of HIPC is not good because its wall is not made of air effective material, and the response of 100 keV photons is about 60% higher than normal. The energy response of

  6. Volume analysis of supercooled water under high pressure

    OpenAIRE

    Duki, Solomon F.; Tsige, Mesfin

    2016-01-01

    Motivated by recent experimental findings on the volume of supercooled water at high pressure [O. Mishima, J. Chem. Phys. 133, 144503 (2010)] we performed atomistic molecular dynamics simulations study of bulk water in the isothermal-isobaric ensemble. Cooling and heating cycles at different isobars and isothermal compression at different temperatures are performed on the water sample with pressures that range from 0 to 1.0 GPa. The cooling simulations are done at temperatures that range from...

  7. Synthesis of an orthorhombic high pressure boron phase

    Science.gov (United States)

    Zarechnaya, Evgeniya Yu; Dubrovinsky, Leonid; Dubrovinskaia, Natalia; Miyajima, Nobuyoshi; Filinchuk, Yaroslav; Chernyshov, Dmitry; Dmitriev, Vladimir

    2008-12-01

    The densest boron phase (2.52 g cm-3) was produced as a result of the synthesis under pressures above 9 GPa and temperatures up to ~1800 °C. The x-ray powder diffraction pattern and the Raman spectra of the new material do not correspond to those of any known boron phases. A new high-pressure high-temperature boron phase was defined to have an orthorhombic symmetry (Pnnm (No. 58)) and 28 atoms per unit cell.

  8. High-pressure biotechnology in medicine and pharmaceutical science

    OpenAIRE

    Masson, Patrick; Tonello, Carole; Balny, Claude

    2001-01-01

    High-pressure (HP) biotechnology is an emerging technique initially applied for food processing and more recently in pharmaceutical and medical sciences. Pressure can stabilize enzymes and modulate both their activity and specificity. HP engineering of proteins may be used for enzyme-catalyzed synthesis of fine chemicals, pharmaceuticals, and production of modified proteins of medical or pharmaceutical interest. HP inactivation of biological agents is expected to be applicable to sterilizatio...

  9. Aging study of boiling water reactor high pressure injection systems

    Energy Technology Data Exchange (ETDEWEB)

    Conley, D.A.; Edson, J.L.; Fineman, C.F. [Lockheed Idaho Technologies Co., Idaho Falls, ID (United States)

    1995-03-01

    The purpose of high pressure injection systems is to maintain an adequate coolant level in reactor pressure vessels, so that the fuel cladding temperature does not exceed 1,200{degrees}C (2,200{degrees}F), and to permit plant shutdown during a variety of design basis loss-of-coolant accidents. This report presents the results of a study on aging performed for high pressure injection systems of boiling water reactor plants in the United States. The purpose of the study was to identify and evaluate the effects of aging and the effectiveness of testing and maintenance in detecting and mitigating aging degradation. Guidelines from the United States Nuclear Regulatory Commission`s Nuclear Plant Aging Research Program were used in performing the aging study. Review and analysis of the failures reported in databases such as Nuclear Power Experience, Licensee Event Reports, and the Nuclear Plant Reliability Data System, along with plant-specific maintenance records databases, are included in this report to provide the information required to identify aging stressors, failure modes, and failure causes. Several probabilistic risk assessments were reviewed to identify risk-significant components in high pressure injection systems. Testing, maintenance, specific safety issues, and codes and standards are also discussed.

  10. Boundary Layer Ventilation Processes During a High Pressure Event

    Science.gov (United States)

    Gray, S. L.; Dacre, H. F.; Belcher, S. E.

    2006-12-01

    It is often assumed that ventilation of the atmospheric boundary layer is weak during high pressure events. But is this always true? Here we investigate the processes responsible for ventilation of the atmospheric boundary layer during a high pressure event that occured on the 9 May 2005 using the UK Met Office Unifed Model. Pollution sources are represented by the constant emission of a passive tracer everywhere over land. The ventilation processes observed include a sea breeze circulation, turbulent mixing across the top of the boundary layer followed by large-scale ascent, and shallow convection. Vertical distributions of tracer are validated with AMPEP (Aircraft Measurement of chemical Processing Export fluxes of Pollutants over the UK) CO aircraft measurements and are shown to agree impressively well. Budget calculations of tracers are performed in order to determine the relative importance of these ventilation processes. The sea breeze circulation was found to ventilate 26% of the boundary layer tracer by sunset of which 2% was above 2km. A combination of the sea breeze circulation and turbulent mixing ventilated 46% of the boundary layer tracer, of which 10% was above 2km. Finally, the sea breeze circulation, turbulent mixing and shallow convection processes together ventilated 52% of the tracer into the free troposphere, of which 26% was above 2km. Hence this study shows that signicant ventilation of the boundary layer can occur during high pressure events; turbulent mixing and convection processes can double the amount of pollution ventilated from the boundary layer.

  11. High pressure optical studies of crystalline anils and related compounds

    Energy Technology Data Exchange (ETDEWEB)

    Hockert, E.N.; Drickamer, H.G.

    1977-12-01

    High pressure optical studies have been made on a series of crystalline therochromic and photochromic anils and model compounds. Measurements include absorption and emission peak locations and the integrated intensities of various absorption peaks including the uv peak and visible peaks introduced thermally or by irradiation at various temperatures and pressures. Emission yields were also obtained. For the thermochromic compounds there was a large increase in the equilibrium yield of the thermally induced peak with pressure (piezochromism), corresponding to a volume decrease of approx.1.2 cc/mole for 5-bromosalicylidene aniline (5BrSA). The emission peak shifts to lower energy and decreases in intensity primarily because of increased rate of the radiationless conversion. For salicylidene aniline and related photochromic crystals the rate of photochromic conversion varied with both pressure and temperature in a manner which depends on the size of the energy barriers to the forward and reverse processes. The emission yield increases with pressure at low pressure, goes through a maximum, and decreases at high pressure. At low pressure the dominant feature is increase in occupation of the emitting state while at high pressure the increased rate of the radiationless process governs. For 2- (O-hydroxyphenyl) benzoxazole (OHBO) (see Fig. 1), where a keto--enol rearrangement is most probable, the changes in absorption and emission intensity can be related to the same diagram used for the anils. This diagram also describes the behavior of benzilidene aniline (BA), where only a cis--trans isomerization is possible.

  12. Terahertz time-domain spectroscopy of high-pressure flames

    Institute of Scientific and Technical Information of China (English)

    Jason BASSI; Mark STRINGER; Bob MILES; Yang ZHANG

    2009-01-01

    Laser spectroscopy in the visible and near infrared is widely used as a diagnostic tool for combustion devices, but this approach is difficult at high pressures within a sooty flame itself. High soot concentrations render flames opaque to visible light, but they remain transparent to far-infrared or terahertz (THz) radiation. The first far-infrared absorption spectra, to the best of our knowledge, of sooty, non-premixed, ethylene high-pressure flames covering the region of 0.2-2.5 THz is presented. A specially designed high-pressure burner which is optically accessible to THz radiation has been built allowing flame transmission measurements up to pressures of 1.6 MPa. Calculations of the theoretical combustion species absorption spectra in the 0.2-3 THz range have shown that almost all the observable features arise from H2O. A few OH (1.84 and 2.51 THz), CH (2.58 THz), and NH3 (1.77 and 2.95 THz) absorption lines are also observable in principle. A large number of H2O absorption lines are observed in the ground vibrational in a laminar non-premixed, sooty flame (ethylene) at pressures up to 1.6 MPa.

  13. Reinvestigation of high pressure polymorphism in hafnium metal

    Energy Technology Data Exchange (ETDEWEB)

    Pandey, K. K., E-mail: kkpandey@barc.gov.in; Sharma, Surinder M. [High Pressure and Synchrotron Radiation Physics Division, Bhabha Atomic Research Centre, Mumbai-400 085 (India); Gyanchandani, Jyoti; Dey, G. K. [Materials Science Division, Bhabha Atomic Research Centre, Mumbai-400 085 (India); Somayazulu, M. [Geophysical Laboratory, Carnegie Institution of Washington, Washington, D.C. 20015 (United States); Sikka, S. K. [Indian National Science Academy, New Delhi-110 002 (India)

    2014-06-21

    There has been a recent controversy about the high pressure polymorphism of Hafnium (Hf). Unlike, the earlier known α→ω structural transition at 38 ± 8 GPa, at ambient temperature, Hrubiak et al. [J. Appl. Phys. 111, 112612 (2012)] did not observe it till 51 GPa. They observed this transition only at elevated temperatures. We have reinvestigated the room temperature phase diagram of Hf, employing x-ray diffraction (XRD) and DFT based first principles calculations. Experimental investigations have been carried out on several pure and impure Hf samples and also with different pressure transmitting media. Besides demonstrating the significant role of impurity levels on the high pressure phase diagram of Hf, our studies re-establish room temperature α→ω transition at high pressures, even in quasi-hydrostatic environment. We observed this transition in pure Hf with equilibrium transition pressure P{sub o} = 44.5 GPa; however, with large hysteresis. The structural sequence, transition pressures, the lattice parameters, the c/a ratio and its variation with compression for the α and ω phases as predicted by our ab-initio scalar relativistic (SR) calculations are found to be in good agreement with our experimental results of pure Hf.

  14. Computing Equilibria of Two Player Games

    DEFF Research Database (Denmark)

    Sørensen, Troels Bjerre

    with computing equilibria of game theoretic models where only two agents are involved. The work described ranges from the theoretical development of algorithms for computing refined equilibria, which satisfy additional constraints beyond being an equilibrium, to the practical solving of real life games. Part I...... Theory. The application areas of Game Theory fathoms most academic disciplines, all the way from Political Science and Economics through Biology to Computer Science. It also has played an important role in areas Philosophy and Ethics. It has even been used to politically justify military conflicts...... to the prediction. Predicting behavior of rational agents has many application areas. The phrasing of the last paragraph was vague for sole purpose of not implying any restriction on what agents are and in what context they act. The whole area of reasoning about rational interaction of agents is known as Game...

  15. The pressure tensor in tangential equilibria

    Directory of Open Access Journals (Sweden)

    F. Mottez

    2004-09-01

    Full Text Available The tangential equilibria are characterized by a bulk plasma velocity and a magnetic field that are perpendicular to the gradient direction. Such equilibria can be spatially periodic (like waves, or they can separate two regions with asymptotic uniform conditions (like MHD tangential discontinuities. It is possible to compute the velocity moments of the particle distribution function. Even in very simple cases, the pressure tensor is not isotropic and not gyrotropic. The differences between a scalar pressure and the pressure tensor derived in the frame of the Maxwell-Vlasov theory are significant when the gradient scales are of the order of the Larmor radius; they concern mainly the ion pressure tensor.

  16. Multiple equilibria in a simple elastocapillary system

    KAUST Repository

    Taroni, Michele

    2012-09-28

    We consider the elastocapillary interaction of a liquid drop placed between two elastic beams, which are both clamped at one end to a rigid substrate. This is a simple model system relevant to the problem of surface-tension-induced collapse of flexible micro-channels that has been observed in the manufacture of microelectromechanical systems (MEMS). We determine the conditions under which the beams remain separated, touch at a point, or stick along a portion of their length. Surprisingly, we show that in many circumstances multiple equilibrium states are possible. We develop a lubrication-type model for the flow of liquid out of equilibrium and thereby investigate the stability of the multiple equilibria. We demonstrate that for given material properties two stable equilibria may exist, and show via numerical solutions of the dynamic model that it is the initial state of the system that determines which stable equilibrium is ultimately reached. © 2012 Cambridge University Press.

  17. Equilibria of Generalized Cut and Choose Protocols

    DEFF Research Database (Denmark)

    Branzei, Simina; Caragiannis, Ioannis; Kurokawa, David

    Classic cake cutting protocols — which fairly allocate a divisible good among agents with heterogeneous preferences — are susceptible to manipulation. Do their strategic outcomes still guarantee fairness? To answer this question we adopt a novel algo rithmic approach, proposing a concrete computa...... the stronger fairness notion of envy-freeness. Finally, we show that under an obliviousness restriction, which still allows the computation of approximately envy-free allocations, GCC protocols are guaranteed to have exact subgame perfect Nash equilibria...

  18. Relative Equilibria in the Spherical, Finite Density 3-Body Problem

    CERN Document Server

    Scheeres, D J

    2016-01-01

    The relative equilibria for the spherical, finite density 3 body problem are identified. Specifically, there are 28 distinct relative equilibria in this problem which include the classical 5 relative equilibria for the point-mass 3-body problem. None of the identified relative equilibria exist or are stable over all values of angular momentum. The stability and bifurcation pathways of these relative equilibria are mapped out as the angular momentum of the system is increased. This is done under the assumption that they have equal and constant densities and that the entire system rotates about its maximum moment of inertia. The transition to finite density greatly increases the number of relative equilibria in the 3-body problem and ensures that minimum energy configurations exist for all values of angular momentum.

  19. High pressure study of high-temperature superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Souliou, Sofia-Michaela

    2014-09-29

    The current thesis studies experimentally the effect of high external pressure on high-T{sub c} superconductors. The structure and lattice dynamics of several members of the high-T{sub c} cuprate and Fe-based superconductors families were investigated by means of Raman spectroscopy and X-ray diffraction under well-controlled, hydrostatic high pressure and low temperature conditions. The lattice dynamics of the high-T{sub c} superconductor YBa{sub 2}Cu{sub 3}O{sub 6+x} have been investigated systematically by Raman spectroscopy as a function of doping (x = 0.95, 0.75, 0.60, 0.55, and 0.45) and external pressure. Under ambient pressure conditions, in addition to the Raman modes expected from group theory, we observe new Raman active phonons upon cooling the underdoped samples, at temperatures well above the superconducting transition temperature. The doping dependence and the onset temperatures of the new Raman features suggest that they are associated with the incommensurate charge density wave (CDW) state recently discovered in underdoped cuprates using synchrotron X-ray scattering techniques. Under high pressure conditions (from 2 to 12 GPa), our Raman measurements on highly ordered underdoped YBa{sub 2}Cu{sub 3}O{sub 6.55} samples do not show any of the new Raman phonons seen at ambient pressure. High pressure and low temperature Raman measurements have been performed on the underdoped superconductor YBa{sub 2}Cu{sub 4}O{sub 8}. A clear renormalization of some of the Raman phonons is seen below T{sub c} as a result of the changes in the phonon self-energy upon the opening of the superconducting gap, with the most prominent one being that of the B{sub 1g}-like buckling phonon mode. The amplitude of this renormalization strongly increases with pressure, resembling the effect of hole doping in YBa{sub 2}Cu{sub 3}O{sub 6+x}. At ∝ 10 GPa, the system undergoes a reversible pressure-induced structural phase transition to a non-centrosymmmetric structure (space group

  20. 丁酮-DMF体系与甲苯-DMF体系的常减压气液平衡数据的测定%The Isobaric Vapor-Liquid Equilibrium of Butanone-DMF and Toluene-DMF at Reduced Pressures

    Institute of Scientific and Technical Information of China (English)

    刘畅; 王丽华; 何潮洪; 叶向群

    2006-01-01

    The isobaric vapor-liquid equilibrium data of butanone(1)-N, N-dimethylformamide (DMF)(2) at 100.92kPa, 93.32kPa, and 79.99kPa and of toluene(1)-DMF(2) at 100.92kPa were measured using a modified Rose-Williams still. The above data met the thermodynamic consistency test and were correlated with the Wilson,NRTL, and UNIQUAC equations. These data can be used in the analysis and design of the process that involves separating DMF from butanone and toluene in the leather synthesis industry.

  1. Vapor-Liquid Equilibrium of Ethyl Acetate+C_nH_(2n+1)OH(n=1,2,3) Binary Systems at 0.3 MPa

    Institute of Scientific and Technical Information of China (English)

    SUSIAL P.; RODRIGUEZ-HENRIQUEZ J.J.; SOSA-ROSARIO A.; RIOS-SANTANA R.

    2012-01-01

    Vapor-liquid equilibrium data for the binary systems of ethyl acetate + methanol,ethyl acetate + ethanol and ethyl acetate + 1-propanol at 0.3 MPa were determined.The experimental data were verified with the point-to-point test of van Ness(1973).All these systems present an azeotropic point at 0.3 MPa that increases in ester composition for longer alcohol chains.The UNIFAC in different versions and ASOG prediction models were applied.

  2. Vapor-liquid equilibrium data for the carbon dioxide and oxygen (CO2 + O2) system at the temperatures 218, 233, 253, 273, 288 and 298 K and pressures up to 14 MPa

    OpenAIRE

    Westman, Snorre Foss; Stang, Hans Georg Jacob; Løvseth, Sigurd W.; Austegard, Anders; Snustad, Ingrid; Ertesvåg, Ivar S.

    2015-01-01

    Accurate thermophysical data for the CO2-rich mixtures relevant for carbon capture, transport and storage (CCS) are essential for the development of the accurate equations of state (EOS) and models needed for the design and operation of the processes within CCS. Vapor-liquid equilibrium measurements for the binary system CO2+O2 are reported at 218, 233, 253, 273, 288 and 298 K, with estimated standard uncertainties of maximum 8 mK in temperature, maximum 3 kPa in pressure, and max...

  3. Hydration energies of deprotonated amino acids from gas phase equilibria measurements.

    Science.gov (United States)

    Wincel, Henryk

    2008-08-01

    Singly hydrated clusters of deprotonated amino acids were studied using an electrospray high-pressure mass spectrometer equipped with a pulsed ion-beam reaction chamber. Thermochemical data, DeltaH(o), DeltaS(o), and DeltaG(o), for the hydration reaction [AA - H](-) + H(2)O = [AA - H](-).(H(2)O) were obtained from gas-phase equilibria determinations for AA = Gly, Ala, Val, Pro, Phe, Lys, Met, Trp, Gln, Arg, and Asp. The hydration free-energy changes are found to depend significantly on the side-chain substituents. The water binding energy in [AA - H](-).(H(2)O) increases with the gas-phase acidity of AA. The anionic hydrogen bond strengths in [AA - H](-).(H(2)O) are compared with those of the cationic bonds in the corresponding AAH(+).(H(2)O) systems.

  4. Phase equilibria of the magnesium sulfate-water system to 4 kbars

    Science.gov (United States)

    Hogenboom, D. L.; Kargel, J. S.; Ganasan, J. P.; Lee, L.

    1993-01-01

    Magnesium sulfate is the most abundant salt in carbonaceous chondrites, and it may be important in the low-temperature igneous evolution and aqueous differentiation of icy satellites and large chondritic asteroids. Accordingly, we are investigating high-pressure phase equilibria in MgSO4-H2O solutions under pressures up to four kbars. An initial report was presented two years ago. This abstract summarizes our results to date including studies of solutions containing 15.3 percent, 17 percent, and 22 percent MgSO4. Briefly, these results demonstrate that increasing pressure causes the eutectic and peritectic compositions to shift to much lower concentrations of magnesium sulfate, and the existence of a new low-density phase of magnesium sulfate hydrate.

  5. Acoustic wave propagation in high-pressure system.

    Science.gov (United States)

    Foldyna, Josef; Sitek, Libor; Habán, Vladimír

    2006-12-22

    Recently, substantial attention is paid to the development of methods of generation of pulsations in high-pressure systems to produce pulsating high-speed water jets. The reason is that the introduction of pulsations into the water jets enables to increase their cutting efficiency due to the fact that the impact pressure (so-called water-hammer pressure) generated by an impact of slug of water on the target material is considerably higher than the stagnation pressure generated by corresponding continuous jet. Special method of pulsating jet generation was developed and tested extensively under the laboratory conditions at the Institute of Geonics in Ostrava. The method is based on the action of acoustic transducer on the pressure liquid and transmission of generated acoustic waves via pressure system to the nozzle. The purpose of the paper is to present results obtained during the research oriented at the determination of acoustic wave propagation in high-pressure system. The final objective of the research is to solve the problem of transmission of acoustic waves through high-pressure water to generate pulsating jet effectively even at larger distances from the acoustic source. In order to be able to simulate numerically acoustic wave propagation in the system, it is necessary among others to determine dependence of the sound speed and second kinematical viscosity on operating pressure. Method of determination of the second kinematical viscosity and speed of sound in liquid using modal analysis of response of the tube filled with liquid to the impact was developed. The response was measured by pressure sensors placed at both ends of the tube. Results obtained and presented in the paper indicate good agreement between experimental data and values of speed of sound calculated from so-called "UNESCO equation". They also show that the value of the second kinematical viscosity of water depends on the pressure.

  6. Artificial multiple criticality and phase equilibria: an investigation of the PC-SAFT approach.

    Science.gov (United States)

    Yelash, Leonid; Müller, Marcus; Paul, Wolfgang; Binder, Kurt

    2005-11-01

    The perturbed-chain statistical associating fluid theory (PC-SAFT) is studied for a wide range of temperature, T, pressure, p, and (effective) chain length, m, to establish the generic phase diagram of polymers according to this theory. In addition to the expected gas-liquid coexistence, two additional phase separations are found, termed "gas-gas" equilibrium (at very low densities) and "liquid-liquid" equilibrium (at densities where the system is expected to be solid already). These phase separations imply that in one-component polymer systems three critical points occur, as well as equilibria of three fluid phases at triple points. However, Monte Carlo simulations of the corresponding system yield no trace of the gas-gas and liquid-liquid equilibria, and we conclude that the latter are just artefacts of the PC-SAFT approach. Using PC-SAFT to correlate data for polybutadiene melts, we suggest that discrepancies in modelling the polymer density at ambient temperature and high pressure can be related to the presumably artificial liquid-liquid phase separation at lower temperatures. Thus, particular care is needed in engineering applications of the PC-SAFT theory that aims at predicting properties of macromolecular materials.

  7. System Study: High-Pressure Core Spray 1998–2012

    Energy Technology Data Exchange (ETDEWEB)

    T. E. Wierman

    2013-10-01

    This report presents an unreliability evaluation of the high-pressure core spray (HPCS) at 8 U.S. commercial boiling water reactors. Demand, run hours, and failure data from fiscal year 1998 through 2012 for selected components were obtained from the Equipment Performance and Information Exchange (EPIX). The unreliability results are trended for the most recent 10 year period while yearly estimates for system unreliability are provided for the entire active period. No statistically significant increasing or decreasing trends were identified in the HPCS results.

  8. System Study: High-Pressure Core Spray 1998–2013

    Energy Technology Data Exchange (ETDEWEB)

    Schroeder, John Alton [Idaho National Lab. (INL), Idaho Falls, ID (United States). Risk Assessment and Management Services Dept.

    2015-01-31

    This report presents an unreliability evaluation of the high-pressure core spray (HPCS) at eight U.S. commercial boiling water reactors. Demand, run hours, and failure data from fiscal year 1998 through 2013 for selected components were obtained from the Institute of Nuclear Power Operations (INPO) Consolidated Events Database (ICES). The unreliability results are trended for the most recent 10-year period, while yearly estimates for system unreliability are provided for the entire active period. No statistically significant increasing or decreasing trends were identified in the HPCS results.

  9. System Study: High-Pressure Coolant Injection 1998-2014

    Energy Technology Data Exchange (ETDEWEB)

    Schroeder, John Alton [Idaho National Lab. (INL), Idaho Falls, ID (United States). Risk Assessment and Management Services Dept.

    2015-12-01

    This report presents an unreliability evaluation of the high-pressure coolant injection system (HPCI) at 25 U.S. commercial boiling water reactors. Demand, run hours, and failure data from fiscal year 1998 through 2014 for selected components were obtained from the Institute of Nuclear Power Operations (INPO) Consolidated Events Database (ICES). The unreliability results are trended for the most recent 10 year period, while yearly estimates for system unreliability are provided for the entire active period. No statistically significant increasing or decreasing trends were identified in the HPCI results.

  10. Structural transition of FeSe under high pressure

    Institute of Scientific and Technical Information of China (English)

    Li Wei; Chen Jun-Fang; He Qin-Yu; Wang Teng; Pan Zhong-Liang

    2011-01-01

    The density functional calculations of the energy band structure and density of state for the tetragonal PbO-type phase α-FeSe and hexagonal NiAs-type phase β-FeSe are reported in this paper. The structural phase transition from tetragonal to hexagonal FeSe under high pressure is investigated, it is found that the calculated transition pressure for the α→β phase transformation is 8.5 GPa. Some fluctuations in the transition pressure maybe occurred by different external factors such as temperature and stress condition. There is about 17% volume collapse accompanying the α→β phase transformation.

  11. System Study: High-Pressure Safety Injection 1998–2012

    Energy Technology Data Exchange (ETDEWEB)

    T. E. Wierman

    2013-10-01

    This report presents an unreliability evaluation of the high-pressure safety injection system (HPSI) at 69 U.S. commercial nuclear power plants. Demand, run hours, and failure data from fiscal year 1998 through 2012 for selected components were obtained from the Equipment Performance and Information Exchange (EPIX). The unreliability results are trended for the most recent 10 year period while yearly estimates for system unreliability are provided for the entire active period. No statistically significant increasing or decreasing trends were identified in the HPSI results.

  12. System Study: High-Pressure Safety Injection 1998–2013

    Energy Technology Data Exchange (ETDEWEB)

    Schroeder, John Alton [Idaho National Lab. (INL), Idaho Falls, ID (United States). Risk Assessment and Management Services Dept.

    2015-02-01

    This report presents an unreliability evaluation of the high-pressure safety injection system (HPSI) at 69 U.S. commercial nuclear power plants. Demand, run hours, and failure data from fiscal year 1998 through 2013 for selected components were obtained from the Institute of Nuclear Power Operations (INPO) Consolidated Events Database (ICES). The unreliability results are trended for the most recent 10-year period while yearly estimates for system unreliability are provided for the entire active period. No statistically significant increasing or decreasing trends were identified in the HPSI results.

  13. High-pressure Brillouin scattering in a simple molecular system

    CERN Document Server

    Shimizu, H

    2002-01-01

    Recent developments in high-pressure in situ Brillouin spectroscopy of a simple molecular system are reviewed by demonstrating experimental and analytical methods for the study of acoustic velocities in any direction, adiabatic elastic constants, and elastic anisotropy. Detailed applications to solid argon (Ar) are presented, at pressures up to 70 GPa in a diamond anvil cell, using recently developed approaches that combine the method of in situ Brillouin spectroscopy, for a single crystal of Ar up to 4 GPa, and the envelope method applied to both longitudinal acoustic and transverse acoustic modes, for recrystallized Ar between 4 and 70 GPa.

  14. High-pressure-high-temperature treatment of natural diamonds

    CERN Document Server

    Royen, J V

    2002-01-01

    The results are reported of high-pressure-high-temperature (HPHT) treatment experiments on natural diamonds of different origins and with different impurity contents. The diamonds are annealed in a temperature range up to 2000 sup o C at stabilizing pressures up to 7 GPa. The evolution is studied of different defects in the diamond crystal lattice. The influence of substitutional nitrogen atoms, plastic deformation and the combination of these is discussed. Diamonds are characterized at room and liquid nitrogen temperature using UV-visible spectrophotometry, Fourier transform infrared spectrophotometry and photoluminescence spectrometry. The economic implications of diamond HPHT treatments are discussed.

  15. High-pressure study of tetramethylsilane by Raman spectroscopy.

    Science.gov (United States)

    Qin, Zhen-Xing; Zhang, Jian-Bo; Troyan, Ivan; Palasyuk, Taras; Eremets, Mikhail; Chen, Xiao-Jia

    2012-01-14

    High-pressure behavior of tetramethylsilane, one of the Group IVa hydrides, was investigated by Raman scattering measurements at pressures up to 142 GPa and room temperature. Our results revealed the phase transitions at 0.6, 9, and 16 GPa from both the mode frequency shifts with pressure and the changes of the full width half maxima of these modes. These transitions were suggested to result from the changes in the inter- and intra-molecular bonding of this material. We also observed two other possible phase transitions at 49-69 GPa and 96 GPa. No indication of metallization in tetramethylsilane was found with stepwise compression to 142 GPa.

  16. System Study: High-Pressure Core Spray 1998-2014

    Energy Technology Data Exchange (ETDEWEB)

    Schroeder, John Alton [Idaho National Lab. (INL), Idaho Falls, ID (United States). Risk Assessment and Management Services Dept.

    2015-12-01

    This report presents an unreliability evaluation of the high-pressure core spray (HPCS) at eight U.S. commercial boiling water reactors. Demand, run hours, and failure data from fiscal year 1998 through 2014 for selected components were obtained from the Institute of Nuclear Power Operations (INPO) Consolidated Events Database (ICES). The unreliability results are trended for the most recent 10 year period, while yearly estimates for system unreliability are provided for the entire active period. No statistically significant increasing or decreasing trends were identified in the HPCS results.

  17. Design and testing of high-pressure railguns and projectiles

    Science.gov (United States)

    Peterson, D. R.; Fowler, C. M.; Cummings, C. E.; Kerrisk, J. F.; Parker, J. V.; Marsh, S. P.; Adams, D. F.

    1984-01-01

    Attention is given to the results of high-pressure tests involving four railgun designs and four projectile types. Explosive magnetic-flux compression generators were employed to power the railguns. On the basis of the experimental data, it appears that the high-strength projectiles have lower resistance to acceleration than low-strength projectiles, which expand against the bore during acceleration. While confined in the bore, polycarbonate projectiles can be subjected to pressures as high as 1.3 GPa without shattering. In multishot railguns, it is important to prevent an accumulation of sooty material from the plasma armature in railgun seams.

  18. Internal hysteresis experienced on a high pressure syn gas compressor

    Science.gov (United States)

    Zeidan, F. Y.

    1984-01-01

    A vibration instability phenomenon experienced in operating high pressure syn gas centrifugal compressors in two ammonia plants is described. The compressors were monitored by orbit and spectrum analysis for changes from baseline readings. It is found that internal hysteresis was the major destabilizing force; however, the problem was further complicated by seal lockup at the suction end of the compressor. A coupling lockup problem and a coupling fit problem, which frettage of the shaft, are also considered as contributors to the self excited vibrations.

  19. Pasteurization of food by hydrostatic high pressure: chemical aspects.

    Science.gov (United States)

    Tauscher, B

    1995-01-01

    Food pasteurized by hydrostatic high pressure have already been marketed in Japan. There is great interest in this method also in Europe and USA. Temperature and pressure are the essential parameters influencing the state of substances including foods. While the influence of temperature on food has been extensively investigated, effects of pressure, also in combination with temperature, are attracting increasing scientific attention now. Processes and reactions in food governed by Le Chatelier's principle are of special interest; they include chemical reactions of both low- and macromolecular compounds. Theoretical fundamentals and examples of pressure affected reactions are presented.

  20. High-Pressure Injection Injuries to the Hand

    Directory of Open Access Journals (Sweden)

    Davod Jafari

    2016-07-01

    Full Text Available Background High-pressure injections into the hand, burden devastating and permanent functional impairments. Many materials including paint, paint thinner, gasoline, oil and grease are reported as the causative agents. These injuries need multiple procedures and reconstructions most of the time and 40% of the injuries may end with amputation of the injured part. Objectives The aim of this study was to report the treatment outcomes and methods of treatments of patients with high-pressure injection injuries of the hand. Methods We retrospectively reviewed the medical records, imaging files and demographic data of patients, who were treated at our center due to the high-pressure injuries to their hands. We recorded the kind of the injected materials, time to the first treatment procedure, times of operation, and methods of their treatments. The outcomes of the injuries as well as the deficiency of the digital joints motion were also reported. Results Nine cases with high-pressure injury of the hand were enrolled in this study. All patients were male with mean age of 26.88 ± 7.52. Mean follow-up time was 28.55 ± 12.49 months. The dominant hand was the right side in seven patients and left in two patients. Injury was in the left hand of seven patients and right hand of two patients. Index finger was the most common involved part (five cases followed by the thumb (two cases. Injected material was grease in seven cases, water-base paint and water, each in one case.Mean time delay to the first treatment procedure was 29.16 ± 25.66 hours for seven patients. This was exceptionally long for two patients (seven days and 24 months. Type of treatment was debridement and skin graft for three cases, debridement and cross finger flap for two cases, debridement for two cases and nerve graft for one case. Amputation of the necrotic digit was performed for one case. Mean hospitalization time was 8.33 ± 3.64 days for all patients.Mean total active range of motion