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Sample records for interactions activation enthalpies

  1. Immersion enthalpies of activated carbon cloths as physical chemistry characterization parameter

    International Nuclear Information System (INIS)

    Rodriguez, Giovanny; Giraldo, Liliana; Moreno Juan Carlos

    2009-01-01

    The immersion enthalpies of five activated carbon cloths in carbon, CCl 4 , H 2 O and NaOH and HCl 0.1 M solutions are determined. The surface area values of the cloths are between 243 and 848 m 2 g-1 and exhibit a linear relationship with the immersion enthalpies in CCl 4 . The immersion enthalpies of carbon cloths are between 5.49 and 42.3 Jg-1 for CCl 4 and 3.83 and 7.54 Jg-1 for H 2 O. The immersion enthalpies in the solutions are related to the contents of acidic and basic groups and find that in the first case to increase the immersion enthalpy in NaOH increases the total acidity. Hydrophobic factor is calculated from the immersion enthalpies in CCl 4 and H 2 O, that indicate the interaction with polar and a polar compounds, and also relates to pHPZC each sample.

  2. PREDICTION OF THE MIXING ENTHALPIES OF BINARY LIQUID ALLOYS BY MOLECULAR INTERACTION VOLUME MODEL

    Institute of Scientific and Technical Information of China (English)

    H.W.Yang; D.P.Tao; Z.H.Zhou

    2008-01-01

    The mixing enthalpies of 23 binary liquid alloys are calculated by molecular interaction volume model (MIVM), which is a two-parameter model with the partial molar infinite dilute mixing enthalpies. The predicted values are in agreement with the experimental data and then indicate that the model is reliable and convenient.

  3. Kinetic evidence of an apparent negative activation enthalpy in an organocatalytic process

    KAUST Repository

    Han, Xiao

    2013-08-30

    A combined kinetic and computational study on our tryptophan-based bifunctional thiourea catalyzed asymmetric Mannich reactions reveals an apparent negative activation enthalpy. The formation of the pre-transition state complex has been unambiguously confirmed and these observations provide an experimental support for the formation of multiple hydrogen bonding network between the substrates and the catalyst. Such interactions allow the creation of a binding cavity, a key factor to install high enantioselectivity.

  4. Kinetic evidence of an apparent negative activation enthalpy in an organocatalytic process

    KAUST Repository

    Han, Xiao; Lee, Richmond; Chen, Tao; Luo, Jie; Lu, Yixin; Huang, Kuo-Wei

    2013-01-01

    A combined kinetic and computational study on our tryptophan-based bifunctional thiourea catalyzed asymmetric Mannich reactions reveals an apparent negative activation enthalpy. The formation of the pre-transition state complex has been unambiguously confirmed and these observations provide an experimental support for the formation of multiple hydrogen bonding network between the substrates and the catalyst. Such interactions allow the creation of a binding cavity, a key factor to install high enantioselectivity.

  5. Relation between the adsorbed quantity and the immersion enthalpy in catechol aqueous solutions on activated carbons.

    Science.gov (United States)

    Moreno-Piraján, Juan Carlos; Blanco, Diego; Giraldo, Liliana

    2012-01-01

    An activated carbon, Carbochem(TM)-PS230, was modified by chemical and thermal treatment in flow of H(2), in order to evaluate the influence of the activated carbon chemical characteristics in the adsorption of the catechol. The catechol adsorption in aqueous solution was studied along with the effect of the pH solution in the adsorption process of modified activated carbons and the variation of immersion enthalpy of activated carbons in the aqueous solutions of catechol. The interaction solid-solution is characterized by adsorption isotherms analysis, at 298 K and pH 7, 9 and 11 in order to evaluate the adsorption value above and below that of the catechol pK(a). The adsorption capacity of carbons increases when the solution pH decreases. The retained amount increases slightly in the reduced carbon to maximum adsorption pH and diminishes in the oxidized carbon. Similar conclusions are obtained from the immersion enthalpies, whose values increase with the solute quantity retained. In granular activated carbon (CAG), the immersion enthalpies obtained are between 21.5 and 45.7 J·g(-1) for catechol aqueous solutions in a range of 20 at 1500 mg·L(-1).

  6. Relation Between the Adsorbed Quantity and the Immersion Enthalpy in Catechol Aqueous Solutions on Activated Carbons

    Directory of Open Access Journals (Sweden)

    Liliana Giraldo

    2011-12-01

    Full Text Available An activated carbon, CarbochemTM—PS230, was modified by chemical and thermal treatment in flow of H2, in order to evaluate the influence of the activated carbon chemical characteristics in the adsorption of the catechol. The catechol adsorption in aqueous solution was studied along with the effect of the pH solution in the adsorption process of modified activated carbons and the variation of immersion enthalpy of activated carbons in the aqueous solutions of catechol. The interaction solid-solution is characterized by adsorption isotherms analysis, at 298 K and pH 7, 9 and 11 in order to evaluate the adsorption value above and below that of the catechol pKa. The adsorption capacity of carbons increases when the solution pH decreases. The retained amount increases slightly in the reduced carbon to maximum adsorption pH and diminishes in the oxidized carbon. Similar conclusions are obtained from the immersion enthalpies, whose values increase with the solute quantity retained. In granular activated carbon (CAG, the immersion enthalpies obtained are between 21.5 and 45.7 J·g−1 for catechol aqueous solutions in a range of 20 at 1500 mg·L−1.

  7. Relation Between the Adsorbed Quantity and the Immersion Enthalpy in Catechol Aqueous Solutions on Activated Carbons

    OpenAIRE

    Moreno-Piraj?n, Juan Carlos; Blanco, Diego; Giraldo, Liliana

    2011-01-01

    An activated carbon, CarbochemTM—PS230, was modified by chemical and thermal treatment in flow of H2, in order to evaluate the influence of the activated carbon chemical characteristics in the adsorption of the catechol. The catechol adsorption in aqueous solution was studied along with the effect of the pH solution in the adsorption process of modified activated carbons and the variation of immersion enthalpy of activated carbons in the aqueous solutions of catechol. The interaction solid-so...

  8. Insights on activation enthalpy for non-Schmid slip in body-centered cubic metals

    International Nuclear Information System (INIS)

    Hale, Lucas M.; Lim, Hojun; Zimmerman, Jonathan A.; Battaile, Corbett C.; Weinberger, Christopher R.

    2015-01-01

    We use insights gained from atomistic simulation to develop an activation enthalpy model for dislocation slip in body-centered cubic iron. Using a classical potential that predicts dislocation core stabilities consistent with ab initio predictions, we quantify the non-Schmid stress-dependent effects of slip. The kink-pair activation enthalpy is evaluated and a model is identified as a function of the general stress state. Our model enlarges the applicability of the classic Kocks activation enthalpy model to materials with non-Schmid behavior

  9. Measuring the enthalpies of interaction between glycine, L-cysteine, glycylglycine, and sodium dodecyl sulfate in aqueous solutions

    Science.gov (United States)

    Badelin, V. G.; Mezhevoi, I. N.; Tyunina, E. Yu.

    2017-03-01

    Calorimetric measurements of enthalpies of solution Δsol H m for glycine, L-cysteine, and glycylglycine in aqueous solutions of sodium dodecyl sulfate (SDS) with concentrations of up to 0.05 mol kg-1 are made. Standard enthalpy of solution Δsol H 0 and enthalpy of transfer Δtr H 0 of the dipeptide from water into mixed solvent are calculated. The calculated enthalpy coefficients of paired interactions of amino acids and dipeptide with SDS prove to be positive. Hydrophobic interactions between the biomolecules and SDS are found to have a major impact on the enthalpies of interaction in the three-component systems under study, within the indicated range of concentrations.

  10. Dominant Alcohol-Protein Interaction via Hydration-Enabled Enthalpy-Driven Binding Mechanism

    Science.gov (United States)

    Chong, Yuan; Kleinhammes, Alfred; Tang, Pei; Xu, Yan; Wu, Yue

    2015-01-01

    Water plays an important role in weak associations of small drug molecules with proteins. Intense focus has been on binding-induced structural changes in the water network surrounding protein binding sites, especially their contributions to binding thermodynamics. However, water is also tightly coupled to protein conformations and dynamics, and so far little is known about the influence of water-protein interactions on ligand binding. Alcohols are a type of low-affinity drugs, and it remains unclear how water affects alcohol-protein interactions. Here, we present alcohol adsorption isotherms under controlled protein hydration using in-situ NMR detection. As functions of hydration level, Gibbs free energy, enthalpy, and entropy of binding were determined from the temperature dependence of isotherms. Two types of alcohol binding were found. The dominant type is low-affinity nonspecific binding, which is strongly dependent on temperature and the level of hydration. At low hydration levels, this nonspecific binding only occurs above a threshold of alcohol vapor pressure. An increased hydration level reduces this threshold, with it finally disappearing at a hydration level of h~0.2 (g water/g protein), gradually shifting alcohol binding from an entropy-driven to an enthalpy-driven process. Water at charged and polar groups on the protein surface was found to be particularly important in enabling this binding. Although further increase in hydration has smaller effects on the changes of binding enthalpy and entropy, it results in significant negative change in Gibbs free energy due to unmatched enthalpy-entropy compensation. These results show the crucial role of water-protein interplay in alcohol binding. PMID:25856773

  11. Resorcinol adsorption from aqueous solution on activated carbon: Relation adsorption isotherm and immersion enthalpy

    International Nuclear Information System (INIS)

    Blanco, Diago A; Giraldo, Liliana; Moreno, Juan C.

    2008-01-01

    The resorcinol adsorption on a modified activated carbon, obtained from an activated commercial carbon Carbochem T M - PS30, CAG, modified by means of chemical treatment with HNO 3 7M oxidized activated carbon (CAO) and heat treatment under H 2 flow, reduced activated carbon (CAR) are studied. The influence of solution pH, the reduction and oxidation of the activated surface carbons in resorcinol aqueous solutions is determined. The interaction solid solution is characterized by adsorption isotherms analysis at 298 K and at pHs of 7.9 and 11 in order to evaluate the system on and below the value of resorcinol pKa. The adsorption capacity of carbons increases with diminishing solution pH. The amount retained increases in the reduced carbon at maximum adsorption pH and diminishes in the oxidized carbon. the experimental results of the adsorption isotherms are adjusted to the Freundlich and Langmuir models, obtaining values for the Q m ax parameter Langmuir model in the CAG of 179, 156 and 44 mgg - 1 For pH values of 7,9 and 11 respectively. In this case of modified carbons values of 233, 179 and 164 mgg - 1 Are obtained for CAR, CAG and CAO to pH 7 respectively, as general tendency the resorcinol adsorption increases in the following order CAR > CAG > CAO. Similar conclusions from immersion enthalpies are obtained, their values increase with the amount of solute retained. In the case of the CAG, immersion enthalpies between 25.8 to 40.9 Jg - 1, are obtained for resorcinol aqueous solutions in a range from 20 to 1500 mgL - 1

  12. Interaction enthalpies of solid human serum albumin with water-dioxane mixtures: comparison with water and organic solvent vapor sorption

    International Nuclear Information System (INIS)

    Sirotkin, Vladimir A.; Faizullin, Djihanguir A.

    2004-01-01

    Enthalpy changes (ΔH tot ) on the immersion of dehydrated human serum albumin (HSA) into water-dioxane mixtures have been measured using a Setaram BT-2.15 calorimeter at 298 K. Thermodynamic activity of water was varied from 0 to 1. Calorimetric results are discussed together with the FTIR-spectroscopic data on water and organic solvent vapor adsorption/desorption isotherms on solid HSA. Dioxane sorption exhibits a pronounced hysteresis. Calorimetric and dioxane desorption dependencies consist of two parts. No dioxane sorption was observed in low water activity region (a w tot values are close to zero. At water activity about 0.5 the sharp exothermic drop of the interaction enthalpy values was observed. This exothermic drop is accompanied by the sharp increase in the amount of sorbed dioxane and additional water sorption (compared with that for pure water). Dioxane adsorption branch resembles a smooth curve. In this case, solid HSA binds more than 300 mol dioxane/mol HSA at low water activities. By using a water activity-based comparison we distinguished between dioxane-assisted and dioxane-competitive effect on water sorption. The obtained results demonstrate that the hydration 'history' of solid protein is an important factor that controls as the state of protein macromolecule as well as the sorption of low-molecular organic molecules

  13. Energetic studies on DNA-peptide interaction in relation to the enthalpy-entropy compensation paradox.

    Science.gov (United States)

    Yang, Robin C K; Huang, Jonathan T B; Chien, Shih-Chuan; Huang, Roy; Jeng, Kee-Ching G; Chen, Yen-Chung; Liao, Mokai; Wu, Jia-Rong; Hung, Wei-Kang; Hung, Chia-Chun; Chen, Yu-Ling; Waring, Michael J; Sheh, Leung

    2013-01-07

    This study aims to interpret the energetic basis of complex DNA-peptide interactions according to a novel allosteric interaction network approach. In common with other designed peptides, five new conjugates incorporating the XPRK or XHypRK motif (Hyp = hydroxyproline) attached to a N-methylpyrrole (Py) tract with a basic tail have been found to display cooperative binding to DNA involving multiple monodentate as well as interstrand bidentate interactions. Using quantitative DNase I footprinting it appears that allosteric communication via cooperative binding to multiple sites on complementary DNA strands corresponds to two different types of DNA-peptide interaction network. Temperature variation experiments using a dodecapeptide RY-12 show that lower temperature (25 °C) favor a circuit type of allosteric interaction network, whereas higher temperatures (31 and 37 °C) afford only a partial-circuit type of network. Circular dichroism studies show that our five peptides induce significant local conformational changes in DNA via the minor groove, with apparently dimeric binding stoichiometry. Isothermal titration calorimetry reveals that these peptides, together with another seven for comparison, are strongly exothermic upon binding to a model 13-mer DNA duplex, characterized by ΔH ranging from -14.7 to -74.4 kcal mol(-1), and also high TΔS ranging from -6.5 to -65.9 kcal mol(-1). Multiple monodentate and bidentate interactions, as well as ionic forces that mediate positive cooperativity in sequence recognition, are consistent with a dramatic decrease in entropy and a 'tightening' effect of DNA conformation. Distinctive enthalpy-entropy compensation (EEC) relationships are demonstrated for the interaction of all twelve designed peptides with DNA, affording a straight line of slope close to unity when ΔH is plotted versus TΔS, with a y-axis intercept (average ΔG) corresponding to -8.5 kcal mol(-1), while the observed ΔG ranges from -8.2 to -9.1 kcal mol(-1) for

  14. Examination of hydrogen-bonding interactions between dissolved solutes and alkylbenzene solvents based on Abraham model correlations derived from measured enthalpies of solvation

    Energy Technology Data Exchange (ETDEWEB)

    Varfolomeev, Mikhail A.; Rakipov, Ilnaz T. [Chemical Institute, Kazan Federal University, Kremlevskaya 18, Kazan 420008 (Russian Federation); Acree, William E., E-mail: acree@unt.edu [Department of Chemistry, 1155 Union Circle # 305070, University of North Texas, Denton, TX 76203-5017 (United States); Brumfield, Michela [Department of Chemistry, 1155 Union Circle # 305070, University of North Texas, Denton, TX 76203-5017 (United States); Abraham, Michael H. [Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ (United Kingdom)

    2014-10-20

    Highlights: • Enthalpies of solution measured for 48 solutes dissolved in mesitylene. • Enthalpies of solution measured for 81 solutes dissolved in p-xylene. • Abraham model correlations derived for enthalpies of solvation of solutes in mesitylene. • Abraham model correlations derived for enthalpies of solvation of solutes in p-xylene. • Hydrogen-bonding enthalpies reported for interactions of aromatic hydrocarbons with hydrogen-bond acidic solutes. - Abstract: Enthalpies of solution at infinite dilution of 48 organic solutes in mesitylene and 81 organic solutes in p-xylene were measured using isothermal solution calorimeter. Enthalpies of solvation for 92 organic vapors and gaseous solutes in mesitylene and for 130 gaseous compounds in p-xylene were determined from the experimental and literature data. Abraham model correlations are determined from the experimental enthalpy of solvation data. The derived correlations describe the experimental gas-to-mesitylene and gas-to-p-xylene solvation enthalpies to within average standard deviations of 1.87 kJ mol{sup −1} and 2.08 kJ mol{sup −1}, respectively. Enthalpies of X-H⋯π (X-O, N, and C) hydrogen bond formation of proton donor solutes (alcohols, amines, chlorinated hydrocarbons etc.) with mesitylene and p-xylene were calculated based on the Abraham solvation equation. Obtained values are in good agreement with the results determined using conventional methods.

  15. Titration calorimetry of anesthetic-protein interaction: negative enthalpy of binding and anesthetic potency.

    Science.gov (United States)

    Ueda, I; Yamanaka, M

    1997-04-01

    Anesthetic potency increases at lower temperatures. In contrast, the transfer enthalpy of volatile anesthetics from water to macromolecules is usually positive. The transfer decreases at lower temperature. It was proposed that a few selective proteins bind volatile anesthetics with negative delta H, and these proteins are involved in signal transduction. There has been no report on direct estimation of binding delta H of anesthetics to proteins. This study used isothermal titration calorimetry to analyze chloroform binding to bovine serum albumin. The calorimetrically measured delta H cal was -10.37 kJ.mol-1. Thus the negative delta H of anesthetic binding is not limited to signal transduction proteins. The binding was saturable following Fermi-Dirac statistics and is characterized by the Langmuir adsorption isotherms, which is interfacial. The high-affinity association constant, K, was 2150 +/- 132 M-1 (KD = 0.47 mM) with the maximum binding number, Bmax = 3.7 +/- 0.2. The low-affinity K was 189 +/- 3.8 M-1 (KD = 5.29 mM), with a Bmax of 13.2 +/- 0.3. Anesthetic potency is a function of the activity of anesthetic molecules, not the concentration. Because the sign of delta H determines the temperature dependence of distribution of anesthetic molecules, it is irrelevant to the temperature dependence of anesthetic potency.

  16. Thermodynamic study of rhodamine 123-calf thymus DNA interaction: determination of calorimetric enthalpy by optical melting study.

    Science.gov (United States)

    Masum, Abdulla Al; Chakraborty, Maharudra; Pandya, Prateek; Halder, Umesh Chandra; Islam, Md Maidul; Mukhopadhyay, Subrata

    2014-11-20

    In this paper, the interaction of rhodamine123 (R123) with calf thymus DNA has been studied using molecular modeling and other biophysical methods like UV-vis spectroscopy, fluoremetry, optical melting, isothermal titration calorimetry, and circular dichroic studies. Results showed that the binding energy is about -6 to -8 kcal/mol, and the binding process is favored by both negative enthalpy change and positive entropy change. A new method to determine different thermodynamic properties like calorimetric enthalpy and heat capacity change has been introduced in this paper. The obtained data has been crossed-checked by other methods. After dissecting the free-energy contribution, it was observed that the binding was favored by both negative hydrophobic free energy and negative molecular free energy which compensated for the positive free energies due to the conformational change loss of rotational and transitional freedom of the DNA helix.

  17. The Activity and Enthalpy of Vaporization of Nicotine from Tobacco at Moderate Temperatures

    Directory of Open Access Journals (Sweden)

    St.Charles F. Kelley

    2016-01-01

    Full Text Available The vapor pressure of nicotine has been reported for unprotonated nicotine and for nicotine-water solutions. Yet no published values exist for nicotine in any commercially relevant matrix or for protonated forms (e.g., tobacco, smoke, electronic cigarette solutions, nicotine replacement products, nicotine salts. Therefore a methodology was developed to measure nicotine activity (defined as the vapor pressure from a matrix divided by the vapor pressure of pure nicotine. The headspace concentration of nicotine was measured for pure nicotine and tobacco stored at 23, 30, and 40 °C which allowed for conversion to vapor pressure and nicotine activity and for the estimation of enthalpy of vaporization. Burley, Flue-cured, Oriental, and cigarette blends were tested. Experiments were conducted with pure nicotine initially until the storage and sampling techniques were validated by comparison with previously published values. We found that the nicotine activity from tobacco was less than 1% with Burley > Flue-cured > Oriental. At 23 °C the nicotine vapor pressure averaged by tobacco type was 0.45 mPa for Oriental tobacco, 1.8 mPa for Flue-cured, 13 mPa for Burley while pure nicotine was 2.95 Pa. In general, the nicotine activity increased as the (calculated unprotonated nicotine concentration increased. The nicotine enthalpy of vaporization from tobacco ranged from 77 kJ/mol to 92 kJ/mol with no obvious trends with regard to tobacco origin, type, stalk position or even the wide range of nicotine activity. The mean value for all tobacco types was 86.7 kJ/mol with a relative standard deviation of 6.5% indicating that this was an intrinsic property of the nicotine form in tobacco rather than the specific tobacco properties. This value was about 30 kJ/mol greater than that of pure nicotine and is similar to the energy needed to remove a proton from monoprotonated nicotine.

  18. Effect of the pH in the adsorption and in the immersion enthalpy of monohydroxylated phenols from aqueous solutions on activated carbons.

    Science.gov (United States)

    Blanco-Martínez, D A; Giraldo, L; Moreno-Piraján, J C

    2009-09-30

    An activated carbon Carbochem--PS230 was modified by chemical and thermal treatment in flow of H(2) in order to evaluate the influence of the activated carbon chemical surface in the adsorption of the monohydroxylated phenols. The solid-solution interaction was determined by analyzing the adsorption isotherms at 298 K at pH 7, 9 and 11 during 48 h. The adsorption capacity of activated carbons increases when the pH solution decreases. The amount adsorbed increases in the reduced carbon at the maximum adsorption pH and decreases in the oxidized carbon. In the sample of granulated activated carbon, CAG, the monohydroxylated phenols adsorption capacity diminishes in the following order catechol >hydroquinone >resorcinol, at the three pH values. The experimental data are evaluated with Freundlich's and Langmuir's models. The immersion enthalpies are determined and increase with the retained amount, ranging between 21.5 and 45.7 J g(-1). In addition, the immersion enthalpies show more interaction with the reduced activated carbon that has lower total acidity contents.

  19. The relation between inversion enthalpy and adsorption parameters for an activated carbon in aqueous Pb2+ solutions

    International Nuclear Information System (INIS)

    Giraldo, Liliana; Moreno, Juan Carlos

    2006-01-01

    We report the preparation of an activated carbon obtained by impregnation of mineral carbon samples with a phosphoric acid solution (50%).The obtained material, exhibits a superficial area of 586 m 2 .g -1 and a total pore volume of 0.37 cm 3 g -1 . With respect to the chemical properties, the activated carbon shows an increased number of acidic sites (0.92 meq g -l ) compared to basic sites (0.63 meq g-1) which yields a material with almost neutral characteristics (PHpzc: 7.4). At a pH: 4.0 the amount of Pb 2 + absorbed and the immersion enthalpy values for the activated carbon reached a maximum with values of 15.7 mg -1 y 27.6 Jg -1 respectively. It was established that similar behaviour occurs for the two properties, absorption and immersion enthalpy, as a function of pH. In addition, a second order function that relates the adsorption constant and immersion enthalpy, and the adsorption constant and pH of the solution are presented

  20. The relation between immersion enthalpy and adsorption parameters for an activated carbon in aqueous Pb2+solutions

    International Nuclear Information System (INIS)

    Girado, Liliana; Moreno, Juan Carlos

    2006-01-01

    We report the preparation of an activated carbon obtained by impregnation of mineral carbon samples with phosphoric acid solution (50%). the obtained material, exhibits a superficial area of 586 m 2 .g -1 and a total pore volume of 0,37 cm 3 g -1 . with respect to the chemical properties, the activated carbon shows an increased number of acidic sites (0,92 meq g -1 ) compared to basic sites (0,63 meq g -1 ) which yields a material with almost neutral characteristics (pH p zc: 7,4). At a pH: 4.0 the amount of pb2+ absorbed and the immersion enthalpy values for the activated carbon reached maxim with values of 15.7 mg -1 y 27,6 Jg -1 respectively. it was established that similar behavior occurs for the two properties, absorption and immersion enthalpy, as a function of pH. in addition, a second order function that relates the adsorption constant and immersion enthalpy, and the adsorption constant and ph of the solution are presented

  1. Determination of the immersion enthalpy of activated carbon in aqueous solutions of phenol and its relation with the adsorption capacity

    International Nuclear Information System (INIS)

    Giraldo G, Liliana; Moreno P, Juan Carlos

    2002-01-01

    The immersion enthalpy for commercial micro-porous activated carbon is determined at 298 k in aqueous solutions of phenol in a concentration range from 10 to 100 mg. L 1 , without ph control; values are obtained between 15 and 36 J.g-l. The quantity of phenol adsorbed is determined in the same range of concentrations and the quantity adsorbed in the monolayer is calculated of 164 mg.g-1. The relationship is established down between the immersion heat and the quantity of phenol adsorbed and a bigger change is detected for the immersion heat in the intermediate region of the studied concentration range

  2. The CPA Equation of State and an Activity Coefficient Model for Accurate Molar Enthalpy Calculations of Mixtures with Carbon Dioxide and Water/Brine

    Energy Technology Data Exchange (ETDEWEB)

    Myint, P. C. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Hao, Y. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Firoozabadi, A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2015-03-27

    Thermodynamic property calculations of mixtures containing carbon dioxide (CO2) and water, including brines, are essential in theoretical models of many natural and industrial processes. The properties of greatest practical interest are density, solubility, and enthalpy. Many models for density and solubility calculations have been presented in the literature, but there exists only one study, by Spycher and Pruess, that has compared theoretical molar enthalpy predictions with experimental data [1]. In this report, we recommend two different models for enthalpy calculations: the CPA equation of state by Li and Firoozabadi [2], and the CO2 activity coefficient model by Duan and Sun [3]. We show that the CPA equation of state, which has been demonstrated to provide good agreement with density and solubility data, also accurately calculates molar enthalpies of pure CO2, pure water, and both CO2-rich and aqueous (H2O-rich) mixtures of the two species. It is applicable to a wider range of conditions than the Spycher and Pruess model. In aqueous sodium chloride (NaCl) mixtures, we show that Duan and Sun’s model yields accurate results for the partial molar enthalpy of CO2. It can be combined with another model for the brine enthalpy to calculate the molar enthalpy of H2O-CO2-NaCl mixtures. We conclude by explaining how the CPA equation of state may be modified to further improve agreement with experiments. This generalized CPA is the basis of our future work on this topic.

  3. Enthalpies of dilution of aqueous Li{sub 2}B{sub 4}O{sub 7} solutions at 298.15K and application of ion-interaction model

    Energy Technology Data Exchange (ETDEWEB)

    Yin Guoyin [Qinghai Institute of Salt Lakes, Chinese Academy of Sciences, Xining 810008 (China); Graduate School of Chinese Academy of Sciences, Beijing 100039 (China); Yao Yan [Qinghai Institute of Salt Lakes, Chinese Academy of Sciences, Xining 810008 (China) and Graduate School of Chinese Academy of Sciences, Beijing 100039 (China)]. E-mail: yaoy@isl.ac.cn; Jiao Baojuan [Department of Chemistry, Northwest University, Xi' an 710069 (China); Chen Sanping [Department of Chemistry, Northwest University, Xi' an 710069 (China); Gao Shengli [Department of Chemistry, Northwest University, Xi' an 710069 (China)

    2005-09-15

    The enthalpies of dilution have been measured for aqueous Li{sub 2}B{sub 4}O{sub 7} solutions from 0.0212 to 2.1530molkg{sup -1} at 298.15K. The relative apparent molar enthalpies, L{sub {phi}}, and relative partial molar enthalpies of the solvent and solute, L-bar{sub 1} and L-bar{sub 2} were calculated. The thermodynamic properties of the complex aqueous solutions were represented with a modified Pitzer ion-interaction model.

  4. THERMODYNAMICS OF ELECTROLYTES. X. ENTHALPY AND THE EFFECT OF TEMPERATURE ON THE ACTIVITY COEFFICIENTS.

    Energy Technology Data Exchange (ETDEWEB)

    Silvester, Leonard F.; Pitzer, Kenneth S.

    1977-11-01

    Heat of dilution and of solution data are fitted to the form of equation corresponding to that used successfully for activity and osmotic coefficients over a wide range of concentration. The resulting parameters give the change with temperature of the activity and osmotic coefficients. Results are reported for 84 electrolytes of 1-1, 2-1, 3-1, and 2-2 valence types.

  5. Activity coefficients at infinite dilution and enthalpies of solution of methanol, 1-butanol, and 1-hexanol in 1-hexyl-3-methyl-imidazolium bis(trifluoromethyl-sulfonyl) imide

    International Nuclear Information System (INIS)

    Heintz, Andreas; Verevkin, Sergey P.; Lehmann, Jochen K.; Vasiltsova, Tatiana V.; Ondo, Daniel

    2007-01-01

    Activity coefficients at infinite dilution γ i ∼ of methanol, 1-butanol, and 1-hexanol in the ionic liquid 1-hexyl-3-methyl-imidazolium bis(trifluoromethyl-sulfonyl) imide ([HMIM][NTf 2 ]) have been determined by gas chromatography using the ionic liquids as stationary phase. The measurements were carried out at different temperatures between 298K and 396K. From the temperature dependence of the limiting activity coefficients partial molar excess enthalpies at infinite dilution H i E,∼ of the alcohol in the ionic liquid have been derived. Additionally, enthalpies of solution of the same alcohols in the [HMIM][NTf 2 ] have been measured at T=298.15K in the range of low concentrations using titration calorimetry. Results at infinite dilution, H i E,∼ , are compared with those indirectly obtained from activity coefficients in infinite dilution γ i ∼ . Within the experimental error of both methods thermodynamic consistency has been confirmed

  6. Interaction of a weak and a strong shock in reacting high enthalpy flow; Wechselwirkung einer starken und einer schwachen Stosswelle in reagierender Hochenthalpiestroemung

    Energy Technology Data Exchange (ETDEWEB)

    Schnieder, M.

    1998-11-01

    In the free piston driven shock tunnel HEG the interaction of shock waves in front of a blunt body is studied in reacting high enthalpy flow. The influence of high temperature effects is of interest. The so called type IV interaction produces a free jet that impinges onto the body and creates high pressure and heat loads on the body surface. A cylinder wedge model is used. At the cylinder surface pressure and heat flux are measured. Holographic interferometry and schlieren optic are applied to visualize the flow. The measured loads show unsteady behaviour. At higher Reynolds numbers the upper bow shock shows a strong disturbance. It is assumed that this disturbance is caused by an unstable shear layer if the convective Mach number (i.e. the Mach number of the flow relative to a frame of reference moving with the shear layer structures) is larger than one. A study of the influence of dissociation on the convective Mach number shows, that the convective Mach number increases. Numerical calculations and an analytical model, which is based on the ideal dissociating gas model and the Fay Riddell solution to stagnation point flows are discussed in comparison with the experiments. (orig.)

  7. High enthalpy gas dynamics

    CERN Document Server

    Rathakrishnan, Ethirajan

    2014-01-01

    This is an introductory level textbook which explains the elements of high temperature and high-speed gas dynamics. written in a clear and easy to follow style, the author covers all the latest developments in the field including basic thermodynamic principles, compressible flow regimes and waves propagation in one volume covers theoretical modeling of High Enthalpy Flows, with particular focus on problems in internal and external gas-dynamic flows, of interest in the fields of rockets propulsion and hypersonic aerodynamics High enthalpy gas dynamics is a compulsory course for aerospace engine

  8. The Atmospherically Important Reaction of Hydroxyl Radicals with Methyl Nitrate: A Theoretical Study Involving the Calculation of Reaction Mechanisms, Enthalpies, Activation Energies, and Rate Coefficients.

    Science.gov (United States)

    Ng, Maggie; Mok, Daniel K W; Lee, Edmond P F; Dyke, John M

    2017-09-07

    A theoretical study, involving the calculation of reaction enthalpies, activation energies, mechanisms, and rate coefficients, was made of the reaction of hydroxyl radicals with methyl nitrate, an important process for methyl nitrate removal in the earth's atmosphere. Four reaction channels were considered: formation of H 2 O + CH 2 ONO 2 , CH 3 OOH + NO 2 , CH 3 OH + NO 3 , and CH 3 O + HNO 3 . For all channels, geometry optimization and frequency calculations were performed at the M06-2X/6-31+G** level, while relative energies were improved at the UCCSD(T*)-F12/CBS level. The major channel is found to be the H abstraction channel, to give the products H 2 O + CH 2 ONO 2 . The reaction enthalpy (ΔH 298 K RX ) of this channel is computed as -17.90 kcal mol -1 . Although the other reaction channels are also exothermic, their reaction barriers are high (>24 kcal mol -1 ), and therefore these reactions do not contribute to the overall rate coefficient in the temperature range considered (200-400 K). Pathways via three transition states were identified for the H abstraction channel. Rate coefficients were calculated for these pathways at various levels of variational transition state theory including tunneling. The results obtained are used to distinguish between two sets of experimental rate coefficients, measured in the temperature range of 200-400 K, one of which is approximately an order of magnitude greater than the other. This comparison, as well as the temperature dependence of the computed rate coefficients, shows that the lower experimental values are favored. The implications of the results to atmospheric chemistry are discussed.

  9. Enthalpy-entropy compensation and the isokinetic temperature in ...

    Indian Academy of Sciences (India)

    Enthalpy-entropy compensation supposes that differences in activation enthalpy delta-H-++ for different reactions (or, typically inbiochemistry, the same reaction catalysed by enzymes obtained from different species) may be compensated for bydifferences in activation entropy delta-S-++. At the isokinetic temperature the ...

  10. Energetics of the interaction of the antitumour agent titanocene dichloride with glycine: enthalpy of formation of [Ti(η5-C5H5)2(OOCCH2NH3)2]Cl2

    International Nuclear Information System (INIS)

    Nunes, Paulo M.; Minas da Piedade, Manuel E.

    2004-01-01

    The standard molar enthalpy of formation of [Ti(η 5 -C 5 H 5 ) 2 (OOCCH 2 NH 3 ) 2 ]Cl 2 in the crystalline state, at T=298.15 K, was determined as Δ f H m 0 {[Ti(η 5 -C 5 H 5 ) 2 (OOCCH 2 NH 3 ) 2 ]Cl 2 , cr}=-(1447.6 ± 8.1) kJ · mol -1 , by reaction-solution calorimetry. A discussion of the energetics of the direct interaction of the antitumour agent Ti(η 5 -C 5 H 5 ) 2 Cl 2 with glycine is also presented

  11. Calibration models for high enthalpy calorimetric probes.

    Science.gov (United States)

    Kannel, A

    1978-07-01

    The accuracy of gas-aspirated liquid-cooled calorimetric probes used for measuring the enthalpy of high-temperature gas streams is studied. The error in the differential temperature measurements caused by internal and external heat transfer interactions is considered and quantified by mathematical models. The analysis suggests calibration methods for the evaluation of dimensionless heat transfer parameters in the models, which then can give a more accurate value for the enthalpy of the sample. Calibration models for four types of calorimeters are applied to results from the literature and from our own experiments: a circular slit calorimeter developed by the author, single-cooling jacket probe, double-cooling jacket probe, and split-flow cooling jacket probe. The results show that the models are useful for describing and correcting the temperature measurements.

  12. Low enthalpy Na-chloride waters from the Lunigiana and Garfagnana grabens, Northern Apennines, Italy: Tracing fluid connections and basement interactions via chemical and isotopic compositions

    Science.gov (United States)

    Boschetti, Tiziano; Toscani, Lorenzo; Barbieri, Maurizio; Mucchino, Claudio; Marino, Tiziana

    2017-12-01

    The Na-Cl waters from NW Tuscany (central Italy) record similar water isotopic and major chemical compositions, which demonstrate their meteoric origin and interactions with Upper Triassic evaporites and the metamorphic units of the Paleozoic basement. Slight differences are found in the deep temperature-pressure conditions of the Lunigiana graben (39-42 °C/143-145 bar) and the Garfagnana graben (73-78 °C/250-256 bar). In particular, the thermal fluids outpouring from Garfagnana are probably related to a common deep reservoir or interconnected fluids. Their differences are mainly evidenced by strontium isotopic ratio data (87Sr/86Sr), which combined with previously published sulfur isotope ratios (34S/32S) demonstrate the involvement of vein barites in water-rock interactions. Most likely, these minerals formed during Upper Oligocene-Miocene tectogenesis due to the mixing of fluids from the Verrucano Group and Upper Triassic units. The results of this hydrogeochemical study of the deep Na-Cl fluids could better clarify the distribution of the Verrucano Group within this area and the related discrepancies in the stratigraphic interpretations of the Palaeozoic-Mesozoic transition. Furthermore, the possible presence of an interconnected reservoir could be used to help interpret data produced by the local geochemical monitoring of seismic activity.

  13. Enthalpies of fusion and enthalpies of solvation of aromatic hydrocarbons derivatives: Estimation of sublimation enthalpies at 298.15 K

    Energy Technology Data Exchange (ETDEWEB)

    Solomonov, Boris N., E-mail: boris.solomonov@kpfu.ru; Nagrimanov, Ruslan N.; Varfolomeev, Mikhail A.; Buzyurov, Aleksey V.; Mukhametzyanov, Timur A.

    2016-03-20

    Graphical abstract: - Highlights: • Solution enthalpies of aromatic hydrocarbons derivatives (ArHD) were measured at 298.15 K. • Solution enthalpies of ArHD in benzene at 298.15 K are equal to their fusion enthalpy at melting point. • Sublimation enthalpies of 80 ArHD were calculated as a sum of fusion and solvation enthalpies. • Obtained sublimation enthalpies are in good agreement with the recommended literature data. - Abstract: Enthalpy of sublimation of solid compound can be found using the values of solution enthalpy and solvation enthalpy in any solvent. In this work enthalpies of solution at infinite dilution of a number of aromatic hydrocarbons derivatives in benzene were measured at 298.15 K. Comparison between experimental and literature solution enthalpies in benzene at 298.15 K and fusion enthalpies at melting temperature of aromatic hydrocarbon derivatives showed, that these values are approximately equal. Thereby, fusion enthalpies at melting temperature can be used instead of their solution enthalpies in benzene at 298.15 K for calculation of sublimation enthalpies at 298.15 K. Solvation enthalpies in benzene at 298.15 K required for this procedure were calculated using group additivity scheme. The sublimation enthalpies of 80 aromatic hydrocarbons derivatives at 298.15 K were evaluated as a difference between fusion enthalpies at melting temperature and solvation enthalpies in benzene at 298.15 K. Obtained in this work values of sublimation enthalpy at 298.15 K for studied compounds were in a good agreement with available literature data.

  14. Interaction, activity and knowledge

    DEFF Research Database (Denmark)

    Elbeshausen, Hans; Ilgenayeva, Valentyna

    2016-01-01

    to analyze the knowledge-power-relation essential for transformational and governmental processes in knowledge-societies. The dialectics between the rationalization of power and the politicization of knowledge are visible in the techniques used in social engineering and political administration. Social...... research on trans-disciplinary methodologies and designs should be emphasized. Social implications – Identifying the common grounds of social transformation where socio-cultural activities are considered as co-cooperation, social relation and communication – as co-cognition. This implies that a...

  15. Enthalpy-entropy compensation: the role of solvation.

    Science.gov (United States)

    Dragan, Anatoliy I; Read, Christopher M; Crane-Robinson, Colyn

    2017-05-01

    Structural modifications to interacting systems frequently lead to changes in both the enthalpy (heat) and entropy of the process that compensate each other, so that the Gibbs free energy is little changed: a major barrier to the development of lead compounds in drug discovery. The conventional explanation for such enthalpy-entropy compensation (EEC) is that tighter contacts lead to a more negative enthalpy but increased molecular constraints, i.e., a compensating conformational entropy reduction. Changes in solvation can also contribute to EEC but this contribution is infrequently discussed. We review long-established and recent cases of EEC and conclude that the large fluctuations in enthalpy and entropy observed are too great to be a result of only conformational changes and must result, to a considerable degree, from variations in the amounts of water immobilized or released on forming complexes. Two systems exhibiting EEC show a correlation between calorimetric entropies and local mobilities, interpreted to mean conformational control of the binding entropy/free energy. However, a substantial contribution from solvation gives the same effect, as a consequence of a structural link between the amount of bound water and the protein flexibility. Only by assuming substantial changes in solvation-an intrinsically compensatory process-can a more complete understanding of EEC be obtained. Faced with such large, and compensating, changes in the enthalpies and entropies of binding, the best approach to engineering elevated affinities must be through the addition of ionic links, as they generate increased entropy without affecting the enthalpy.

  16. Enthalpy of Formation of N2H4 (Hydrazine) Revisited.

    Science.gov (United States)

    Feller, David; Bross, David H; Ruscic, Branko

    2017-08-17

    In order to address the accuracy of the long-standing experimental enthalpy of formation of gas-phase hydrazine, fully confirmed in earlier versions of Active Thermochemical Tables (ATcT), the provenance of that value is re-examined in light of new high-end calculations of the Feller-Peterson-Dixon (FPD) variety. An overly optimistic determination of the vaporization enthalpy of hydrazine, which created an unrealistically strong connection between the gas phase thermochemistry and the calorimetric results defining the thermochemistry of liquid hydrazine, was identified as the probable culprit. The new enthalpy of formation of gas-phase hydrazine, based on balancing all available knowledge, was determined to be 111.57 ± 0.47 kJ/mol at 0 K (97.42 ± 0.47 kJ/mol at 298.15 K). Close agreement was found between the ATcT (even excluding the latest theoretical result) and the FPD enthalpy.

  17. Enthalpies of solution, enthalpies of fusion and enthalpies of solvation of polyaromatic hydrocarbons: Instruments for determination of sublimation enthalpy at 298.15 K

    Energy Technology Data Exchange (ETDEWEB)

    Solomonov, Boris N., E-mail: boris.solomonov@ksu.ru; Varfolomeev, Mikhail A.; Nagrimanov, Ruslan N.; Mukhametzyanov, Timur A.; Novikov, Vladimir B.

    2015-12-20

    Graphical abstract: - Highlights: • Solution enthalpies of aromatic hydrocarbons were measured at 298.15 K. • Solution enthalpy of aromatic hydrocarbons in benzene is equal to their fusion enthalpy. • Method for calculation of solvation enthalpy of aromatic hydrocarbons was proposed. • Approach for estimation of aromatic hydrocarbons sublimation enthalpy was developed. • Obtained sublimation enthalpies coincide well with the recommended literature data. - Abstract: In this work a simple method for calculation of solvation enthalpies of polyaromatic hydrocarbons (PAHs) in various solvents at 298.15 K was proposed. According to this method the enthalpy of solvation of any polyaromatic hydrocarbon in a particular solvent can be calculated on the basis of the general formula of the compound, the solvation enthalpy of benzene in the same solvent and parameter related to the contribution of hydrogen atom into solvation enthalpy. The validity of the proposed method was confirmed by the comparison of calculated and experimentally measured values of solvation enthalpies of PAHs in benzene, tetrahydrofuran and acetonitrile. This method was used for determination of the sublimation enthalpy of PAHs at 298.15 K based on the general relationship between the enthalpy of sublimation/vaporization of the compound of interest and its enthalpies of solution and solvation in the same solvent at 298.15 K. Enthalpies of solution at infinite dilution of several PAHs were measured in acetonitrile, benzene and tetrahydrofuran at 298.15 K. It was shown that solution enthalpies of PAHs in benzene at 298.15 K are approximately equal to their fusion enthalpies at the melting temperature. Solvation enthalpies of 15 PAHs at 298.15 K calculated according to the proposed method together with corresponding fusion enthalpy values (at the melting temperature) were used to calculate the sublimation enthalpy values at 298.15 K. Comparison of the obtained results with recommended values of

  18. Interaction in activity location scheduling

    NARCIS (Netherlands)

    Tabak, V.; Vries, de B.; Dijkstra, J.; Jessurun, A.J.

    2006-01-01

    In this paper we discuss the interaction in activity location scheduling which is the main subject of an ongoing research project called "User Simulation of Space Utilization". The aim of this research project is to develop an overall model for the simulation of human movement and utilization of

  19. Enthalpies of vaporization of some acetylene peroxy derivatives of carboranes-12

    International Nuclear Information System (INIS)

    Dibrivnyj, V.N.; Pistun, Z.E.; Van-Chin-Syan, Yu.Ya.; Yuvchenko, A.P.; Zvereva, T.D.

    1999-01-01

    Temperature dependences of saturated vapor pressure and vaporization enthalpies of five acetylene peroxy derivatives of carboranes-12 are determined by the Knudsen effusion method. Enthalpies and melting points of crystals, as well as temperatures of liquid compounds decomposition start are determined by the method of differential scanning calorimetry. Comparison of evaporation enthalpies determined in the study confirms the conclusions on non-additive character of intermolecular interaction in carboranes and their derivatives, which have been made previously [ru

  20. Enthalpy-entropy compensation in protein unfolding

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    Enthalpy-entropy compensation was found to be a universal law in protein unfolding based on over 3 000 experimental data. Water molecular reorganization accompanying the protein unfolding was suggested as the origin of the enthalpy-entropy compensation in protein unfolding. It is indicated that the enthalpy-entropy compensation constitutes the physical foundation that satisfies the biological need of the small free energy changes in protein unfolding, without the sacrifice of the bio-diversity of proteins. The enthalpy-entropy compensation theory proposed herein also provides valuable insights into the Privalov's puzzle of enthalpy and entropy convergence in protein unfolding.

  1. Enthalpy of formation of zircon

    International Nuclear Information System (INIS)

    Ellison, A.J.G.; Navrotsky, A.

    1992-01-01

    Using high-temperature solution calorimetry in molt 2PbO · B 2 O 3 , the enthalpy of reaction of the formation of zircon, ZrSiO 4 , from its constituent oxides has been determined: Δ 4 H 977 (ZrSiO 4 ) = -27.9 (±1.9) kJ/mol. With previously reported data for the heat contents of ZrO 2 SiO 2 and ZrSiO 4 and standard-state enthalpies of formation of ZrO 2 and SiO 2 , we obtain Δ f H 298 degrees. (ZrSiO 4 ) = -2034.2 (±3.1) kJ/mol and Δ t G 298 degrees (ZrSiO 4 ) = -1919.8 kJ/mol. The free energy value is in excellent agreement with a range previously estimated from solid-state reaction equilibria. At higher temperature also the data are in close agreement with existing data, though the data sets diverge somewhat with increasing T. In this paper the limitations of the data for predicting the breakdown temperature of zircon into its constituent oxides are discussed

  2. Status on high enthalpy geothermal resources in Greece

    International Nuclear Information System (INIS)

    Koutinas, G.A.

    1990-01-01

    Greece is privileged to have many high and medium enthalpy geothermal resources. Related activities during the last 5 years were conducted mainly on the previously discovered geothermal fields of Milos, Nisyros and Lesvos islands, without any deep geothermal drilling. Most efforts were focused on the demonstration of a high enthalpy geothermal reservoir on Milos, by generating electricity from high salinity fluid, with a 2 MW pilot plant. Significant experience has been gained there, by solving technical problems, but still site specific constraints have to be overcome in order to arrive at a comprehensive feasibility study, leading to the development phase. A pre-feasibility study has been carried out in the Nisyros geothermal field. Moreover, a detailed geoscientific exploration program has been completed on Lesvos island, where very promising geothermal areas have been identified. In this paper, reference is made to the most important data concerning high enthalpy geothermal resources by emphasizing the Milos geothermal field

  3. Enthalpies of sublimation of fullerenes by thermogravimetry

    Energy Technology Data Exchange (ETDEWEB)

    Martínez-Herrera, Melchor; Campos, Myriam; Torres, Luis Alfonso; Rojas, Aarón, E-mail: arojas@cinvestav.mx

    2015-12-20

    Graphical abstract: - Highlights: • Enthalpies of sublimation of fullerenes were measured by thermogravimetry. • Results of enthalpies of sublimation are comparable with data reported in literature. • Not previously reported enthalpy of sublimation of C{sub 78} is supplied in this work. • Enthalpies of sublimation show a strong dependence with the number of carbon atoms in the cluster. • Enthalpies of sublimation are congruent with dispersion forces ruling cohesion of solid fullerene. - Abstract: The enthalpies of sublimation of fullerenes, as measured in the interval of 810–1170 K by thermogravimetry and applying the Langmuir equation, are reported. The detailed experimental procedure and its application to fullerenes C{sub 60}, C{sub 70}, C{sub 76}, C{sub 78} and C{sub 84} are supplied. The accuracy and uncertainty associated with the experimental results of the enthalpy of sublimation of these fullerenes show that the reliability of the measurements is comparable to that of other indirect high-temperature methods. The results also indicate that the enthalpy of sublimation increases proportionally to the number of carbon atoms in the cluster but there is also a strong correlation between the enthalpy of sublimation and the polarizability of each fullerene.

  4. Enthalpies of Formation of Hydrazine and Its Derivatives.

    Science.gov (United States)

    Dorofeeva, Olga V; Ryzhova, Oxana N; Suchkova, Taisiya A

    2017-07-20

    Enthalpies of formation, Δ f H 298 ° , in both the gas and condensed phase, and enthalpies of sublimation or vaporization have been estimated for hydrazine, NH 2 NH 2 , and its 36 various derivatives using quantum chemical calculations. The composite G4 method has been used along with isodesmic reaction schemes to derive a set of self-consistent high-accuracy gas-phase enthalpies of formation. To estimate the enthalpies of sublimation and vaporization with reasonable accuracy (5-20 kJ/mol), the method of molecular electrostatic potential (MEP) has been used. The value of Δ f H 298 ° (NH 2 NH 2 ,g) = 97.0 ± 3.0 kJ/mol was determined from 75 isogyric reactions involving about 50 reference species; for most of these species, the accurate Δ f H 298 ° (g) values are available in Active Thermochemical Tables (ATcT). The calculated value is in excellent agreement with the reported results of the most accurate models based on coupled cluster theory (97.3 kJ/mol, the average of six calculations). Thus, the difference between the values predicted by high-level theoretical calculations and the experimental value of Δ f H 298 ° (NH 2 NH 2 ,g) = 95.55 ± 0.19 kJ/mol recommended in the ATcT and other comprehensive reference sources is sufficiently large and requires further investigation. Different hydrazine derivatives have been also considered in this work. For some of them, both the enthalpy of formation in the condensed phase and the enthalpy of sublimation or vaporization are available; for other compounds, experimental data for only one of these properties exist. Evidence of accuracy of experimental data for the first group of compounds was provided by the agreement with theoretical Δ f H 298 ° (g) value. The unknown property for the second group of compounds was predicted using the MEP model. This paper presents a systematic comparison of experimentally determined enthalpies of formation and enthalpies of sublimation or vaporization with the results of

  5. Study on the enthalpy of solution and enthalpy of dilution for the ionic liquid [C3mim][Val] (1-propyl-3-methylimidazolium valine)

    International Nuclear Information System (INIS)

    Guan Wei; Li Long; Ma Xiaoxue; Tong Jing; Fang Dawei; Yang Jiazhen

    2012-01-01

    Graphical abstract: The thermodynamic cycle for estimation of the hydration enthalpy of ionic liquid [C 3 mim][Val]. Highlights: ► A new amino acid ionic liquid [C 3 mim][Val] was prepared. ► The molar enthalpies of solution of the ionic liquid. ► The hydration enthalpy of the cation [C 3 mim] + was estimated. ► The molar enthalpies of dilution, of aqueous [C 3 mim][Val] were measured. - Abstract: A new amino acid ionic liquid (AAIL) [C 3 mim][Val] (1-propyl-3-methylimidazolium valine) was prepared by the neutralization method. Using the solution-reaction isoperibol calorimeter, molar solution enthalpies of the ionic liquid [C 3 mim][Val] with known amounts of water and with different concentrations in molality were measured at T = 298.15 K. In terms of standard addition method (SAM) and Archer’s method, the standard molar enthalpy of solution for [C 3 mim][Val] without water, Δ s H m ∘ = (−55.7 ± 0.4) kJ · mol −1 , was obtained. The hydration enthalpy of the cation [C 3 mim] + , ΔH + ([C 3 mim] + ) = −226 kJ · mol −1 , was estimated in terms of Glasser’s theory. Using the RD496-III heat conduction microcalorimeter, the molar enthalpies of dilution, Δ D H m (m i → m f ), of aqueous [C 3 mim][Val] with various values of molality were measured. The values of Δ D H m (m i → m f ) were fitted to Pitzer’s ion-interaction model and the values of apparent relative molar enthalpy, φ L, calculated using Pitzer’s ion-interaction model.

  6. The enthalpies of formation of two dibenzocyclooctadienones

    International Nuclear Information System (INIS)

    Perisanu, St.; Contineanu, Iulia; Banciu, M.D.; Liebman, Joel F.; Farivar, Behzad S.; Mullan, Melissa A.; Chickos, James S.; Rath, Nigam; Hillesheim, Dorothea M.

    2003-01-01

    The standard molar enthalpies of formation (Δ f H m 0 (s)/kJ mol -1 ) for 2,3:6,7-dibenzocycloocta-2,6-dien-1-one and 2,3:7,8-dibenzocycloocta-2,7-dien-1-one [6H-11,12-dihydro-dibenzo[a,e]cycloocten-5-one (ketone 1) and 10H-11,12-dihydrodibenzo[a,d]-cycloocten-5-one (ketone 2), respectively] were derived from enthalpies of combustion, measured by means of a microbomb calorimeter. The fusion and vaporization enthalpies of these compounds were obtained from DSC and correlation gas chromatography measurements. The standard molar enthalpies of formation in the gas phase were calculated by combining the condensed phase standard molar enthalpies of formation with the fusion and vaporization enthalpies adjusted to 298.15 K. Values for Δ f H m 0 (g) of (-39.9±5.5) and (-14.8±5.3) kJ mol -1 were obtained for 2,3:6,7-dibenzocycloocta-2,6-dien-1-one and 2,3:7,8-dibenzocycloocta-2,7-dien-1-one, respectively. Quantum chemical calculations are reported for the compounds investigated experimentally and an additional four isomers. Isomerization enthalpies are derived from computed energies. The enthalpies of formation are also calculated by group additivity, compared with the experimental values and then correlated with the structure of the molecules investigated. The X-ray analysis of ketone 1 is also reported

  7. The enthalpy of sublimation of cubane

    International Nuclear Information System (INIS)

    Bashir-Hashemi, A.; Chickos, James S.; Hanshaw, William; Zhao Hui; Farivar, Behzad S.; Liebman, Joel F.

    2004-01-01

    The sublimation enthalpy of cubane, a key reference material for force field and quantum mechanical computations, was measured by combining the vaporization enthalpy at T = 298.15 K to the sum of the fusion enthalpy measured at T = 405 K and a solid-solid phase transition that occurs at T 394 K. The fusion and solid-solid phase transitions were measured previously. A sublimation enthalpy value of (55.2 ± 2.0) kJ mol -1 at T = 298.15 K was obtained. This value compares quite favorably the value obtained by comparing the sublimation enthalpy of similar substances as a function of their molar masses but is at odds with earlier measurements

  8. The enthalpy of sublimation of cubane

    Energy Technology Data Exchange (ETDEWEB)

    Bashir-Hashemi, A.; Chickos, James S.; Hanshaw, William; Zhao Hui; Farivar, Behzad S.; Liebman, Joel F

    2004-12-15

    The sublimation enthalpy of cubane, a key reference material for force field and quantum mechanical computations, was measured by combining the vaporization enthalpy at T = 298.15 K to the sum of the fusion enthalpy measured at T = 405 K and a solid-solid phase transition that occurs at T 394 K. The fusion and solid-solid phase transitions were measured previously. A sublimation enthalpy value of (55.2 {+-} 2.0) kJ mol{sup -1} at T = 298.15 K was obtained. This value compares quite favorably the value obtained by comparing the sublimation enthalpy of similar substances as a function of their molar masses but is at odds with earlier measurements.

  9. A combined experimental and computational investigation of excess molar enthalpies of (nitrobenzene + alkanol) mixtures

    International Nuclear Information System (INIS)

    Neyband, Razieh Sadat; Zarei, Hosseinali

    2015-01-01

    Highlights: • Excess molar enthalpies for the binary mixtures of nitrobenzene + alkanols mixtures were measured. • The infinite dilution excess partial molar enthalpies were calculated using the ab initio methods. • The PCM calculations were performed. • The computed excess partial molar enthalpies at infinite dilution were compared to experimental results. - Abstract: Excess molar enthalpies (H m E ) for the binary mixtures of {(nitrobenzene + ethanol), 1-propanol, 2-propanol, 1-butanol and 2-butanol} have been measured over the entire composition range at ambient pressure (81.5 kPa) and temperature 298 K using a Parr 1455 solution calorimeter. From the experimental results, the excess partial molar enthalpies (H i E ) and excess partial molar enthalpies at infinite dilution (H i E,∞ ) were calculated. The excess molar enthalpies (H m E ) are positive for all {nitrobenzene (1) + alkanol (2)} mixtures over the entire composition range. A state-of-the-art computational strategy for the evaluation of excess partial molar enthalpies at infinite dilution was followed at the M05-2X/6-311++G ∗∗ level of theory with the PCM model. The experimental excess partial molar enthalpies at infinite dilution have been compared to the computational data of the ab initio in liquid phase. Integrated experimental and computational results help to clarify the nature of the intermolecular interactions in {nitrobenzene (1) + alkanol (2)} mixtures. The experimental and computational work which was done in this study complements and extends the general research on the computation of excess partial molar enthalpy at infinite dilution of binary mixtures

  10. Enthalpies of solution of ampicillin, amoxycillin and their binary mixtures at 310.15 K.

    Science.gov (United States)

    Jain, D V; Kashid, N; Kapoor, S; Chadha, R

    2000-05-15

    Enthalpies of solutions of ampicillin, amoxycillin and their binary mixtures have been determined at pH 2, 5, and 7 using C-80 calorimeter. The systems showed endothermic behaviour; molar enthalpies of solutions of ampicillin were determined to be 13.32, 15.89 and 23.21 kJ mol(-1) and amoxycillin were 16.32, 18.45 and 26. 25 kJ mol(-1) at pH 2, 5, and 7, respectively. The excess molar enthalpies of solution have also been calculated to find any interaction between these two drugs.

  11. New Insight into the Hydrogen Evolution Reaction under Buffered Near-Neutral pH Conditions: Enthalpy and Entropy of Activation

    KAUST Repository

    Shinagawa, Tatsuya; Takanabe, Kazuhiro

    2016-01-01

    performance was summarized with respect to the binding energy of the reaction intermediate species, a classic volcano-shaped relationship was obtained. Interestingly, the temperature sensitivity analysis disclosed that smaller activation energies did

  12. Anomalous enthalpy relaxation in vitreous silica

    DEFF Research Database (Denmark)

    Yue, Yuanzheng

    2015-01-01

    scans. It is known that the liquid fragility (i.e., the speed of the viscous slow-down of a supercooled liquid at its Tg during cooling) has impact on enthalpy relaxation in glass. Here, we find that vitreous silica (as a strong system) exhibits striking anomalies in both glass transition and enthalpy...... relaxation compared to fragile oxide systems. The anomalous enthalpy relaxation of vitreous silica is discovered by performing the hyperquenching-annealing-calorimetry experiments. We argue that the strong systems like vitreous silica and vitreous Germania relax in a structurally cooperative manner, whereas...... the fragile ones do in a structurally independent fashion. We discuss the origin of the anomalous enthalpy relaxation in the HQ vitreous silica....

  13. Enthalpies of a binary alloy during solidification

    Science.gov (United States)

    Poirier, D. R.; Nandapurkar, P.

    1988-01-01

    The purpose of the paper is to present a method of calculating the enthalpy of a dendritic alloy during solidification. The enthalpies of the dendritic solid and interdendritic liquid of alloys of the Pb-Sn system are evaluated, but the method could be applied to other binaries, as well. The enthalpies are consistent with a recent evaluation of the thermodynamics of Pb-Sn alloys and with the redistribution of solute in the same during dendritic solidification. Because of the heat of mixing in Pb-Sn alloys, the interdendritic liquid of hypoeutectic alloys (Pb-rich) of less than 50 wt pct Sn has enthalpies that increase as temperature decreases during solidification.

  14. Enthalpies of solution of methylcalix[4]resorcinarene in non-aqueous solvents as a function of concentration and temperature

    Energy Technology Data Exchange (ETDEWEB)

    Riveros, Diana C. [Laboratorio de Termodinamica de Soluciones, Departamento de Quimica, Facultad de Ciencias, Universidad de los Andes, Bogota D.C. (Colombia); Martinez, Fleming [Grupo de Investigaciones Farmaceutico-Fisicoquimicas, Departamento de Farmacia, Facultad de Ciencias, Universidad Nacional de Colombia, Bogota D.C. (Colombia); Vargas, Edgar F., E-mail: edvargas@uniandes.edu.co [Laboratorio de Termodinamica de Soluciones, Departamento de Quimica, Facultad de Ciencias, Universidad de los Andes, Bogota D.C. (Colombia)

    2012-11-20

    Highlights: Black-Right-Pointing-Pointer The solution enthalpies of methylcalix[4]resorcinarene in alcohols have been measured. Black-Right-Pointing-Pointer The solution enthalpies of methylcalix[4]resorcinarene in alcohols are endothermic. Black-Right-Pointing-Pointer Enthalpies of transference are interpreted in terms of proton donor capacity of alcohols. - Abstract: Enthalpies of solution of 2,8,14,20-tetramethyl-4,6,10,12,16,18,22,24-octahydroxyresorci[4]arene in methanol, ethanol and propanol as a function of molal concentration at (288.15, 298.15 and 308.15) K were measured calorimetrically. The enthalpies of solvation were estimated. Using propanol as the referent solvent, transfer properties to other alcohols were also calculated. In addition, temperature dependence of the enthalpy of solution at infinite dilution was also obtained. The data were interpreted in terms of solute-solvent interactions.

  15. Enthalpies of solution of methylcalix[4]resorcinarene in non-aqueous solvents as a function of concentration and temperature

    International Nuclear Information System (INIS)

    Riveros, Diana C.; Martínez, Fleming; Vargas, Edgar F.

    2012-01-01

    Highlights: ► The solution enthalpies of methylcalix[4]resorcinarene in alcohols have been measured. ► The solution enthalpies of methylcalix[4]resorcinarene in alcohols are endothermic. ► Enthalpies of transference are interpreted in terms of proton donor capacity of alcohols. - Abstract: Enthalpies of solution of 2,8,14,20-tetramethyl-4,6,10,12,16,18,22,24-octahydroxyresorci[4]arene in methanol, ethanol and propanol as a function of molal concentration at (288.15, 298.15 and 308.15) K were measured calorimetrically. The enthalpies of solvation were estimated. Using propanol as the referent solvent, transfer properties to other alcohols were also calculated. In addition, temperature dependence of the enthalpy of solution at infinite dilution was also obtained. The data were interpreted in terms of solute–solvent interactions.

  16. Enthalpies of vaporization of organometallic compounds

    International Nuclear Information System (INIS)

    Kuznetsov, N.T.; Sevast'yanov, V.G.; Mitin, V.A.; Krasnodubskaya, S.V.; Zakharov, L.N.; Domrachev, G.A.; AN SSSR, Gor'kij. Inst. Khimii)

    1987-01-01

    A possibility to use the method of additive schemes for the calculation of vaporizaton enthalpies of uranium organometallic compounds is discussed while comparing the values obtained using the method with experimental data. The possibility of apriori evaluation of evaporation enthalpy values of different uranium compounds using the method of additive schemes and structural characteristics of molecules, such as the sum of ligand solid angles, is shown

  17. The enthalpies of formation of two dibenzocyclooctadienones

    Energy Technology Data Exchange (ETDEWEB)

    Perisanu, St.; Contineanu, Iulia; Banciu, M.D.; Liebman, Joel F.; Farivar, Behzad S.; Mullan, Melissa A.; Chickos, James S.; Rath, Nigam; Hillesheim, Dorothea M

    2003-04-17

    The standard molar enthalpies of formation ({delta}{sub f}H{sub m}{sup 0}(s)/kJ mol{sup -1}) for 2,3:6,7-dibenzocycloocta-2,6-dien-1-one and 2,3:7,8-dibenzocycloocta-2,7-dien-1-one [6H-11,12-dihydro-dibenzo[a,e]cycloocten-5-one (ketone 1) and 10H-11,12-dihydrodibenzo[a,d]-cycloocten-5-one (ketone 2), respectively] were derived from enthalpies of combustion, measured by means of a microbomb calorimeter. The fusion and vaporization enthalpies of these compounds were obtained from DSC and correlation gas chromatography measurements. The standard molar enthalpies of formation in the gas phase were calculated by combining the condensed phase standard molar enthalpies of formation with the fusion and vaporization enthalpies adjusted to 298.15 K. Values for {delta}{sub f}H{sub m}{sup 0}(g) of (-39.9{+-}5.5) and (-14.8{+-}5.3) kJ mol{sup -1} were obtained for 2,3:6,7-dibenzocycloocta-2,6-dien-1-one and 2,3:7,8-dibenzocycloocta-2,7-dien-1-one, respectively. Quantum chemical calculations are reported for the compounds investigated experimentally and an additional four isomers. Isomerization enthalpies are derived from computed energies. The enthalpies of formation are also calculated by group additivity, compared with the experimental values and then correlated with the structure of the molecules investigated. The X-ray analysis of ketone 1 is also reported.

  18. New Insight into the Hydrogen Evolution Reaction under Buffered Near-Neutral pH Conditions: Enthalpy and Entropy of Activation

    KAUST Repository

    Shinagawa, Tatsuya

    2016-10-06

    Electrochemical conversion of thermodynamically stable chemicals of water and carbon dioxide is regarded as a core technology for achieving sustainability in our society. In both cases, the electrochemical hydrogen evolution reaction (HER) is a key reaction, particularly at near-neutral pH. This study addresses the kinetic aspects of the HER in buffered near-neutral pH conditions using a variety of electrode materials (W, Ni, Pt, Au, and Cu) over a wide temperature range (299–346 K). When the overall performance was summarized with respect to the binding energy of the reaction intermediate species, a classic volcano-shaped relationship was obtained. Interestingly, the temperature sensitivity analysis disclosed that smaller activation energies did not always lead to higher performance in 1.5 mol L–1 K-phosphate solution (pH 5.8). Detailed analysis of the temperature- and potential-dependent parameters revealed that smaller activation energies coincided with smaller values of the pre-exponential factor in the Arrhenius’ equation (associated with the entropy of activation). Due to the trade-off relationship of enthalpy–entropy compensation in the current system, the conventional approach of mixing elements of lower and higher binding energies to the intermediate species failed: even though Ni–Cu showed lower apparent activation energy, its activity toward the HER was between that of Ni and Cu due to the lowered entropy of activation. This study demonstrates the unrevealed fundamental aspects of the HER in buffered near-neutral condition, which contributes to the rational development of efficient energy and material conversion systems.

  19. Activation-energy for the reaction h+oh--]eaq- - kinetic determination of the enthalpy and entropy of solvation of the hydrated electron

    DEFF Research Database (Denmark)

    Hickle, B.; Sehested, Knud

    1985-01-01

    The reaction between atomic hydrogen and hydroxide ion in aqueous solutions H + OH- - eaq- + H20 has been studied by pulse radiolysis. The rate constant was measured at pH 11.7 and 12 by following the growth of the hydrated electron absorption at 600 nm. The activation energy of the reaction has...

  20. Estimating the melting point, entropy of fusion, and enthalpy of ...

    Science.gov (United States)

    The entropies of fusion, enthalies of fusion, and melting points of organic compounds can be estimated through three models developed using the SPARC (SPARC Performs Automated Reasoning in Chemistry) platform. The entropy of fusion is modeled through a combination of interaction terms and physical descriptors. The enthalpy of fusion is modeled as a function of the entropy of fusion, boiling point, and fexibility of the molecule. The melting point model is the enthlapy of fusion divided by the entropy of fusion. These models were developed in part to improve SPARC's vapor pressure and solubility models. These models have been tested on 904 unique compounds. The entropy model has a RMS of 12.5 J mol-1K-1. The enthalpy model has a RMS of 4.87 kJ mol-1. The melting point model has a RMS of 54.4°C. Published in the journal, SAR and QSAR in Environmental Research

  1. Vapor pressures and sublimation enthalpies of novel bicyclic heterocycle derivatives

    International Nuclear Information System (INIS)

    Blokhina, Svetlana V.; Ol’khovich, Marina V.; Sharapova, Angelica V.; Perlovich, German L.; Proshin, Alexey N.

    2014-01-01

    Highlights: • The vapor pressures of novel bicyclo-derivatives of amine were measured. • Thermodynamic functions of sublimation were calculated. • The influence of substituent structure and chemical nature on the vapor pressure was studied. -- Abstract: The vapor pressures of five novel bicyclic heterocycle derivatives were measured over the temperature 341.15 to 396.15 K using the transpiration method by means of an inert gas carrier. From these results the standard enthalpies and Gibbs free energies of sublimation at the temperature 298.15 K were calculated. The effects of alkyl- and chloro-substitutions on changes in the thermodynamic functions have been investigated. Quantitative structure–property relationship on the basis HYBOT physico-chemical descriptors for biologically active compounds have been developed to predict the sublimation enthalpies and Gibbs free energies of the compounds studied

  2. Characterization of Adsorption Enthalpy of Novel Water-Stable Zeolites and Metal-Organic Frameworks

    Science.gov (United States)

    Kim, Hyunho; Cho, H. Jeremy; Narayanan, Shankar; Yang, Sungwoo; Furukawa, Hiroyasu; Schiffres, Scott; Li, Xiansen; Zhang, Yue-Biao; Jiang, Juncong; Yaghi, Omar M.; Wang, Evelyn N.

    2016-01-01

    Water adsorption is becoming increasingly important for many applications including thermal energy storage, desalination, and water harvesting. To develop such applications, it is essential to understand both adsorbent-adsorbate and adsorbate-adsorbate interactions, and also the energy required for adsorption/desorption processes of porous material-adsorbate systems, such as zeolites and metal-organic frameworks (MOFs). In this study, we present a technique to characterize the enthalpy of adsorption/desorption of zeolites and MOF-801 with water as an adsorbate by conducting desorption experiments with conventional differential scanning calorimetry (DSC) and thermogravimetric analyzer (TGA). With this method, the enthalpies of adsorption of previously uncharacterized adsorbents were estimated as a function of both uptake and temperature. Our characterizations indicate that the adsorption enthalpies of type I zeolites can increase to greater than twice the latent heat whereas adsorption enthalpies of MOF-801 are nearly constant for a wide range of vapor uptakes.

  3. Characterization of Adsorption Enthalpy of Novel Water-Stable Zeolites and Metal-Organic Frameworks

    Science.gov (United States)

    Kim, Hyunho; Cho, H. Jeremy; Narayanan, Shankar; Yang, Sungwoo; Furukawa, Hiroyasu; Schiffres, Scott; Li, Xiansen; Zhang, Yue-Biao; Jiang, Juncong; Yaghi, Omar M.; Wang, Evelyn N.

    2016-01-01

    Water adsorption is becoming increasingly important for many applications including thermal energy storage, desalination, and water harvesting. To develop such applications, it is essential to understand both adsorbent-adsorbate and adsorbate-adsorbate interactions, and also the energy required for adsorption/desorption processes of porous material-adsorbate systems, such as zeolites and metal-organic frameworks (MOFs). In this study, we present a technique to characterize the enthalpy of adsorption/desorption of zeolites and MOF-801 with water as an adsorbate by conducting desorption experiments with conventional differential scanning calorimetry (DSC) and thermogravimetric analyzer (TGA). With this method, the enthalpies of adsorption of previously uncharacterized adsorbents were estimated as a function of both uptake and temperature. Our characterizations indicate that the adsorption enthalpies of type I zeolites can increase to greater than twice the latent heat whereas adsorption enthalpies of MOF-801 are nearly constant for a wide range of vapor uptakes. PMID:26796523

  4. Formation enthalpy of alkali-borosilicate glass

    International Nuclear Information System (INIS)

    Borisova, N.V.; Ushakov, V.M.

    1991-01-01

    Temperature dependence of formation enthalpy of glass of the composition 0.0438Na 2 O-0.0385K 2 O-0.3394B 2 O 3 -0.5783SiO 2 was determined using the method of high-temperature colorimetry-dissolution, mixing and differential scanning calorimetry. The glass considered has liquation nature-two-vitrification ranges at 713 K and 817 K are detected. The brightening point is 922 K. The calculation of formation enthalpy using the method of partial heat capacities is made in the temperature range of 973-1473 K. Formation enthalpy does not depend on temperature in the temperature range of 298-1273 K

  5. Standard enthalpies of formation of uranium compounds

    International Nuclear Information System (INIS)

    Cordfunke, E.H.P.; Ouweltjes, W.

    1977-01-01

    Enthalpies of solution of β-UO 2 SO 4 and α-UO 2 SeO 4 in H 2 SO 4 (aq) and of UO 2 SeO 3 in H 2 SO 4 (aq) + Ce(SO 4 ) 2 have been measured calorimetrically. Together with measurements of the enthalpy of solution of γ-UO 3 in these solvents, the standard enthalpies of formation of anhydrous β-UO 2 SO 4 , α-UO 2 SeO 4 , and UO 2 SeO 3 have been derived. The results obtained are: ΔHsub(f) 0 (s, 298.15 K)/ kcalsub(th) mol -1 : β-UO 2 SO 4 , -(440.9 +- 0.2); α-UO 2 SeO 4 , -(367.9 +- 0.8); UO 2 SeO 3 , -(363.8 +- 0.2). (author)

  6. Additive scheme for calculation of solvation enthalpies of heterocyclic aromatic compounds. Sublimation/vaporization enthalpy at 298.15 K

    International Nuclear Information System (INIS)

    Solomonov, Boris N.; Nagrimanov, Ruslan N.; Mukhametzyanov, Timur A.

    2016-01-01

    Highlights: • Additivity scheme for solvation enthalpies estimation of heteroaromatic compounds was proposed. • Method for determination of vaporization/sublimation enthalpies directly at 298.15 K was developed. • Solution enthalpies of 25 heteroaromatic compounds were measured. • Vaporization/sublimation enthalpies of 44 heteroaromatic compounds were determined. • Obtained values are in good agreement with the results of conventional methods. - Abstract: Hereby we propose a method for determination of vaporization and sublimation enthalpies of heterocyclic and carbonyl-containing aromatic compounds at 298.15 K. According to this method vaporization and sublimation enthalpies at 298.15 K are determined based on enthalpies of solvation and solution. Solvation enthalpies of heteroatomatic and carbonyl-containing compounds are calculated using an additive scheme from the solvation enthalpy of closest aromatic hydrocarbon and contributions related to the exchange of CH-groups of hydrocarbon with corresponding substituent atoms or groups. Measured solution enthalpies together with calculated solvation enthalpies allowed to calculate corresponding vaporization and sublimation enthalpies at 298.15 K for a large number of heterocyclic and carbonyl-containing compounds. We have also found that in a number of cases instead of solution enthalpy in benzene at 298.15 K fusion enthalpy at the melting temperature can be used. Comparison between literature data and calculated vaporization and sublimation enthalpies demonstrates satisfactory performance of the proposed method.

  7. Additive scheme for calculation of solvation enthalpies of heterocyclic aromatic compounds. Sublimation/vaporization enthalpy at 298.15 K

    Energy Technology Data Exchange (ETDEWEB)

    Solomonov, Boris N., E-mail: boris.solomonov@kpfu.ru; Nagrimanov, Ruslan N.; Mukhametzyanov, Timur A.

    2016-06-10

    Highlights: • Additivity scheme for solvation enthalpies estimation of heteroaromatic compounds was proposed. • Method for determination of vaporization/sublimation enthalpies directly at 298.15 K was developed. • Solution enthalpies of 25 heteroaromatic compounds were measured. • Vaporization/sublimation enthalpies of 44 heteroaromatic compounds were determined. • Obtained values are in good agreement with the results of conventional methods. - Abstract: Hereby we propose a method for determination of vaporization and sublimation enthalpies of heterocyclic and carbonyl-containing aromatic compounds at 298.15 K. According to this method vaporization and sublimation enthalpies at 298.15 K are determined based on enthalpies of solvation and solution. Solvation enthalpies of heteroatomatic and carbonyl-containing compounds are calculated using an additive scheme from the solvation enthalpy of closest aromatic hydrocarbon and contributions related to the exchange of CH-groups of hydrocarbon with corresponding substituent atoms or groups. Measured solution enthalpies together with calculated solvation enthalpies allowed to calculate corresponding vaporization and sublimation enthalpies at 298.15 K for a large number of heterocyclic and carbonyl-containing compounds. We have also found that in a number of cases instead of solution enthalpy in benzene at 298.15 K fusion enthalpy at the melting temperature can be used. Comparison between literature data and calculated vaporization and sublimation enthalpies demonstrates satisfactory performance of the proposed method.

  8. Activity-Based Collaboration for Interactive Spaces

    DEFF Research Database (Denmark)

    Bardram, Jakob Eyvind; Esbensen, Morten; Tabard, Aurélien

    2017-01-01

    , folder, documents, etc., users are able to interact with ‘activities’ which encapsulate files and other low-level resources. In ABC an ‘activity’ can be shared between collaborating users and can be accessed on different devices. As such, ABC is a framework that suits the requirements of designing...... interactive spaces. This chapter provides an overview of ABC with a special focus on its support for collaboration (‘Activity Sharing’) and multiple devices (‘Activity Roaming’). These ABC concepts are illustrated as implemented in two different interactive spaces technologies; ReticularSpaces [1] and the e......LabBench [2, 3]. The chapter discusses the benefits of activity-based collaboration support for these interactive spaces, while also discussing limitations and challenges to be addressed in further research....

  9. Determination of vapor pressures, enthalpies of sublimation, and enthalpies of fusion of benzenetriols

    International Nuclear Information System (INIS)

    Verevkin, Sergey P.; Schick, Christoph

    2004-01-01

    Molar enthalpies of sublimation of 1,2,4-, 1,2,3-, and 1,3,5-tri-hydroxy-benzene, were obtained from the temperature dependence of the vapor pressure measured by the transpiration method. The molar enthalpies of fusion and molar heat capacities of these compounds were measured by DSC. The measured data sets of vaporization, sublimation and fusion enthalpies were checked for internal consistency. Strength of the inter- and intra-molecular hydrogen bonding in di- and tri-hydroxy-benzenes have been assessed

  10. Recommended sublimation pressure and enthalpy of benzene

    Czech Academy of Sciences Publication Activity Database

    Růžička, K.; Fulem, Michal; Červinka, C.

    2014-01-01

    Roč. 68, Jan (2014), s. 40-47 ISSN 0021-9614 Institutional support: RVO:68378271 Keywords : benzene * vapor pressure * heat capacity * ideal - gas thermodynamic properties * sublimation enthalpy * recommended vapor pressure Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.679, year: 2014

  11. Enthalpy of Formation of N 2 H 4 (Hydrazine) Revisited

    Energy Technology Data Exchange (ETDEWEB)

    Feller, David [Department; Bross, David H. [Chemical; Ruscic, Branko [Chemical; Computation

    2017-08-02

    In order to address the accuracy of the long-standing experimental enthalpy of formation of gas-phase hydrazine, fully confirmed in earlier versions of Active Thermochemical Tables (ATcT), the provenance of that value is re-examined in light of new high-end calculations of the Feller-Peterson-Dixon (FPD) variety. An overly optimistic determination of the vaporization enthalpy of hydrazine, which created an unrealistically strong connection between the gas phase thermochemistry and the calorimetric results defining the thermochemistry of liquid hydrazine was identified as the probable culprit. The new enthalpy of formation of gas-phase hydrazine, based on balancing all available knowledge, was determined to be 111.57 ± 0.47 kJ/mol at 0 K (97.41 kJ/mol at 298.15 K). Close agreement was found between the ATcT (even excluding the latest theoretical result) and FPD enthalpies.

  12. Gene × physical activity interactions in obesity

    DEFF Research Database (Denmark)

    Ahmad, Shafqat; Rukh, Gull; Varga, Tibor V

    2013-01-01

    Numerous obesity loci have been identified using genome-wide association studies. A UK study indicated that physical activity may attenuate the cumulative effect of 12 of these loci, but replication studies are lacking. Therefore, we tested whether the aggregate effect of these loci is diminished...... in adults of European ancestry reporting high levels of physical activity. Twelve obesity-susceptibility loci were genotyped or imputed in 111,421 participants. A genetic risk score (GRS) was calculated by summing the BMI-associated alleles of each genetic variant. Physical activity was assessed using self...... combined using meta-analysis weighted by cohort sample size. The meta-analysis yielded a statistically significant GRS × physical activity interaction effect estimate (Pinteraction  = 0.015). However, a statistically significant interaction effect was only apparent in North American cohorts (n = 39...

  13. Learning models of activities involving interacting objects

    DEFF Research Database (Denmark)

    Manfredotti, Cristina; Pedersen, Kim Steenstrup; Hamilton, Howard J.

    2013-01-01

    We propose the LEMAIO multi-layer framework, which makes use of hierarchical abstraction to learn models for activities involving multiple interacting objects from time sequences of data concerning the individual objects. Experiments in the sea navigation domain yielded learned models that were t...

  14. Enthalpy-Driven RNA Folding: Single-Molecule Thermodynamics of Tetraloop–Receptor Tertiary Interaction†

    Science.gov (United States)

    Fiore, Julie L.; Kraemer, Benedikt; Koberling, Felix; Edmann, Rainer; Nesbitt, David J.

    2010-01-01

    RNA folding thermodynamics are crucial for structure prediction, which requires characterization of both enthalpic and entropic contributions of tertiary motifs to conformational stability. We explore the temperature dependence of RNA folding due to the ubiquitous GAAA tetraloop–receptor docking interaction, exploiting immobilized and freely diffusing single-molecule fluorescence resonance energy transfer (smFRET) methods. The equilibrium constant for intramolecular docking is obtained as a function of temperature (T = 21–47 °C), from which a van’t Hoff analysis yields the enthalpy (ΔH°) and entropy (ΔS°) of docking. Tetraloop–receptor docking is significantly exothermic and entropically unfavorable in 1 mM MgCl2 and 100 mM NaCl, with excellent agreement between immobilized (ΔH° = −17.4 ± 1.6 kcal/mol, and ΔS° = −56.2 ± 5.4 cal mol−1 K−1) and freely diffusing (ΔH° = −17.2 ± 1.6 kcal/mol, and ΔS° = −55.9 ± 5.2 cal mol−1 K−1) species. Kinetic heterogeneity in the tetraloop–receptor construct is unaffected over the temperature range investigated, indicating a large energy barrier for interconversion between the actively docking and nondocking subpopulations. Formation of the tetraloop–receptor interaction can account for ~60% of the ΔH° and ΔS° of P4–P6 domain folding in the Tetrahymena ribozyme, suggesting that it may act as a thermodynamic clamp for the domain. Comparison of the isolated tetraloop–receptor and other tertiary folding thermodynamics supports a theme that enthalpy- versus entropy-driven folding is determined by the number of hydrogen bonding and base stacking interactions. PMID:19186984

  15. Enthalpy of formation of titanium diboride

    International Nuclear Information System (INIS)

    Akhachinskij, V.V.; Chirin, N.A.

    1975-01-01

    The values given in the literature for the enthalpy of the formation of titanium diboride, as obtained experimentally and by theoretical estimation, range between -32 and -74.4 kcal/mol. In this paper the authors use the method of direct synthesis from elements in a Calvet calorimeter to determine the enthalpy of formation, ΔHsub(f) 0 , sub(298), of titanium diboride with the composition Tisub(1.000+-0.002)Bsub(2.056+-0.006)Csub(0.009)Nsub(0.003), which was found to be -76.78+-0.83 kcal/mol. They calculate that ΔHsub(f,298) (TiBsub(2.056)=-76.14+-0.85 kcal/mol. The procedure employed makes it possible to carry out the titanium diboride synthesis reaction with the calorimeter at room temperature

  16. Hydrodynamic Interactions in Active and Passive Matter

    Science.gov (United States)

    Krafnick, Ryan C.

    Active matter is present at all biological length scales, from molecular apparatuses interior to cells, to swimming microscopic organisms, to birds, fish, and people. Its properties are varied and its applications diverse, but our understanding of the fundamental driving forces of systems with these constituents remains incomplete. This thesis examines active matter suspensions, exploring the role of hydrodynamic interactions on the unique and emergent properties therein. Both qualitative and quantitative impacts are considered, and care is taken in determining the physical origin of the results in question. It is found that fluid dynamical interactions are fundamentally, qualitatively important, and much of the properties of a system can be explained with an effective energy density defined via the fluid fields arising from the embedded self-propelling entities themselves.

  17. Current fluctuations of interacting active Brownian particles

    OpenAIRE

    Pre, Trevor Grand; Limmer, David T.

    2018-01-01

    We derive the distribution function for particle currents for a system of interacting active Brownian particles in the long time limit using large deviation theory and a weighted many body expansion. We find the distribution is non-Gaussian, except in the limit of passive particles. The non-Gaussian fluctuations can be understood from the effective potential the particles experience when conditioned on a given current. This potential suppresses fluctuations of the particle's orientation, and ...

  18. Active learning methods for interactive image retrieval.

    Science.gov (United States)

    Gosselin, Philippe Henri; Cord, Matthieu

    2008-07-01

    Active learning methods have been considered with increased interest in the statistical learning community. Initially developed within a classification framework, a lot of extensions are now being proposed to handle multimedia applications. This paper provides algorithms within a statistical framework to extend active learning for online content-based image retrieval (CBIR). The classification framework is presented with experiments to compare several powerful classification techniques in this information retrieval context. Focusing on interactive methods, active learning strategy is then described. The limitations of this approach for CBIR are emphasized before presenting our new active selection process RETIN. First, as any active method is sensitive to the boundary estimation between classes, the RETIN strategy carries out a boundary correction to make the retrieval process more robust. Second, the criterion of generalization error to optimize the active learning selection is modified to better represent the CBIR objective of database ranking. Third, a batch processing of images is proposed. Our strategy leads to a fast and efficient active learning scheme to retrieve sets of online images (query concept). Experiments on large databases show that the RETIN method performs well in comparison to several other active strategies.

  19. Structure of metal β-diketonates and their enthalpies of vaporization

    International Nuclear Information System (INIS)

    Domrachev, G.A.; Sevast'yanov, V.G.; Zakharov, L.N.; Krasnodubskaya, S.V.; AN SSSR, Moscow. Inst. Obshchej i Neorganicheskoj Khimii)

    1987-01-01

    Using the method of additive schemes in combinaion with the structural estimation of the degree of screening of the central atom and other elements of β-diketonate molecule while analyzing the experimental enthalpies of vaporization, the contributions of separate fragments of complexes into the enthalpy of vaporization are found. It is shown that energies of intermolecular interaction in a condensed phase of monomeric metal β-diketonates with identical substituents do not depend on the central atom type. The enthalpies of dimer dissociation in a series of rare earth dipivaloylmethanates calculated. The proposed approach is advisable fo selecting forms of metal β-diketonates, the most suitable for the purposes of deep purificaion, which are characterized by maximum chemical and physico-chemical selectivity with respect to impurities, chemical inertness to equipment material, container, etc

  20. Application of low enthalpy geothermal energy

    International Nuclear Information System (INIS)

    Stancher, B.; Giannone, G.

    2007-01-01

    Geothermal energy comes from the superficial layers of the Earth's crust; it can be exploited in several ways, depending on its temperature. Many systems have been developed to use this clean and renewable energy resource. This paper deals with a particular application of low enthalpy geothermal energy in Latisana (district of Udine NE, Italy). The Latisana's indoor stadium is equipped with geothermal plant that uses low temperature water (29-30 0 ) to provide heating. Economic analysis shows that the cost of its plant is comparable to the cost powered by other kinds of renewable energy resources

  1. Calculating the enthalpy of vaporization for ionic liquid clusters.

    Science.gov (United States)

    Kelkar, Manish S; Maginn, Edward J

    2007-08-16

    Classical atomistic simulations are used to compute the enthalpy of vaporization of a series of ionic liquids composed of 1-alkyl-3-methylimidazolium cations paired with the bis(trifluoromethylsulfonyl)imide anion. The calculations show that the enthalpy of vaporization is lowest for neutral ion pairs. The enthalpy of vaporization increases by about 40 kJ/mol with the addition of each ion pair to the vaporizing cluster. Non-neutral clusters have much higher vaporization enthalpies than their neutral counterparts and thus are not expected to make up a significant fraction of volatile species. The enthalpy of vaporization increases slightly as the cation alkyl chain length increases and as temperature decreases. The calculated vaporization enthalpies are consistent with two sets of recent experimental measurements as well as with previous atomistic simulations.

  2. On the Enthalpy and Entropy of Point Defect Formation in Crystals

    Science.gov (United States)

    Kobelev, N. P.; Khonik, V. A.

    2018-03-01

    A standard way to determine the formation enthalpy H and entropy S of point defect formation in crystals consists in the application of the Arrhenius equation for the defect concentration. In this work, we show that a formal use of this method actually gives the effective (apparent) values of these quantities, which appear to be significantly overestimated. The underlying physical reason lies in temperature-dependent formation enthalpy of the defects, which is controlled by temperature dependence of the elastic moduli. We present an evaluation of the "true" H- and S-values for aluminum, which are derived on the basis of experimental data by taking into account temperature dependence of the formation enthalpy related to temperature dependence of the elastic moduli. The knowledge of the "true" activation parameters is needed for a correct calculation of the defect concentration constituting thus an issue of major importance for different fundamental and application issues of condensed matter physics and chemistry.

  3. Enthalpy of sublimation as measured using a silicon oscillator

    Science.gov (United States)

    Shakeel, Hamza; Pomeroy, J. M.

    In this study, we report the enthalpy of sublimation of common gases (nitrogen, oxygen, argon, carbon dioxide, neon, krypton, xenon, and water vapor) using a large area silicon oscillator with a sub-ng (~0.027 ng/cm2) mass sensitivity. The double paddle oscillator design enables high frequency stability (17 ppb) at cryogenic temperatures and provides a consistent technique for enthalpy measurements. The enthalpies of sublimation are derived from the rate of mass loss during programmed thermal desorption and are detected as a change in the resonance frequency of the self-tracking oscillator. These measured enthalpy values show excellent agreement with the accepted literature values.

  4. High Enthalpy Effects on Two Boundary Layer Disturbances in Supersonic and Hypersonic Flow

    Science.gov (United States)

    Wagnild, Ross Martin

    The fluid flow phenomenon of boundary layer transition is a complicated and difficult process to model and predict. The importance of the state of the boundary layer with regard to vehicle design cannot be understated. The high enthalpy environment in which high speed vehicles operate in further complicates the transition process by adding several more degrees of freedom. In this environment, the internal properties of the gas can stabilize or destabilize the boundary layer as well as modify the disturbances that cause transition. In the current work, the interaction of two types of disturbances with the high enthalpy flow environment are analyzed. The first is known as a second mode disturbance, which is acoustic in nature. The second type is known as a transient growth disturbance and is associated with flows behind roughness elements. Theoretical analyses, linear stability analyses, and computation fluid dynamics (CFD) are used to determine the ways in which these disturbances interact with the high enthalpy environment as well as the consequences of these interactions. First, acoustic wave are directly studied in order to gain a basic understanding of the response of second mode disturbances in the high enthalpy boundary layer. Next, this understanding is used in interpreting the results of several computations attempting to simulate the flow through a high enthalpy flow facility as well as experiments attempting to take advantage of the acoustic interaction with the high enthalpy environment. Because of the difficulty in modeling these experiments, direct simulations of acoustic waves in a hypersonic flow of a gas with molecular vibration are performed. Lastly, compressible transient growth disturbances are simulated using a linear optimal disturbance solver as well as a CFD solver. The effect of an internal molecular process on this type of disturbance is tested through the use of a vibrational mode. It is the goal of the current work to reinforce the

  5. Designing Interactive Applications to Support Novel Activities

    Directory of Open Access Journals (Sweden)

    Hyowon Lee

    2013-01-01

    Full Text Available R&D in media-related technologies including multimedia, information retrieval, computer vision, and the semantic web is experimenting on a variety of computational tools that, if sufficiently matured, could support many novel activities that are not practiced today. Interactive technology demonstration systems produced typically at the end of their projects show great potential for taking advantage of technological possibilities. These demo systems or “demonstrators” are, even if crude or farfetched, a significant manifestation of the technologists’ visions in transforming emerging technologies into novel usage scenarios and applications. In this paper, we reflect on design processes and crucial design decisions made while designing some successful, web-based interactive demonstrators developed by the authors. We identify methodological issues in applying today’s requirement-driven usability engineering method to designing this type of novel applications and solicit a clearer distinction between designing mainstream applications and designing novel applications. More solution-oriented approaches leveraging design thinking are required, and more pragmatic evaluation criteria is needed that assess the role of the system in exploiting the technological possibilities to provoke further brainstorming and discussion. Such an approach will support a more efficient channelling of the technology-to-application transformation which are becoming increasingly crucial in today’s context of rich technological possibilities.

  6. Enthalpy of solution of rubidium nitrate in water

    International Nuclear Information System (INIS)

    Weintraub, R.; Apelblat, A.; Tamir, A.

    1984-01-01

    Molar enthalpies of solution of RbNO 3 in water at 298.15 K were measured in an LKB calorimeter. The molar enthalpies of solution extrapolated to infinite solution are: (36788 +- 30)J. mol -1 (Alfa) and (36539 +- 52)J.mol -1 (Aldrich). (author)

  7. Standard molar enthalpy of formation of methoxyacetophenone isomers

    International Nuclear Information System (INIS)

    Amaral, Luísa M.P.F.; Morais, Victor M.F.; Ribeiro da Silva, Manuel A.V.

    2014-01-01

    Highlights: • Experimental and computational energetic study of methoxyacetophenone isomers. • Enthalpies of formation and phase transition determined by calorimetric techniques. • Quantum chemical calculations allowed estimation of enthalpies of formation. • Structure and energy correlations were established. - Abstract: Values of the standard (p o = 0.1 MPa) molar enthalpy of formation of 2′-, 3′- and 4′-methoxyacetophenones were derived from their standard molar energy of combustion, in oxygen, at T = 298.15 K, measured by static bomb combustion calorimetry. The Calvet high temperature vacuum sublimation technique was used to measure the enthalpies of sublimation/vaporization of the compounds studied. The standard molar enthalpies of formation of the three compounds, in the gaseous phase, at T = 298.15 K, have been derived from the corresponding standard molar enthalpies of formation in the condensed phase and the standard molar enthalpies for the phase transition. The results obtained are −(232.0 ± 2.5), −(237.7 ± 2.7) and −(241.1 ± 2.1) kJ · mol −1 for 2′-, 3′- and 4′-methoxyacetophenone, respectively. Standard molar enthalpies of formation were also estimated from different methodologies: the Cox scheme as well as two different computational approaches using density functional theory-based B3LYP and the multilevel G3 methodologies

  8. Enthalpy of Vaporization by Gas Chromatography: A Physical Chemistry Experiment

    Science.gov (United States)

    Ellison, Herbert R.

    2005-01-01

    An experiment is conducted to measure the enthalpy of vaporization of volatile compounds like methylene chloride, carbon tetrachloride, and others by using gas chromatography. This physical property was measured using a very tiny quantity of sample revealing that it is possible to measure the enthalpies of two or more compounds at the same time.

  9. Enthalpy of mixing of liquid Co–Sn alloys

    International Nuclear Information System (INIS)

    Yakymovych, A.; Fürtauer, S.; Elmahfoudi, A.; Ipser, H.; Flandorfer, H.

    2014-01-01

    Highlights: • The enthalpies of mixing of liquid Co–Sn alloys between T = (673 and 1773) K. • The temperature dependence of the enthalpies of mixing was described. • Full report of measured values including polynomial coefficients. - Abstract: A literature overview of enthalpy of mixing data for liquid Co–Sn alloys shows large scattering but no clear temperature dependence. Therefore drop calorimetry was performed in the Co–Sn system at twelve different temperatures in 100 K steps in the temperature range (673 to 1773) K. The integral enthalpy of mixing was determined starting from 1173 K and fitted to a standard Redlich–Kister polynomial. In addition, the limiting partial molar enthalpy of Co in Sn was investigated by small additions of Co to liquid Sn at temperatures (673 to 1773) K. The integral and partial molar enthalpies of the Co–Sn system generally show an exothermic mixing behavior. Significant temperature dependence was detected for the enthalpies of mixing. The minimum integral enthalpy values vary with rising temperature from approx. −7820 J/mol at T = 1173 K to −1350 J/mol at T = 1773 K; the position of the minimum is between (59 and 61) at.% Co. The results are discussed and compared with literature data available for this system. X-ray studies and scanning electron microscopy of selected alloys obtained from the calorimetric measurements were carried out in order to check the completeness of the solution process

  10. Vapor pressure and enthalpy of vaporization of linear aliphatic alkanediamines

    International Nuclear Information System (INIS)

    Pozdeev, Vasiliy A.; Verevkin, Sergey P.

    2011-01-01

    Highlights: → We measured vapor pressure of diamines H 2 N-(CH 2 ) n -NH 2 with n = 3 to 12. → Vaporization enthalpies at 298 K were derived. → We examined consistency of new and available in the literature data. → Enthalpies of vaporization show linear dependence on numbers n. → Enthalpies of vaporization correlate linearly with Kovat's indices. - Abstract: Vapor pressures and the molar enthalpies of vaporization of the linear aliphatic alkanediamines H 2 N-(CH 2 ) n -NH 2 with n = (3 to 12) have been determined using the transpiration method. A linear correlation of enthalpies of vaporization (at T = 298.15 K) of the alkanediamines with the number n and with the Kovat's indices has been found, proving the internal consistency of the measured data.

  11. Enthalpy of mixing of liquid Ag–Bi–Cu alloys at 1073 K

    International Nuclear Information System (INIS)

    Fima, Przemysław; Flandorfer, Hans

    2014-01-01

    Highlights: • Partial and integral mixing enthalpies of liquid Ag–Bi–Cu alloys were determined. • Integral mixing enthalpies are small and endothermic, similar to limiting binaries. • The ternary data were fitted on the basis of Redlich–Kister–Muggianu model. - Abstract: The Ag–Bi–Cu system is among those ternary systems which have not been fully studied yet, in particular the thermodynamic description of the liquid phase is missing. Partial and integral enthalpies of mixing of liquid ternary Ag–Bi–Cu alloys were determined over a broad composition range along six sections: x(Ag)/x(Bi) = 0.25, 1, 4; x(Ag)/x(Cu) = 1.5; x(Bi)/x(Cu) = 1.86, 4. Measurements were carried out at 1073 K using two Calvet type microcalorimeters and drop calorimetric technique. It was found that integral enthalpies of mixing are small and endothermic, similarly to limiting binary alloys. The ternary data were fitted on the basis of an extended Redlich–Kister–Muggianu model for substitutional solutions. There are no significant additional ternary interactions

  12. Investigation on the transient enthalpy of coal combustion

    Energy Technology Data Exchange (ETDEWEB)

    Fu, Pei-fang; Wang, Na; Yu, Bo; Zhang, Bin; Liu, Yang; Zhou, Huai-chun [Huazhong Univ. of Science and Technology, Wuhan (China). State Key Lab. of Coal Combustion

    2013-07-01

    The transient enthalpy ({Delta}h) of coal/char combustion of the three different coals (including anthracite, bituminous, and lignite) during the process of combustion is determined as a function of burn-off degree by using thermo-gravimetric-differential scanning calorimeter (TG-DSC) simultaneous thermal analyzer, and The error of determining calorific values of coals/chars is less 5% compared the results of TG-DSC with that of an automatic isoperibol calorimeter. It is found that In the initial stage, all the {Delta}h of coals are greater than that of the char pyrolysized from parent coal for many of volatiles contained more a great deal of heat per unit mass oxidized at low temperature, it also imply that coal is more easily ignited than char corresponded; And in the middle stage, all the {Delta}h of coals is lower than that of the char pyrolysized, so the pyrolysized char oxidation can supply much more of thermo-energy per unit mass. {Delta}h are almost a constant when the burn-off degree is equal to between 0.35/0.15 and 0.95/0.85 for ZCY bituminous coal/char and JWY anthracite/char, between 0.35/0.35 and 0.75/0.9 for SLH lignite/char; In the later stage, the {Delta}h of the coal/char decreased with the burn-off degree, it imply that the activity of the coal/char decreases. Therefore, coal pyrolysis changes not only the structure of char, but also the property of release heat; the transient enthalpy of coal/char combustion has been in change with the burn-out degree.

  13. Entropic Ratchet transport of interacting active Brownian particles

    International Nuclear Information System (INIS)

    Ai, Bao-Quan; He, Ya-Feng; Zhong, Wei-Rong

    2014-01-01

    Directed transport of interacting active (self-propelled) Brownian particles is numerically investigated in confined geometries (entropic barriers). The self-propelled velocity can break thermodynamical equilibrium and induce the directed transport. It is found that the interaction between active particles can greatly affect the ratchet transport. For attractive particles, on increasing the interaction strength, the average velocity first decreases to its minima, then increases, and finally decreases to zero. For repulsive particles, when the interaction is very weak, there exists a critical interaction at which the average velocity is minimal, nearly tends to zero, however, for the strong interaction, the average velocity is independent of the interaction

  14. Entropic Ratchet transport of interacting active Brownian particles

    Energy Technology Data Exchange (ETDEWEB)

    Ai, Bao-Quan, E-mail: aibq@hotmail.com [Laboratory of Quantum Engineering and Quantum Materials, School of Physics and Telecommunication Engineering, South China Normal University, 510006 Guangzhou (China); He, Ya-Feng [College of Physics Science and Technology, Hebei University, 071002 Baoding (China); Zhong, Wei-Rong, E-mail: wrzhong@jnu.edu.cn [Department of Physics and Siyuan Laboratory, College of Science and Engineering, Jinan University, 510632 Guangzhou (China)

    2014-11-21

    Directed transport of interacting active (self-propelled) Brownian particles is numerically investigated in confined geometries (entropic barriers). The self-propelled velocity can break thermodynamical equilibrium and induce the directed transport. It is found that the interaction between active particles can greatly affect the ratchet transport. For attractive particles, on increasing the interaction strength, the average velocity first decreases to its minima, then increases, and finally decreases to zero. For repulsive particles, when the interaction is very weak, there exists a critical interaction at which the average velocity is minimal, nearly tends to zero, however, for the strong interaction, the average velocity is independent of the interaction.

  15. Low enthalpy geothermal for oil sands (LEGO)

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2008-07-01

    Geothermal energy is generated by the slow decay of radioactive materials within the Earth. Geothermal energy resources include the water from hot springs used for heating; the withdrawal of high temperature steam from deep wells; and the use of stable ground or water temperatures near the Earth's surface to heat or cool buildings or in industrial processes. Heat pumps are used to transfer heat or water from the ground into buildings in winter. This paper discussed low enthalpy geothermal options for oil sands processes in order to reduce the use of natural gas and emissions from greenhouse gases (GHGs). The study was also conducted to aid in the development of a portfolio of renewable energy options for the oil and gas sector. The study estimated the costs and benefits of operating a shallow geothermal borehole cluster for meeting a portion of process heat demands for the Nexen's Albian mine. The costs and benefits of operating thermo-chillers integrated with a shallow geothermal borehole cluster for waste heat mitigation were also evaluated. The study showed that geothermal designs can be used to meet a portion of oil sands process heat and cooling demands. Mining operators may reduce carbon emissions and energy costs for process heat demands by installing closed loop borehole heat exchangers. Geothermal heat storage capacity can also be used to increase the efficiency of thermal chillers. It was concluded that pilot plant studies would contribute to a better understanding of the technology. tabs., figs.

  16. Enthalpy of phase transition and prediction of phase Equilibria in systems of glycols and glycol ethers

    OpenAIRE

    Esina, Zoya; Miroshnikov, Aleksandr; Korchuganova, Margarita

    2014-01-01

    The PCEAS model was used to study the liquid-solid and liquid-vapor phase transitions at constant pressure in systems containing glycols and glycol ethers. This method is based on minimizing the excess Gibbs energy over the solvation parameter, which takes into account the processes of association of molecules in various phases. To compute the diagrams, the data on enthalpy and phase transition temperatures of pure components are required, while the information about the interactions in the b...

  17. COTHERM: Geophysical Modeling of High Enthalpy Geothermal Systems

    Science.gov (United States)

    Grab, Melchior; Maurer, Hansruedi; Greenhalgh, Stewart

    2014-05-01

    In recent years geothermal heating and electricity generation have become an attractive alternative energy resource, especially natural high enthalpy geothermal systems such as in Iceland. However, the financial risk of installing and operating geothermal power plants is still high and more needs to be known about the geothermal processes and state of the reservoir in the subsurface. A powerful tool for probing the underground system structure is provided by geophysical techniques, which are able to detect flow paths and fracture systems without drilling. It has been amply demonstrated that small-scale features can be well imaged at shallow depths, but only gross structures can be delineated for depths of several kilometers, where most high enthalpy systems are located. Therefore a major goal of our study is to improve geophysical mapping strategies by multi-method geophysical simulations and synthetic data inversions, to better resolve structures at greater depth, characterize the reservoir and monitor any changes within it. The investigation forms part of project COTHERM - COmbined hydrological, geochemical and geophysical modeling of geoTHERMal systems - in which a holistic and synergistic approach is being adopted to achieve multidisciplinary cooperation and mutual benefit. The geophysical simulations are being performed in combination with hydrothermal fluid flow modeling and chemical fluid rock interaction modeling, to provide realistic constraints on lithology, pressure, temperature and fluid conditions of the subsurface. Two sites in Iceland have been selected for the study, Krafla and Reykjanes. As a starting point for the geophysical modeling, we seek to establish petrophysical relations, connecting rock properties and reservoir conditions with geophysical parameters such as seismic wave speed, attenuation, electrical conductivity and magnetic susceptibility with a main focus on seismic properties. Therefore, we follow a comprehensive approach involving

  18. Determinations of enthalpy and partial molar enthalpy in the alloys Bi–Cd–Ga–In–Zn, Bi–Cd–Ga–Zn and Au–Cu–Sn

    International Nuclear Information System (INIS)

    Arslan, Hüseyin

    2015-01-01

    In the present study, the relations of thermodynamic associated with Chou's general solution model (GSM), the models of Muggianu and Toop have been used in order to calculate the mixing enthalpy and partial molar mixing enthalpy of mixing of Bi–Cd–Ga–In–Zn, Bi–Cd–Ga–Zn with equimolar section at a temperature of 730 K and Au–Cu–Sn with the section x Au /x Cu = 1/1 on the entire molar fraction range as a function of alloy composition at a temperature of 900 K. Some negativities are reported in the selected alloys mentioned above, particularly at high temperatures for the human health as well as difficulties in experimental measurement and high costs. Moreover, aim of us is to close the current article gap seen in the literature. In order to close the current gap seen in the literature, the article on the thermodynamic properties of the Bi–Cd–Ga–In–Zn alloys are presented in this study. - Highlights: • Thermodynamic properties of alloys in the study in given conditions were treated. • The activity of Bi seen in all models shows greatly positive deviation from ideality. • The enthalpy of Sn shows small negative values in x Au /x Cu = 1 at 900 K. • The activity of Sn shows negative deviation from ideality in the same conditions

  19. Vapor pressures and enthalpies of vaporization of azides

    International Nuclear Information System (INIS)

    Verevkin, Sergey P.; Emel'yanenko, Vladimir N.; Algarra, Manuel; Manuel Lopez-Romero, J.; Aguiar, Fabio; Enrique Rodriguez-Borges, J.; Esteves da Silva, Joaquim C.G.

    2011-01-01

    Highlights: → We prepared and measured vapor pressures and vaporization enthalpies of 7 azides. → We examined consistency of new and available in the literature data. → Data for geminal azides and azido-alkanes selected for thermochemical calculations. - Abstract: Vapor pressures of some azides have been determined by the transpiration method. The molar enthalpies of vaporization Δ l g H m of these compounds were derived from the temperature dependencies of vapor pressures. The measured data sets were successfully checked for internal consistency by comparison with vaporization enthalpies of similarly structured compounds.

  20. Predicting the enthalpies of melting and vaporization for pure components

    Science.gov (United States)

    Esina, Z. N.; Korchuganova, M. R.

    2014-12-01

    A mathematical model of the melting and vaporization enthalpies of organic components based on the theory of thermodynamic similarity is proposed. In this empirical model, the phase transition enthalpy for the homological series of n-alkanes, carboxylic acids, n-alcohols, glycols, and glycol ethers is presented as a function of the molecular mass, the number of carbon atoms in a molecule, and the normal transition temperature. The model also uses a critical or triple point temperature. It is shown that the results from predicting the melting and vaporization enthalpies enable the calculation of binary phase diagrams.

  1. Hydrodynamic interactions in active colloidal crystal microrheology

    OpenAIRE

    Weeber, R; Harting, JDR Jens

    2012-01-01

    In dense colloids it is commonly assumed that hydrodynamic interactions do not play a role. However, a found theoretical quantification is often missing. We present computer simulations that are motivated by experiments where a large colloidal particle is dragged through a colloidal crystal. To qualify the influence of long-ranged hydrodynamics, we model the setup by conventional Langevin dynamics simulations and by an improved scheme with limited hydrodynamic interactions. This scheme signif...

  2. The Optimal Use of Entropy and Enthalpy

    Indian Academy of Sciences (India)

    We touch upon the interpretation of energy and ... closed or open systems depending on their interaction with the surroundings. An isolated system has no interaction whatever ..... water. Consider a multi-step steady state chemical process to.

  3. Experimental evaluation of enthalpy efficiency and gas-phase contaminant transfer in an enthalpy recovery unit with polymer membrane foils

    DEFF Research Database (Denmark)

    Nie, Jinzhe; Yang, Jianrong; Fang, Lei

    2015-01-01

    Experimental studies were conducted in a laboratory setting to investigate the enthalpy efficiency and gas-phase contaminant transfer in a polymer membrane enthalpy recovery unit. One commercially available polymer membrane enthalpy recovery unit was used as a reference unit. Simulated indoor air...... and outdoor air by twin chambers was connected to the unit. Three chemical gases were dosed to the indoor exhaust air to mimic indoor air contaminants. Based on the measurements of temperature, humidity ratio, and contaminant concentrations of the indoor exhaust air and outdoor air supply upstream...

  4. Standard molar enthalpies of formation of monochloroacetophenone isomers

    International Nuclear Information System (INIS)

    Ribeiro da Silva, Manuel A.V.; Amaral, Luisa M.P.F.

    2010-01-01

    The standard (p 0 =0.1MPa) molar enthalpies of formation of the liquids 2'-, 3'-, and 4'-chloroacetophenones were derived from the standard molar energies of combustion, in oxygen, to yield CO 2 (g) and HCl . 600H 2 O(l), at T = 298.15 K, measured by rotating-bomb combustion calorimetry. The Calvet microcalorimetry was used to measure the enthalpies of vaporization of the three compounds. These two thermodynamic parameters yielded the standard molar enthalpies of formation of the chloroacetophenone isomers, in the gaseous phase, at T = 298.15 K. (table) An empirical scheme, developed by Cox, was used to estimate the gas-phase enthalpies of formation and the obtained values were compared with the experimental ones.

  5. Standard molar enthalpies of formation of monochloroacetophenone isomers

    Energy Technology Data Exchange (ETDEWEB)

    Ribeiro da Silva, Manuel A.V., E-mail: risilva@fc.up.p [Centro de Investigacao em Quimica, Department of Chemistry and Biochemistry, Faculty of Science, University of Porto, Rua do Campo Alegre, 687, P-4169-007 Porto (Portugal); Amaral, Luisa M.P.F. [Centro de Investigacao em Quimica, Department of Chemistry and Biochemistry, Faculty of Science, University of Porto, Rua do Campo Alegre, 687, P-4169-007 Porto (Portugal)

    2010-12-15

    The standard (p{sup 0}=0.1MPa) molar enthalpies of formation of the liquids 2'-, 3'-, and 4'-chloroacetophenones were derived from the standard molar energies of combustion, in oxygen, to yield CO{sub 2}(g) and HCl . 600H{sub 2}O(l), at T = 298.15 K, measured by rotating-bomb combustion calorimetry. The Calvet microcalorimetry was used to measure the enthalpies of vaporization of the three compounds. These two thermodynamic parameters yielded the standard molar enthalpies of formation of the chloroacetophenone isomers, in the gaseous phase, at T = 298.15 K. (table) An empirical scheme, developed by Cox, was used to estimate the gas-phase enthalpies of formation and the obtained values were compared with the experimental ones.

  6. Modified enthalpy method for the simulation of melting and ...

    Indian Academy of Sciences (India)

    These include the implicit time stepping method of Voller & Cross. (1981), explicit enthalpy method of Tacke (1985), centroidal temperature correction method ... In variable viscosity method, viscosity is written as a function of liquid fraction.

  7. Hypervelocity Expansion Facility for Fundamental High-Enthalpy Research

    Science.gov (United States)

    2017-02-27

    ii Final Technical Report of Contract ONR N00014-15-1-2260 Entitled: HYPERVELOCITY EXPANSION FACILITY FOR FUNDAMENTAL HIGH-ENTHALPY...previous DoD investments in high-energy pulsed laser diagnostics for instantaneous planar velocimetry and thermometry to perform scientific studies of...capability for fundamental and applied studies of hypervelocity high enthalpy flows. In this document, we report on the progress over the 18-month

  8. Excess enthalpies and (vapour + liquid) equilibrium data for the binary mixtures of dimethylsulphoxide with ketones

    International Nuclear Information System (INIS)

    Radhamma, M.; Venkatesu, P.; Rao, M.V. Prabhakara; Prasad, D.H.L.

    2007-01-01

    Excess enthalpies (H E ), at ambient pressure and T = 298.15 K, have been measured by using a solution calorimeter for the binary liquid mixtures of dimethyl sulphoxide (DMSO) with ketones, as a function of composition. The ketones chosen in the present investigation were methyl ethyl ketone (MEK), methyl isobutyl ketone (MIBK), and cyclohexanone (CH). The H E values are positive over the entire composition range for the three binary mixtures. Furthermore, the (vapour + liquid) equilibrium (VLE) was measured at 715 Torr for these mixtures, of different compositions, with the help of Swietoslawski-ebulliometer. The experimental temperature-mole fraction (t-x) data were used to compute Wilson parameters and then used to calculate the equilibrium vapour-phase compositions as well as the theoretical points for these binary mixtures. These Wilson parameters are used to calculate activity coefficients (γ) and these in turn to calculate excess Gibbs free energy (G E ). The intermolecular interactions and structural effects were analyzed on the basis of the measured and derived properties

  9. Hydrodynamic interactions in active colloidal crystal microrheology.

    Science.gov (United States)

    Weeber, R; Harting, J

    2012-11-01

    In dense colloids it is commonly assumed that hydrodynamic interactions do not play a role. However, a found theoretical quantification is often missing. We present computer simulations that are motivated by experiments where a large colloidal particle is dragged through a colloidal crystal. To qualify the influence of long-ranged hydrodynamics, we model the setup by conventional Langevin dynamics simulations and by an improved scheme with limited hydrodynamic interactions. This scheme significantly improves our results and allows to show that hydrodynamics strongly impacts the development of defects, the crystal regeneration, as well as the jamming behavior.

  10. Enthalpy generation from mixing in hohlraum-driven targets

    Science.gov (United States)

    Amendt, Peter; Milovich, Jose

    2016-10-01

    The increase in enthalpy from the physical mixing of two initially separated materials is analytically estimated and applied to ICF implosions and gas-filled hohlraums. Pressure and temperature gradients across a classical interface are shown to be the origin of enthalpy generation from mixing. The amount of enthalpy generation is estimated to be on the order of 100 Joules for a 10 micron-scale annular mixing layer between the solid deuterium-tritium fuel and the undoped high-density carbon ablator of a NIF-scale implosion. A potential resonance is found between the mixing layer thickness and gravitational (Cs2/ g) and temperature-gradient scale lengths, leading to elevated enthalpy generation. These results suggest that if mixing occurs in current capsule designs for the National Ignition Facility, the ignition margin may be appreciably eroded by the associated enthalpy of mixing. The degree of enthalpy generation from mixing of high- Z hohlraum wall material and low- Z gas fills is estimated to be on the order of 100 kJ or more for recent NIF-scale hohlraum experiments, which is consistent with the inferred missing energy based on observed delays in capsule implosion times. Work performed under the auspices of Lawrence Livermore National Security, LLC (LLNS) under Contract No. DE-AC52-07NA27344.

  11. [Enthalpy stabilization of chicken egg lysozyme in aqueous dimethylsulfoxide solutions].

    Science.gov (United States)

    Kovrigin, E L; Kirkitadze, M D; Potekhin, S A

    1996-01-01

    Scanning microcalorimetry data have been used to plot the dependences of the denaturation enthalpy of hen egg lysozyme on dimethylsulfoxide concentration at fixed temperatures. It has been shown that at dimethylsulfoxide concentrations below 40% (v/v) the enthalpy does not depend on pH of the medium. An increase of dimethylsulfoxide concentrations in this range leads to a linear growth of enthalpy. The rate of enthalpy growth decreases with the temperature increase. The denaturation enthalpy begins to considerably depend on pH at dimethylsulfoxide concentrations more than 40%. Spectroscopy data indicate that conformational changes occur in the protein in this range of concentrations already at room temperature, whereas according to scanning microcalorimetry, they take place at much higher temperatures. This difference is probably due to a decrease of the real temperature of protein melting below room temperature and a very inhibited character of the denaturational transition. This results in a decrease of calorimetric enthalpy at acidic pH owing to incomplete protein renaturation upon calorimeter cooling to the starting point.

  12. Standard molar enthalpies of formation of 1- and 2-cyanonaphthalene

    International Nuclear Information System (INIS)

    Ribeiro da Silva, Manuel A.V.; Lobo Ferreira, Ana I.M.C.; Barros, Ana L.M.; Bessa, Ana R.C.; Brito, Barbara C.S.A.; Vieira, Joana A.S.; Martins, Silvia A.P.

    2011-01-01

    Highlights: → Enthalpies of formation of 1- and 2-cyanonaphthalene were measured by combustion calorimetry. → Vapor pressures of crystalline 1- and 2-cyanonaphthalene obtained by Knudsen effusion mass loss technique. → Enthalpies, entropies and Gibbs functions of sublimation at T = 298.15 K were calculated. - Abstract: The standard (p o = 0.1 MPa) molar enthalpies of formation, in the crystalline state, of the 1- and 2-cyanonaphthalene were derived from the standard molar energies of combustion, in oxygen, at T = 298.15 K, measured by static-bomb combustion calorimetry. Vapor pressure measurements at different temperatures, using the Knudsen mass loss effusion technique, enabled the determination of the enthalpy, entropy, and Gibbs energy of sublimation, at T = 298.15 K, for both isomers. The standard molar enthalpies of sublimation, at T = 298.15 K, for 1- and 2-cyanonaphthalene, were also measured by high-temperature Calvet microcalorimetry. (table) Combining these two experimental values, the gas-phase standard molar enthalpies, at T = 298.15 K, were derived and compared with those estimated by employing two different methodologies: one based on the Cox scheme and the other one based on G3MP2B3 calculations. The calculated values show a good agreement with the experimental values obtained in this work.

  13. Experimental formation enthalpies for intermetallic phases and other inorganic compounds

    Science.gov (United States)

    Kim, George; Meschel, S. V.; Nash, Philip; Chen, Wei

    2017-01-01

    The standard enthalpy of formation of a compound is the energy associated with the reaction to form the compound from its component elements. The standard enthalpy of formation is a fundamental thermodynamic property that determines its phase stability, which can be coupled with other thermodynamic data to calculate phase diagrams. Calorimetry provides the only direct method by which the standard enthalpy of formation is experimentally measured. However, the measurement is often a time and energy intensive process. We present a dataset of enthalpies of formation measured by high-temperature calorimetry. The phases measured in this dataset include intermetallic compounds with transition metal and rare-earth elements, metal borides, metal carbides, and metallic silicides. These measurements were collected from over 50 years of calorimetric experiments. The dataset contains 1,276 entries on experimental enthalpy of formation values and structural information. Most of the entries are for binary compounds but ternary and quaternary compounds are being added as they become available. The dataset also contains predictions of enthalpy of formation from first-principles calculations for comparison. PMID:29064466

  14. Characterizing Interactive Engagement Activities in a Flipped Introductory Physics Class

    Science.gov (United States)

    Wood, Anna K.; Galloway, Ross K.; Donnelly, Robyn; Hardy, Judy

    2016-01-01

    Interactive engagement activities are increasingly common in undergraduate physics teaching. As research efforts move beyond simply showing that interactive engagement pedagogies work towards developing an understanding of "how" they lead to improved learning outcomes, a detailed analysis of the way in which these activities are used in…

  15. Playing Goffman's Information Game: A Classroom Activity Involving Student Interactions

    Science.gov (United States)

    McCoy, Charles Allan

    2017-01-01

    Goffman's dramaturgical approach is frequently used to introduce undergraduate students to the sociological understanding of human interaction. While a number of scholars have designed engaging student activities that highlight Goffman's approach, most of these activities tend to involve atypical embarrassing interactions or norm-breaking…

  16. Enthalpies of solution of N,N,N',N'-tetramethylurea in amides, dimethylsulphoxide, and acetone at 298.15 K

    International Nuclear Information System (INIS)

    Ivanov, Evgeniy V.; Smirnov, Valeriy I.

    2008-01-01

    The enthalpies of solution Δ sol H m m were determined for N,N,N',N'-tetramethylurea in formamide, N-methylformamide, N,N-dimethylformamide, N,N-dimethylacetamide, dimethylsulphoxide, and acetone. Measurements were made at 298.15 K and molalities m = (0.004 to 0.031) mol . kg -1 with a precise isoperibol ampoule-type calorimeter. Standard enthalpies of solution Δ sol H m 0 and transfer Δ tr H m 0 from one solvent to another were computed. The enthalpies of solution of the solute in the hydrogen-non-bonding media were found to be endothermic and weak depending on the nature of methylation in a solvent molecule. It was concluded that the solvent proton-donor ability and existing steric hindrances for hydrogen bonding and other intermolecular interactions play the key role in solvation of tetramethylurea

  17. Melting temperature and enthalpy variations of phase change materials (PCMs): a differential scanning calorimetry (DSC) analysis

    Science.gov (United States)

    Sun, Xiaoqin; Lee, Kyoung Ok; Medina, Mario A.; Chu, Youhong; Li, Chuanchang

    2018-06-01

    Differential scanning calorimetry (DSC) analysis is a standard thermal analysis technique used to determine the phase transition temperature, enthalpy, heat of fusion, specific heat and activation energy of phase change materials (PCMs). To determine the appropriate heating rate and sample mass, various DSC measurements were carried out using two kinds of PCMs, namely N-octadecane paraffin and calcium chloride hexahydrate. The variations in phase transition temperature, enthalpy, heat of fusion, specific heat and activation energy were observed within applicable heating rates and sample masses. It was found that the phase transition temperature range increased with increasing heating rate and sample mass; while the heat of fusion varied without any established pattern. The specific heat decreased with the increase of heating rate and sample mass. For accuracy purpose, it is recommended that for PCMs with high thermal conductivity (e.g. hydrated salt) the focus will be on heating rate rather than sample mass.

  18. Interactive activation and mutual constraint satisfaction in perception and cognition.

    Science.gov (United States)

    McClelland, James L; Mirman, Daniel; Bolger, Donald J; Khaitan, Pranav

    2014-08-01

    In a seminal 1977 article, Rumelhart argued that perception required the simultaneous use of multiple sources of information, allowing perceivers to optimally interpret sensory information at many levels of representation in real time as information arrives. Building on Rumelhart's arguments, we present the Interactive Activation hypothesis-the idea that the mechanism used in perception and comprehension to achieve these feats exploits an interactive activation process implemented through the bidirectional propagation of activation among simple processing units. We then examine the interactive activation model of letter and word perception and the TRACE model of speech perception, as early attempts to explore this hypothesis, and review the experimental evidence relevant to their assumptions and predictions. We consider how well these models address the computational challenge posed by the problem of perception, and we consider how consistent they are with evidence from behavioral experiments. We examine empirical and theoretical controversies surrounding the idea of interactive processing, including a controversy that swirls around the relationship between interactive computation and optimal Bayesian inference. Some of the implementation details of early versions of interactive activation models caused deviation from optimality and from aspects of human performance data. More recent versions of these models, however, overcome these deficiencies. Among these is a model called the multinomial interactive activation model, which explicitly links interactive activation and Bayesian computations. We also review evidence from neurophysiological and neuroimaging studies supporting the view that interactive processing is a characteristic of the perceptual processing machinery in the brain. In sum, we argue that a computational analysis, as well as behavioral and neuroscience evidence, all support the Interactive Activation hypothesis. The evidence suggests that

  19. Thermochemistry of methoxythiophenes: Measurement of their enthalpies of vaporization and estimation of their enthalpies of formation in the condensed phase

    International Nuclear Information System (INIS)

    Temprado, Manuel; Notario, Rafael; Roux, María Victoria; Verevkin, Sergey P.

    2014-01-01

    Highlights: • The enthalpies of vaporization of 2- and 3-methoxythiophenes have been measured by the transpiration method. • We have estimated the enthalpies of formation of methoxythiophenes in liquid phase. • The optimized geometries of methoxythiophenes have been tabulated and compared with the experimental crystal structures. - Abstract: Enthalpies of vaporization of 2- and 3-methoxythiophenes (48.32 ± 0.30 and 48.54 ± 0.22 kJ · mol −1 , respectively) have been measured by the transpiration method using nitrogen as the carrying and protecting stream. Combustion experiments leading to enthalpies of formation in the liquid phase, Δ f H 0 m (l), for both isomers failed due to rapid darkening of freshly distilled samples even under a protecting atmosphere. However, combination of experimental vaporization enthalpies with values of the gaseous enthalpies of formation, Δ f H 0 m (g), obtained by quantum-chemical calculations from our previous work Notario et al. (2012) [24] permits establishing estimated Δ f H 0 m (l) values of −(68.3 ± 4.2) and −(80.1 ± 4.2) kJ · mol −1 , for 2- and 3-methoxythiophene, respectively

  20. Dependence of enthalpies of dissolution of β-alanyl-β-alanine on the composition of (water + alcohol) mixtures at 298.15 K

    International Nuclear Information System (INIS)

    Smirnov, Valeriy I.; Badelin, Valentin G.

    2011-01-01

    Highlights: · Enthalpies of dissolution of β-alanyl-β-alanine are measured in aqueous methanol, ethanol, 1-propanol and 2-propanol by calorimetry. · Standard values of dissolution and transfer enthalpies of β-alanyl-β-alanine and enthalpy coefficients of pair-wise interactions are calculated. · Dependences of the thermodynamic characteristics of dissolution of β-alanyl-β-alanine on the composition of (water + alcohol) mixtures are determined. - Abstract: The dissolution enthalpies of β-alanyl-β-alanine in aqueous methanol, ethanol, 1-propanol and 2-propanol solutions with an alcohol content up to 0.4 mole fractions have been measured calorimetrically at T = 298.15 K. The standard enthalpies of dissolution, Δ sol H o and transfer, Δ tr H o , of β-alanyl-β-alanine from water into mixed solvents and the enthalpy coefficients of pair-wise interactions, h xy , of β-alanyl-β-alanine with alcohol solvent molecules have been calculated. The results are discussed in terms of solute-solute and solute-solvent interactions.

  1. Gene-physical activity interactions and their impact on diabetes

    DEFF Research Database (Denmark)

    Oskari Kilpeläinen, Tuomas; Franks, Paul W

    2014-01-01

    to an equal bout of physical activity. Individuals with specific genetic profiles are also expected to be more responsive to the beneficial effects of physical activity in the prevention of type 2 diabetes. Identification of such gene-physical activity interactions could give new insights into the biological...... the reader to the recent advances in the genetics of type 2 diabetes, summarize the current evidence on gene-physical activity interactions in relation to type 2 diabetes, and outline how information on gene-physical activity interactions might help improve the prevention and treatment of type 2 diabetes....... Finally, we will discuss the existing and emerging strategies that might enhance our ability to identify and exploit gene-physical activity interactions in the etiology of type 2 diabetes. © 2014 S. Karger AG, Basel....

  2. Solute-mediated interactions between active droplets

    NARCIS (Netherlands)

    Moerman, Pepijn G.; Moyses, Henrique W.; Van Der Wee, Ernest B.; Grier, David G.; Van Blaaderen, Alfons; Kegel, Willem K.; Groenewold, Jan; Brujic, Jasna

    2017-01-01

    Concentration gradients play a critical role in embryogenesis, bacterial locomotion, as well as the motility of active particles. Particles develop concentration profiles around them by dissolution, adsorption, or the reactivity of surface species. These gradients change the surface energy of the

  3. Calorimetric determination of the enthalpy of 1-butyl-3-methylimidazolium bromide synthesis: a key quantity in thermodynamics of ionic liquids.

    Science.gov (United States)

    Paulechka, Yauheni U; Kabo, Andrey G; Blokhin, Andrey V

    2009-11-05

    The enthalpy of the 1-butyl-3-methylimidazolium bromide [C(4)mim]Br ionic liquid synthesis reaction 1-methylimidazole (liq) + 1-bromobutane (liq) --> [C(4)mim]Br (liq) was determined in a homemade small-volume isoperibol calorimeter to be Delta(r)H degrees (298) = -87.7 +/- 1.6 kJ x mol(-1). The activation energy for this reaction in a homogeneous system E(A) = 73 +/- 4 kJ x mol(-1) was found from the results of calorimetric measurements. The formation enthalpies for the crystalline and liquid [C(4)mim]Br were determined from the calorimetric data: Delta(f)H degrees (298)(cr) = -178 +/- 5 kJ x mol(-1) and Delta(f)H degrees (298)(liq) = -158 +/- 5 kJ x mol(-1). The ideal-gas formation enthalpy of this compound Delta(f)H degrees (298)(g) = 16 +/- 7 kJ x mol(-1) was calculated using the methods of quantum chemistry and statistical thermodynamics. The vaporization enthalpy of [C(4)mim]Br, Delta(vap)H degrees (298) = 174 +/- 9 kJ x mol(-1), was estimated from the experimental and calculated formation enthalpies. It was demonstrated that vapor pressure of this ionic liquid cannot be experimentally determined.

  4. Characterizing interactive engagement activities in a flipped introductory physics class

    Directory of Open Access Journals (Sweden)

    Anna K. Wood

    2016-06-01

    Full Text Available Interactive engagement activities are increasingly common in undergraduate physics teaching. As research efforts move beyond simply showing that interactive engagement pedagogies work towards developing an understanding of how they lead to improved learning outcomes, a detailed analysis of the way in which these activities are used in practice is needed. Our aim in this paper is to present a characterization of the type and duration of interactions, as experienced by students, that took place during two introductory physics courses (1A and 1B at a university in the United Kingdom. Through this work, a simple framework for analyzing lectures—the framework for interactive learning in lectures (FILL, which focuses on student interactions (with the lecturer, with each other, and with the material is proposed. The pedagogical approach is based on Peer Instruction (PI and both courses are taught by the same lecturer. We find lecture activities can be categorized into three types: interactive (25%, vicarious interactive (20% (involving questions to and from the lecturer, and noninteractive (55%. As expected, the majority of both interactive and vicarious interactive activities took place during PI. However, the way that interactive activities were used during non-PI sections of the lecture varied significantly between the two courses. Differences were also found in the average time spent on lecturer-student interactions (28% for 1A and 12% for 1B, although not on student-student interactions (12% and 12% or on individual learning (10% and 7%. These results are explored in detail and the implications for future research are discussed.

  5. Ferromagnetic interaction model of activity level in workplace communication

    Science.gov (United States)

    Akitomi, Tomoaki; Ara, Koji; Watanabe, Jun-ichiro; Yano, Kazuo

    2013-03-01

    The nature of human-human interaction, specifically, how people synchronize with each other in multiple-participant conversations, is described by a ferromagnetic interaction model of people’s activity levels. We found two microscopic human interaction characteristics from a real-environment face-to-face conversation. The first characteristic is that people quite regularly synchronize their activity level with that of the other participants in a conversation. The second characteristic is that the degree of synchronization increases as the number of participants increases. Based on these microscopic ferromagnetic characteristics, a “conversation activity level” was modeled according to the Ising model. The results of a simulation of activity level based on this model well reproduce macroscopic experimental measurements of activity level. This model will give a new insight into how people interact with each other in a conversation.

  6. High-temperature enthalpies of plutonium monocarbide and plutonium sesquicarbide

    International Nuclear Information System (INIS)

    Oetting, F.L.

    1979-01-01

    The high-temperature enthalpies of plutonium monocarbide and plutonium sesquicarbide have been determined with a copper-block calorimeter of the isoperibol type. The experimental enthalpy data, which was measured relative to 298 K, covered the temperature range from 400 to 1500 K. The calculation of the temperature rise of the calorimeter takes into account the added heat evolution from the radioactive decay of the plutonium samples. These enthalpy results, combined with the heat capacity and entropy of the respective carbide at 298 K available from the literature, has made it possible to generate tables of thermodynamic functions for the plutonium carbides. The behavior of the heat capacity of both of the plutonium carbides, i.e., a relatively steep increase in the heat capacity as the temperature increases, may be attributed to a premelting effect with the formation of vacancies within the crystal lattice although a theoretical treatment of this phenomenon is not given

  7. A correct enthalpy relationship as thermal comfort index for livestock.

    Science.gov (United States)

    Rodrigues, Valéria Cristina; da Silva, Iran José Oliveira; Vieira, Frederico Márcio Corrêa; Nascimento, Sheila Tavares

    2011-05-01

    Researchers working with thermal comfort have been using enthalpy to measure thermal energy inside rural facilities, establishing indicator values for many situations of thermal comfort and heat stress. This variable turned out to be helpful in analyzing thermal exchange in livestock systems. The animals are exposed to an environment which is decisive for the thermoregulatory process, and, consequently, the reactions reflect states of thermal comfort or heat stress, the last being responsable for problems of sanity, behavior and productivity. There are researchers using enthalpy as a qualitative indicator of thermal environment of livestock such as poultry, cattle and hogs in tropical regions. This preliminary work intends to check different enthalpy equations using information from classical thermodynamics, and proposes a direct equation as thermal comfort index for livestock systems.

  8. The excess enthalpies of liquid Ge-Pb-Te alloys

    International Nuclear Information System (INIS)

    Blachnik, R.; Binder, J.; Schlieper, A.

    1997-01-01

    The excess enthalpies of liquid alloys in the ternary system Ge-Pb-Te were determined at 1210 K in a heat flow calorimeter for five sections Ge y Pb 1-y -Te with y = 0.2, 0.4, 0.5, 0.6 and 0.8 and at 1153 K for Ge 0.5 Pb 0.5 -Te. The enthalpy surface in the ternary system is determined by a valley of exothermic minima, stretching from an exothermic minimum at the composition GeTe to one at the composition PbTe in the respective binaries. The excess enthalpies in the limiting metallic binary were adapted with the Redlich-Kister formalism. For the description of the thermodynamic functions in the ternary system the equation of Bonnier was taken using ternary coefficients. The calculated curves are in good agreement with the experimental data. (orig.)

  9. Excess molar enthalpies of binary systems containing 2-octanone, hexanoic acid, or octanoic acid at T = 298.15 K

    International Nuclear Information System (INIS)

    Liao, Wei-Chen; Lin, Ho-mu; Lee, Ming-Jer

    2012-01-01

    Highlights: → An isothermal titration calorimeter was used for enthalpy data measurement. → The investigated binary systems contain 2-octanone, hexanoic acid, or octanoic acid. → The excess enthalpies are all positive except for mixtures containing DMSO and DMF. → The Peng-Robinson equation with two parameters yielded the best representation. - Abstract: An isothermal titration calorimeter was used to measure the excess molar enthalpies (H E ) of six binary systems at T = 298.15 K under atmospheric pressure. The systems investigated include (1-hexanol + 2-octanone), (1-octanol + 2-octanone), (1-hexanol + octanoic acid), (1-hexanol + hexanoic acid), {N,N-dimethylformamide (DMF) + hexanoic acid}, and {dimethyl sulfoxide (DMSO) + hexanoic acid}. The values of excess molar enthalpies are all positive except for the DMSO- and the DMF-containing systems. In the 1-hexanol with hexanoic acid or octanoic acid systems, the maximum values of H E are located around the mole fraction of 0.4 of 1-hexanol, but the H E vary nearly symmetrically with composition for other four systems. In addition to the modified Redlich-Kister and the NRTL models, the Peng-Robinson (PR) and the Patel-Teja (PT) equations of state were used to correlate the excess molar enthalpy data. The modified Redlich-Kister equation correlates the H E data to within about experimental uncertainty. The calculated results from the PR and the PT are comparable. It is indicated that the overall average absolute relative deviations (AARD) of the excess enthalpy calculations are reduced from 18.8% and 18.8% to 6.6% and 7.0%, respectively, as the second adjustable binary interaction parameter, k bij , is added in the PR and the PT equations. Also, the NRTL model correlates the H E data to an overall AARD of 10.8% by using two adjustable model parameters.

  10. Experimental investigation of the enthalpy and mass flow distribution between subchannels in a BWR cluster geometry (PELCO-S)

    International Nuclear Information System (INIS)

    Herkenrath, H.; Hufschmidt, W.

    1979-01-01

    Experiments based on the subchannel isokinetic technique have been carried out at the JRC of the European Community at Ispra, using a purposely designed 16-rod test section, simulating in a rather accurate way a typical BWR geometry. The adopted system allows the simultaneous determination of mass flow and enthalpy, at the end of the bundle active length, in four characteristic subchannels of the 16-rod lattice. The results show some pronounced flow and enthalpy variations within the bundle, not accurately taken into account by current subchannel codes, such as COBRA-3C. In particular low values both in mass flow and enthalpy have been found in corner subchannel, in disagreement with code predictions, but confirming previous General Electric experiments carried out in a 9-rod test section. This report deals only with the experimental procedure and the results

  11. An Activity Theoretical Approach to Social Interaction during Study Abroad

    Science.gov (United States)

    Shively, Rachel L.

    2016-01-01

    This case study examines how one study abroad student oriented to social interaction during a semester in Spain. Using an activity theoretical approach, the findings indicate that the student not only viewed social interaction with his Spanish host family and an expert-Spanish-speaking age peer as an opportunity for second language (L2) learning,…

  12. Interactions of xanthines with activated carbon

    International Nuclear Information System (INIS)

    Navarrete Casas, R.; Garcia Rodriguez, A.; Rey Bueno, F.; Espinola Lara, A.; Valenzuela Calahorro, C.; Navarrete Guijosa, A.

    2006-01-01

    In the present work, we have studied the adsorption of xanthine derivatives by activated carbon sorbents in aqueous solutions. The study comprised both kinetic, equilibrium and thermodynamic aspects. The kinetic results were reported in a previous paper; the equilibrium-related results are discussed here. The two types of carbon used exhibit some differences but the equilibrium isotherms obtained are all of the H-3 type in the classification of Giles. This suggests a high affinity of the sorbents for the sorbates. We also found that the overall adsorption process comprises more than one individual adsorption-desorption process of which one leads to the formation of a 'monolayer' and the other to the 'precipitation' of the sorbate on the sorbent surface (multilayer adsorption); the amount of sorbate adsorbed in monolayer form was seemingly greater in C-A14

  13. A study of the vaporization enthalpies of some 1-substituted imidazoles and pyrazoles by correlation-gas chromatography.

    Science.gov (United States)

    Lipkind, Dmitry; Plienrasri, Chatchawat; Chickos, James S

    2010-12-23

    The vaporization enthalpies of 1-methyl-, 1-ethyl-, 1-phenyl-, and 1-benzylimidazole, 1-methyl- and 1-phenylpyrazole, and trans-azobenzene are evaluated by correlation-gas chromatography (C-GC) using a variety of azines and diazines as standards. The vaporization enthalpies obtained by C-GC when compared to literature values are approximately 14 kJ·mol(-1) smaller for the imidazoles and 6 kJ·mol(-1) smaller for the pyrazoles. The literature vaporization enthalpies of 1-methylpyrrole and 1-methylindole, two closely related compounds with one less nitrogen, are reproduced by C-GC. These results suggest that the magnitude of the intermolecular interactions present in 1-substituted imidazoles and pyrazoles are significantly larger than the those present in the reference compounds and greater than or equal in magnitude to the enhanced intermolecular interactions observed previously in aromatic 1,2-diazines. The vaporization enthalpy and vapor pressure of a trans-1,2-diazine, trans-azobenzene, measured by C-GC using similar standards reproduced the literature values within experimental error.

  14. Social interaction is associated with changes in infants’ motor activity

    Directory of Open Access Journals (Sweden)

    Céline Scola

    2015-11-01

    Full Text Available Background: In developmental research, infants are commonly assumed to be early stakeholders in interactions with their caregivers. The tools that infants can use to interact with others vary from visual contact to smiling or vocalizing, and also include motor activity. However, surprisingly few studies have explored how the nature and context of social interactions affect infants’ engagement in motor activity. Methods: We investigated the kinematic properties of foot and face movements produced by 11 infants aged between 5 and 9 months during six contrasting dyadic episodes (i.e. passive presence of a stranger or the infant's mother, weak or intense interaction with the stranger/mother as she sings a nursery play song. Results: The infants’ face and foot motor activity was significantly reduced during the interactive episodes, compared with the episodes without any interaction, in both the mother and stranger conditions. Furthermore, the level of their motor activity was significantly lower in the stranger condition than in the mother one for some parameters. Conclusion: These results are in line with those reported by previous studies and confirm the relevance of using motor activity to delineate the early forms of interactive episodes in infants.

  15. Formation enthalpy of iron, chromium and aluminium vanadates

    Energy Technology Data Exchange (ETDEWEB)

    Kesler, Ya.A.; Cheshnitskij, S.M.; Fotiev, A.A.; Tret' yakov, Yu.D.

    1985-04-01

    The enthalpies of formation of FeVO/sub 4/, CrVO/sub 4/ and AlVO/sub 4/ orthovanadates are determined. The method for measuring reaction heats of direct synthesis of oxide compounds is used. All experiments have been conducted at 973 K. The measurements have been performed by the drop-calorimetry method using high temperature differential microcalorimeter. The specified enthalpy values of FeVO/sub 4/, CrVO/sub 4/, AlVO/sub 4/ and FeCr(VO/sub 4/)/sub 2/ formation are obtained.

  16. Formation enthalpy of iron, chromium and aluminium vanadates

    International Nuclear Information System (INIS)

    Kesler, Ya.A.; Cheshnitskij, S.M.; Fotiev, A.A.; Tret'yakov, Yu.D.

    1985-01-01

    The enthalpies of formation of FeVO 4 , CrVO 4 and AlVO 4 orthovanadates are determined. The method for measuring reaction heats of direct synthesis of oxide compounds is used. All experiments have been conducted at 973 K. The measurements have been performed by the drop-calorimetry method using high temperature differential microcalorimeter. The specified enthalpy values of FeVO 4 , CrVO 4 , AlVO 4 and FeCr(VO 4 ) 2 formation are obtained

  17. Playful Interactions Stimulating Physical Activity in Public Spaces

    DEFF Research Database (Denmark)

    Sturm, Janienke; Bekker, Tilde; Vanden Abeele, Vero

    In this position paper we describe our vision on designing playful interactions to persuade people to be physically active in public spaces. Social embeddedness and playful interaction are the core elements of this vision. We illustrate how our design vision is incorporated into innovative concepts...... to motivate each other to be physically active by creating challenges for each other. Designing playful solutions for public spaces asks for low-threshold solutions that support easy stepping in and stepping out solutions....

  18. Development of semi-active hydraulic damper as active interaction ...

    Indian Academy of Sciences (India)

    Semi-auto controller; displacement semi-active hydraulic damper; ... 2000), and Magnetorheological Damper (Dyke et al 1998) were widely discussed or used. ... driving force provided by electrical motor causes the subordinate structure to ...

  19. A DFT study on the enthalpies of thermite reactions and enthalpies of formation of metal composite oxide

    Science.gov (United States)

    Zhang, Yu-ying; Wang, Meng-jie; Chang, Chun-ran; Xu, Kang-zhen; Ma, Hai-xia; Zhao, Feng-qi

    2018-05-01

    The standard thermite reaction enthalpies (ΔrHmθ) for seven metal oxides were theoretically analyzed using density functional theory (DFT) under five different functional levels, and the results were compared with experimental values. Through the comparison of the linear fitting constants, mean error and root mean square error, the Perdew-Wang functional within the framework of local density approximation (LDA-PWC) and Perdew-Burke-Ernzerhof exchange-correlation functional within the framework of generalized gradient approximation (GGA-PBE) were selected to further calculate the thermite reaction enthalpies for metal composite oxides (MCOs). According to the Kirchhoff formula, the standard molar reaction enthalpies for these MCOs were obtained and their standard molar enthalpies of formation (ΔfHmθ) were finally calculated. The results indicated that GGA-PBE is the most suitable one out of the total five methods to calculate these oxides. Tungstate crystals present the maximum deviation of the enthalpies of thermite reactions for MCOs and these of their physical metal oxide mixtures, but ferrite crystals are the minimum. The correlation coefficients are all above 0.95, meaning linear fitting results are very precise. And the molar enthalpies of formation for NiMoO4, CuMoO4, PbZrO3 (Pm/3m), PbZrO3 (PBA2), PbZrO3 (PBam), MgZrO3, CdZrO3, MnZrO3, CuWO4 and Fe2WO6 were first obtained as -1078.75, -1058.45, -1343.87, -1266.54, -1342.29, -1333.03, -1210.43, -1388.05, -1131.07 and - 1860.11 kJ·mol-1, respectively.

  20. Isotope effect in enthalpy of solvation of the lithium ion

    International Nuclear Information System (INIS)

    Krestov, G.A.; Egorov, G.I.; Korolev, V.P.

    1989-01-01

    At 298.15 K, the authors determined the standard enthalpies of solution for 6 LiCl and 7 LiCl in water, heavy water, dimethylsulfoxide (DMSO) and aqueous solutions of DMSO. The authors have established that solvation of 6 Li + is differentiated in water and DMSO to a greater degree than for 7 Li +

  1. Experimental standard molar enthalpies of formation of some methylbenzenediol isomers

    International Nuclear Information System (INIS)

    Ribeiro da Silva, Manuel A.V.; Lobo Ferreira, Ana I.M.C.

    2009-01-01

    The present work is part of a research program on the energetics of formation of alkyl substituted benzenediols, aiming the study of the enthalpic effect of the introduction of methyl substituents into benzenediols. In this work we present the results of the thermochemical research on 2-methylresorcinol, 3-methylresorcinol, 4-methylresorcinol, and methylhydroquinone. The standard (p 0 =0.1MPa) molar enthalpies of formation, in the crystalline phase, at T = 298.15 K, of the compounds mentioned above were derived from their standard massic energies of combustion, measured by static-bomb combustion calorimetry, while the standard molar enthalpies of sublimation of those compounds were obtained by the temperature dependence of their vapour pressures determined by the Knudsen effusion technique. From experimental values, the standard molar enthalpies of formation of the studied methylbenzenediols in the gaseous phase, at T = 298.15 K were then derived. The results are interpreted in terms of structural contributions to the energetics of the substituted benzenediols and compared with the same parameters estimated from the Cox Scheme. Moreover, the standard (p 0 =0.1MPa) molar enthalpies, entropies, and Gibbs energies of sublimation, at T = 298.15 K, were derived for the four isomers of methylbenzenediols.

  2. The mixing enthalpy of the Pb-Te system

    International Nuclear Information System (INIS)

    Blachnik, R.; Gather, B.

    1983-01-01

    The thermodynamic properties of molten Pb-Te alloys were measured at 1210 K in a Setaram-Calvet-type calorimeter. It was found that the enthalpy of mixing has a pronounced minimum of -26250 +- 950 J mol - 1 at 52 mol.%Te. The results obtained are discussed in terms of an ionic model. (Auth.)

  3. Enthalpy of Vaporization and Vapor Pressures: An Inexpensive Apparatus

    Science.gov (United States)

    Battino, Rubin; Dolson, David A.; Hall, Michael A.; Letcher, Trevor M.

    2007-01-01

    A simple and inexpensive method to determine the enthalpy of vaporization of liquids by measuring vapor pressure as a function of temperature is described. The vapor pressures measured with the stopcock cell were higher than the literature values and those measured with the sidearm rubber septum cell were both higher and lower than literature…

  4. Vapor pressure and enthalpy of vaporization of aliphatic propanediamines

    International Nuclear Information System (INIS)

    Verevkin, Sergey P.; Chernyak, Yury

    2012-01-01

    Highlights: ► We measured vapor pressure of four aliphatic 1,3-diamines. ► Vaporization enthalpies at 298 K were derived. ► We examined consistency of new and available data in the literature. ► A group-contribution method for prediction was developed. - Abstract: Vapor pressures of four aliphatic propanediamines including N-methyl-1,3-propanediamine (MPDA), N,N-dimethyl-1,3-propanediamine (DMPDA), N,N-diethyl-1,3-propanediamine (DEPDA) and N,N,N′,N′-tetramethyl-1,3-propanediamine (4MPDA) were measured using the transpiration method. The vapor pressures developed in this work and reported in the literature were used to derive molar enthalpy of vaporization values at the reference temperature 298.15 K. An internal consistency check of the enthalpy of vaporization was performed for the aliphatic propanediamines studied in this work. A group-contribution method was developed for the validation and prediction vaporization enthalpies of amines and diamines.

  5. Enthalpy and void distributions in subchannels of PHWR fuel bundles

    Energy Technology Data Exchange (ETDEWEB)

    Park, J W; Choi, H; Rhee, B W [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)

    1999-12-31

    Two different types of the CANDU fuel bundles have been modeled for the ASSERT-IV code subchannel analysis. From calculated values of mixture enthalpy and void fraction distribution in the fuel bundles, it is found that net buoyancy effect is pronounced in the central region of the DUPIC fuel bundle when compared with the standard CANDU fuel bundle. It is also found that the central region of the DUPIC fuel bundle can be cooled more efficiently than that of the standard fuel bundle. From the calculated mixture enthalpy distribution at the exit of the fuel channel, it is found that the mixture enthalpy and void fraction can be highest in the peripheral region of the DUPIC fuel bundle. On the other hand, the enthalpy and the void fraction were found to be highest in the central region of the standard CANDU fuel bundle at the exit of the fuel channel. This study shows that the subchannel analysis is very useful in assessing thermal behavior of the fuel bundle that could be used in CANDU reactors. 10 refs., 4 figs., 2 tabs. (Author)

  6. Enthalpy - entropy compensation effect in grain boundary phenomena

    Czech Academy of Sciences Publication Activity Database

    Lejček, Pavel

    2005-01-01

    Roč. 96, č. 10 (2005), s. 1129-1133 ISSN 0044-3093 R&D Projects: GA MPO(CZ) FF-P2/053 Institutional research plan: CEZ:AV0Z10100520 Keywords : compensation effect * enthalpy * entropy * thermodynamics * grain boundary Subject RIV: BJ - Thermodynamics Impact factor: 0.842, year: 2005

  7. Enthalpy and void distributions in subchannels of PHWR fuel bundles

    Energy Technology Data Exchange (ETDEWEB)

    Park, J. W.; Choi, H.; Rhee, B. W. [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)

    1998-12-31

    Two different types of the CANDU fuel bundles have been modeled for the ASSERT-IV code subchannel analysis. From calculated values of mixture enthalpy and void fraction distribution in the fuel bundles, it is found that net buoyancy effect is pronounced in the central region of the DUPIC fuel bundle when compared with the standard CANDU fuel bundle. It is also found that the central region of the DUPIC fuel bundle can be cooled more efficiently than that of the standard fuel bundle. From the calculated mixture enthalpy distribution at the exit of the fuel channel, it is found that the mixture enthalpy and void fraction can be highest in the peripheral region of the DUPIC fuel bundle. On the other hand, the enthalpy and the void fraction were found to be highest in the central region of the standard CANDU fuel bundle at the exit of the fuel channel. This study shows that the subchannel analysis is very useful in assessing thermal behavior of the fuel bundle that could be used in CANDU reactors. 10 refs., 4 figs., 2 tabs. (Author)

  8. Vaporization thermodynamics and enthalpy of formation of aluminum silicon carbide

    International Nuclear Information System (INIS)

    Behrens, R.G.; Rinehart, G.H.

    1984-01-01

    The vaporization thermodynamics of aluminum silicon carbide was investigated using Knudsen effusion mass spectrometry. Vaporization occurred incongruently to give Al(g), SiC(s), and graphite as reaction products. The vapor pressure of aluminum above (Al 4 SiC 4 + SiC + C) was measured using graphite effusion cells with orifice areas between 1.1 X 10 -2 and 3.9 X 10 -4 cm 2 . The vapor pressure of aluminum obtained between 1427 and 1784 K using an effusion cell with the smallest orifice area, 3.9 X 10 -4 cm 2 , is expressed as log p (Pa) = - (18567 + or - 86) (K/T) + (12.143 + or - 0.054) The third-law calculation of the enthalpy change for the reaction Al 4 SiC 4 (s) = 4Al(g) + SiC(hex) + 3C(s) using the present aluminum pressures gives ΔH 0 (298.15 K) = (1455 + or - 79) kJ /SUP ./ mol -1 . The corresponding second-law result is ΔH 0 (298.15 K) = (1456 + or - 47) kJ /SUP ./ mol -1 . The standard enthalpy of formation of Al 4 SiC 4 (s) from the elements calculated from the present vaporization enthalpy (third-law calculation) and the enthalpies of formation of Al(g) and hexagonal SiC is ΔH 0 /SUB f/ (298.15 K) = -(221 + or - 85) kJ /SUP ./ mol -1 . The standard enthalpy of formation of Al 4 SiC 4 (s) from its constituent carbides Al 4 C 3 (s) and SiC(c, hex) is calculated to be ΔH 0 (298.15 K) = (38 + or - 92) KJ /SUP ./ mol -1

  9. Aerosol volatility and enthalpy of sublimation of carboxylic acids.

    Science.gov (United States)

    Salo, Kent; Jonsson, Asa M; Andersson, Patrik U; Hallquist, Mattias

    2010-04-08

    The enthalpy of sublimation has been determined for nine carboxylic acids, two cyclic (pinonic and pinic acid) and seven straight-chain dicarboxylic acids (C(4) to C(10)). The enthalpy of sublimation was determined from volatility measurements of nano aerosol particles using a volatility tandem differential mobility analyzer (VTDMA) set-up. Compared to the previous use of a VTDMA, this novel method gives enthalpy of sublimation determined over an extended temperature range (DeltaT approximately 40 K). The determined enthalpy of sublimation for the straight-chain dicarboxylic acids ranged from 96 to 161 kJ mol(-1), and the calculated vapor pressures at 298 K are in the range of 10(-6)-10(-3) Pa. These values indicate that dicarboxylic acids can take part in gas-to-particle partitioning at ambient conditions and may contribute to atmospheric nucleation, even though homogeneous nucleation is unlikely. To obtain consistent results, some experimental complications in producing nanosized crystalline aerosol particles were addressed. It was demonstrated that pinonic acid "used as received" needed a further purification step before being suspended as a nanoparticle aerosol. Furthermore, it was noted from distinct differences in thermal properties that aerosols generated from pimelic acid solutions gave two types of particles. These two types were attributed to crystalline and amorphous configurations, and based on measured thermal properties, the enthalpy of vaporization was 127 kJ mol(-1) and that of sublimation was 161 kJ mol(-1). This paper describes a new method that is complementary to other similar methods and provides an extension of existing experimental data on physical properties of atmospherically relevant compounds.

  10. Enthalpy of solution of α- and β-cyclodextrin in water and in some organic solvents

    International Nuclear Information System (INIS)

    Belica, Sylwia; Sadowska, Monika; Stępniak, Artur; Graca, Anna; Pałecz, Bartłomiej

    2014-01-01

    Highlights: • A great influence of crystalline water on the energetic of dissolving compounds. • The strongest interaction between β-cyclodextrin and DMSO. • The enthalpic pair interaction coefficient, h βCD-EtOH , obtained is positive. • Predominating effects of the partial dehydration of the molecules – βCD-EtOH. -- Abstract: The calorimetric measurements of solution enthalpy of α-cyclodextrin, β-cyclodextrin in water (H 2 O), dimetyloformamid (DMF), dimethyl sulfoxide (DMSO) and aqueous ethanol solutions (H 2 O + EtOH) at 298.15 K were made. The experimental results were used to calculate the enthalpic coefficients of the interactions between cyclodextrin and ethanol molecules in water based on McMillan–Mayer’s model. The results were compared with literature data and with hydrodynamic radii of cyclodextrin in examined solvents and with donor numbers of these solvents. In order to check, if the inclusion complex formation between the solvent with the highest enthalpy of solution and cyclodextrin has happened, the calorimetric isothermal titration measurements were made and the results were interpreted

  11. Enthalpy of dilution and volumetric properties of N-glycylglycine in aqueous xylitol solutions at T = 298.15 K

    International Nuclear Information System (INIS)

    Liu Min; Wang Lili; Li Guangqian; Dong Lina; Sun Dezhi; Zhu Lanying; Di Youying

    2011-01-01

    Highlights: → Enthalpies of dilution of N-glycylglycine in aqueous xylitol solutions were determined at 298.15 K. → The homogeneous enthalpic interaction coefficients were calculated. → Apparent molar volumes of the ternary systems were calculated from the data of densities. → Limiting partial molar volumes and limiting partial molar volumes of transfer were deduced. - Abstract: The enthalpy of dilution of N-glycylglycine (Δ dil H m ) in aqueous xylitol solutions has been determined by means of flow-mix isothermal microcalorimetry at the temperature of 298.15 K. The homogeneous enthalpic interaction coefficients (h 2 , h 3 , and h 4 ) which characterize the interactions of examined N-glycylglycine in aqueous xylitol solutions have been calculated according to the excess enthalpy concept based on the values of dilution enthalpy. It has been found that the enthalpic pair interaction coefficients (h 2 ) in the systems investigated are negative and become less negative as the molality of xylitol increases. Values of the density (ρ) of the ternary homogeneous systems were also measured with a quartz vibrating-tube densimeter at the temperature of 298.15 K. The values of the apparent molar volume (V φ ) of the ternary systems were calculated from the data of density, which have been used to deduce limiting partial molar volumes of N-glycylglycine (V φ o ) and limiting partial molar volumes of transfer (Δ trs V φ o ) from water to aqueous xylitol solutions at different concentrations. The results have been discussed based on solute-solute interactions and solvation effects.

  12. Enthalpy of dilution and volumetric properties of N-glycylglycine in aqueous xylitol solutions at T = 298.15 K

    Energy Technology Data Exchange (ETDEWEB)

    Liu Min, E-mail: panpanliumin@163.co [College of Chemistry and Chemical Engineering, Liao Cheng University, Liaocheng, Shandong 252059 (China); Wang Lili; Li Guangqian; Dong Lina; Sun Dezhi [College of Chemistry and Chemical Engineering, Liao Cheng University, Liaocheng, Shandong 252059 (China); Zhu Lanying [College of Life Science and Bioengineering, Liao Cheng University, Liaocheng, Shandong 252059 (China); Di Youying [College of Chemistry and Chemical Engineering, Liao Cheng University, Liaocheng, Shandong 252059 (China)

    2011-06-15

    Highlights: Enthalpies of dilution of N-glycylglycine in aqueous xylitol solutions were determined at 298.15 K. The homogeneous enthalpic interaction coefficients were calculated. Apparent molar volumes of the ternary systems were calculated from the data of densities. Limiting partial molar volumes and limiting partial molar volumes of transfer were deduced. - Abstract: The enthalpy of dilution of N-glycylglycine ({Delta}{sub dil}H{sub m}) in aqueous xylitol solutions has been determined by means of flow-mix isothermal microcalorimetry at the temperature of 298.15 K. The homogeneous enthalpic interaction coefficients (h{sub 2}, h{sub 3}, and h{sub 4}) which characterize the interactions of examined N-glycylglycine in aqueous xylitol solutions have been calculated according to the excess enthalpy concept based on the values of dilution enthalpy. It has been found that the enthalpic pair interaction coefficients (h{sub 2}) in the systems investigated are negative and become less negative as the molality of xylitol increases. Values of the density ({rho}) of the ternary homogeneous systems were also measured with a quartz vibrating-tube densimeter at the temperature of 298.15 K. The values of the apparent molar volume (V{sub {phi}}) of the ternary systems were calculated from the data of density, which have been used to deduce limiting partial molar volumes of N-glycylglycine (V{sub {phi}}{sup o}) and limiting partial molar volumes of transfer ({Delta}{sub trs}V{sub {phi}}{sup o}) from water to aqueous xylitol solutions at different concentrations. The results have been discussed based on solute-solute interactions and solvation effects.

  13. Interactions Increase Forager Availability and Activity in Harvester Ants.

    Directory of Open Access Journals (Sweden)

    Evlyn Pless

    Full Text Available Social insect colonies use interactions among workers to regulate collective behavior. Harvester ant foragers interact in a chamber just inside the nest entrance, here called the 'entrance chamber'. Previous studies of the activation of foragers in red harvester ants show that an outgoing forager inside the nest experiences an increase in brief antennal contacts before it leaves the nest to forage. Here we compare the interaction rate experienced by foragers that left the nest and ants that did not. We found that ants in the entrance chamber that leave the nest to forage experienced more interactions than ants that descend to the deeper nest without foraging. Additionally, we found that the availability of foragers in the entrance chamber is associated with the rate of forager return. An increase in the rate of forager return leads to an increase in the rate at which ants descend to the deeper nest, which then stimulates more ants to ascend into the entrance chamber. Thus a higher rate of forager return leads to more available foragers in the entrance chamber. The highest density of interactions occurs near the nest entrance and the entrances of the tunnels from the entrance chamber to the deeper nest. Local interactions with returning foragers regulate both the activation of waiting foragers and the number of foragers available to be activated.

  14. Activation volume and interaction of metal particulate media

    Energy Technology Data Exchange (ETDEWEB)

    Tetsukawa, Hiroki [Sony Corporation, 6-7-35 Kitashinagawa, Shinagawa-ku, Tokyo 141-0001 (Japan)]. E-mail: tetsukaw@arc.sony.co.jp; Kondo, Hirofumi [Sony Corporation, 6-7-35 Kitashinagawa, Shinagawa-ku, Tokyo 141-0001 (Japan)

    2005-09-15

    We have investigated the activation volume (V{sub ac}) and magnetostatic interaction of metal particulate (MP) media. The activation volume of MP media decreases with the decrease of physical volume (V{sub phy}) of metal particles. The activation volume and the ratio of V{sub phy}/V{sub ac} of advanced metal particles are 6x10{sup -24}m{sup 3} and 1.5, respectively. It can be predicted that the physical volume of metal particle is about 3x10{sup -24}m{sup 3} when the physical volume is equal to the activation volume. This value is agreement with the practical lower limit of physical volume of metal particle predicted by Sharrock. The negative interaction (demagnetization effect) in MP media decreases with low saturation magnetization of the metal particles, a thin magnetic layer, a high orientation of MP media, and a low packing fraction of metal particles in the MP media. The activation volume of the MP media decreased as the negative interactions decreased. In advanced MP media with low M{sub r}.t (M{sub r}=remanent magnetization and t=thickness), the influence of interaction on the activation volume is reduced.

  15. Activation volume and interaction of metal particulate media

    International Nuclear Information System (INIS)

    Tetsukawa, Hiroki; Kondo, Hirofumi

    2005-01-01

    We have investigated the activation volume (V ac ) and magnetostatic interaction of metal particulate (MP) media. The activation volume of MP media decreases with the decrease of physical volume (V phy ) of metal particles. The activation volume and the ratio of V phy /V ac of advanced metal particles are 6x10 -24 m 3 and 1.5, respectively. It can be predicted that the physical volume of metal particle is about 3x10 -24 m 3 when the physical volume is equal to the activation volume. This value is agreement with the practical lower limit of physical volume of metal particle predicted by Sharrock. The negative interaction (demagnetization effect) in MP media decreases with low saturation magnetization of the metal particles, a thin magnetic layer, a high orientation of MP media, and a low packing fraction of metal particles in the MP media. The activation volume of the MP media decreased as the negative interactions decreased. In advanced MP media with low M r .t (M r =remanent magnetization and t=thickness), the influence of interaction on the activation volume is reduced

  16. Enthalpy of formation of anisole: implications for the controversy on the O-H bond dissociation enthalpy in phenol.

    Science.gov (United States)

    Simões, Ricardo G; Agapito, Filipe; Diogo, Hermínio P; da Piedade, Manuel E Minas

    2014-11-20

    Significant discrepancies in the literature data for the enthalpy of formation of gaseous anisole, ΔfHmo(PhOCH3, g), have fueled an ongoing controversy regarding the most reliable enthalpy of formation of the phenoxy radical and of the gas phase O-H bond dissociation enthalpy, DHo(PhO-H), in phenol. In the present work ΔfHmo(PhOCH3, g) was reassessed using a combination of calorimetric determinations and high-level (W2-F12) ab initio calculations. Static-bomb combustion calorimetry led to the standard molar enthalpy of formation of liquid anisole at 298.15 K, ΔfHmo(PhOCH3, l) = −(117.1 ± 1.4) kJ·mol(-1). The corresponding enthalpy of vaporization was obtained as, ΔvapHmo(PhOCH3) = 46.41 ± 0.26 kJ·mol(-1), by Calvet-drop microcalorimetry. These results give ΔfHmo(PhOCH3, g) = −(70.7 ± 1.4) kJ·mol(-1), in excellent agreement with ΔfHmo(PhOCH3, g) = −(70.8 ± 3.2) kJ·mol(-1), obtained from the W2-F12 calculations. The ΔfHmo(PhOCH3, g) here recommended leads to ΔfHmo(PhO•, g) = 55.5 ± 2.4 kJ·mol(-)1 and DH°(PhO-H) = 368.1 ± 2.6 kJ·mol(-1).

  17. PARP-1 Interaction with and Activation by Histones and Nucleosomes.

    Science.gov (United States)

    Thomas, Colin; Kotova, Elena; Tulin, Alexei V

    2017-01-01

    Poly(ADP-ribose) Polymerase 1 (PARP-1) is an abundant chromatin associated protein, typical for most eukaryotic nuclei. The localization of PARP-1 in chromatin and its enzymatic activation involves multiple interactions of PARP-1 with nucleosomal histones, other proteins, and DNA. We report a set of methods designed to reconstitute PARP-1 regulation in vitro. These methods involve the expression of PARP-1 and PARP-1-regulating proteins using bacterial and eukaryotic systems, purification of these proteins using chromatography, testing of individual interactions in vitro, assembly of active complexes, and reconstitution of PARP-1 regulating reactions in vitro.

  18. Theoretical-experimental study of the solvation enthalpy of acetone in dilute aqueous solution

    International Nuclear Information System (INIS)

    Arroyo, S. Tolosa; Martin, J.A. Sanson; Garcia, A. Hidalgo

    2005-01-01

    The present paper describes molecular dynamics simulations of aqueous solutions at infinite dilution with acetone as solute. Lennard-Jones with electrostatic term (12-6-1 potentials) were employed to describe the solute-solvent interactions. The Morokuma decomposition scheme of ab initio interaction energies at the SCF level and the ESIE charges on the solute atoms were used to reproduce the exchange and Coulomb electrostatic contributions of the solute-water interaction potential. Some extensions, such as including the dispersion component evaluated at MP2 level, were added to the traditional calculation procedures in order to improve the results of the solvation enthalpy. The results obtained with the EX-DIS-ES model were compared with the experimental calorimetry values, the observed agreement being acceptable

  19. Effect of temperature on the dilution enthalpies of α,ω-amino acids in aqueous solutions

    International Nuclear Information System (INIS)

    Romero, C.M.; Cadena, J.C.; Lamprecht, I.

    2011-01-01

    Highlights: → The dilution of 3-amino propanoic acid, 4-amino butanoic acid, 5-amino pentanoic acid, and 6-amino hexanoic acid in water is an exothermic process at T = (293.15, 298.15, 303.15, and 308.15) K. → The limiting experimental slopes of the enthalpies of dilution with respect to the molality change Δm, are negative suggesting that the solutes interact with water primarily through their alkyl groups. → The value of the pairwise coefficient is positive at the temperatures considered, and the magnitude increases linearly with the number of methylene groups. → The comparison between the pairwise interaction coefficients for α,ω-amino acids and α-amino acids shows that the change in the enthalpic interaction coefficient is related to the relative position of the polar groups. - Abstract: Dilution enthalpies of aqueous solutions of 3-amino propanoic acid, 4-amino butanoic acid, 5-amino pentanoic acid, and 6-amino hexanoic acid were determined at T = (293.15, 298.15, 303.15, and 308.15) K using an LKB flow microcalorimeter. The homotactic interaction coefficients were obtained according to the McMillan-Mayer theory from the experimental data. For all the systems studied, the dilution of α,ω-amino acids in water is an exothermic process; the pair coefficients have positive values which increases with chain length. The obtained values of the interaction coefficients are interpreted in terms of solute-solvent and solute-solute interactions and are used as indicative of hydrophobic behavior of the amino acid studied.

  20. Specification and comparative calculation of enthalpies and Gibbs formation energies of anhydrous lanthanide nitrates

    International Nuclear Information System (INIS)

    Del' Pino, Kh.; Chukurov, P.M.; Drakin, S.I.

    1980-01-01

    Analyzed are the results of experimental depermination of formation enthalpies of waterless nitrates of lanthane cerium, praseodymium, neodymium and samarium. Using method of comparative calculation computed are enthalpies of formation of waterless lanthanide and yttrium nitrates. Calculated values of enthalpies and Gibbs energies of waterless lanthanide nitrate formation are tabulated

  1. Determination of formation enthalpies of incongruently fusing compounds

    International Nuclear Information System (INIS)

    Kesler, Ya.A.; Cheshnitskij, S.M.; Fotiev, A.A.; Tret'yakov, Yu.D.

    1985-01-01

    Using the method of drop-calorimetry i.e. drop into the calorimeter cell being at the specified temperature of the specimen thermostated at 298 K, for studying reactions of peritectic decomposition of compounds for determining their formation enthalpies is considered. The measurements have been performed at 973 K using high temperature double microcalorimeter. The values ΔH 1 =(367.0+-2.8) kJ/mol and ΔH 2 =)343.9+-3.1) kJ/mol are obtained as a result of two series of measurements (6 experiments in each). The advantage of the described technique consists in the fact that the value of enthalpy of compound formation is obtained as a result of direct calorimetric measurements while in the e.m.f. method this value is determined as a coefficient in the Gibbs energy temperature dependence. The method is simple and does not require much time (one measurement takes 30-40 min)

  2. Determination of the vacancy formation enthalpy for high purity Ni

    International Nuclear Information System (INIS)

    Lynn, K.G.; Snead, C.L. Jr.; Hurst, J.J.; Farrell, K.

    1979-01-01

    Positron-annihilation lifetime measurements have been made on Ni over a temperature range of 4.2 to 1700 K. We find a small change in the lifetime from 4.2 - 900 K indicating a very small thermal-expansion effect. A small precursor effect is observed before the onset of significant vacancy trapping. A monovacancy formation enthalpy of 1.54sub(+0.2)sup(-0.1) eV is extracted without taking divacancies into consideration in the analysis. No detrapping from mono-vacancies is observed even at the higher temperatures. The vacancy formation enthalpy extracted from the lifetime data is compared to values obtained by Doppler-broadening and angular-correlation techniques. (author)

  3. Standard molar enthalpies of formation of sodium alkoxides

    International Nuclear Information System (INIS)

    Chandran, K.; Srinivasan, T.G.; Gopalan, A.; Ganesan, V.

    2007-01-01

    The molar enthalpies of solution of sodium in methanol, ethanol, and n-propanol and of sodium alkoxides in their corresponding alcohols were measured at T=298.15K using an isoperibol solution calorimeter. From these results and other auxiliary data, the standard molar enthalpies of formation, Δ f H m o (RONa,cr) of sodium methoxide, sodium ethoxide, and sodium n-propoxide were calculated and found to be {(-366.21+/-1.38) (-413.39+/-1.45), and (-441.57+/-1.18)}kJ.mol -1 , respectively. A linear correlation has been found between Δ f H m o (RONa)andΔ f H m o (ROH) for R=n-alkyl, enabling the prediction of data for other sodium alkoxides

  4. Determination of the vacancy formation enthalpy for high purity Ni

    International Nuclear Information System (INIS)

    Lynn, K.G.; Snead, C.L. Jr.; Hurst, J.J.; Farrell, K.

    1979-01-01

    Positron-annihilation lifetime measurements have been made on Ni over a temperature range of 4.2 to 1700 K. We find a small change in the lifetime from 4.2 to 900 K indicating a very small thermal-expansion effect. A small precursor effect is observed before the onset of significant vacancy trapping. A monovacancy formation enthalpy of 1.54/sub +0.2//sup -0.1/ eV is extracted without taking divacancies into consideration in the analysis. No detrapping from mono-vacancies is observed even at the higher temperatures. The vacancy formation enthalpy extracted from the lifetime data is compared to values obtained by Doppler-broadening and angular-correlation techniques

  5. Kinetics and enthalpy of crystallization of uric acid dihydrate

    International Nuclear Information System (INIS)

    Sádovská, Galina; Honcová, Pavla; Sádovský, Zdeněk

    2013-01-01

    Highlights: • The kinetic constant and growth order of crystallization of uric acid dihydrate was calculated. • The equation describing first-order crystal growth was derived. • The enthalpy of crystallization of uric acid dihydrate was determined. - Abstract: The kinetics of crystallization of uric acid dihydrate in aqueous solution with a constant ionic strength 0.3 mol dm −3 NaCl and at thermodynamic and physiological temperature (25 and 37 °C) was studied using isoperibolic reaction twin calorimeter. The enthalpy of crystallization Δ cr H = −47.3 ± 0.9 and −46.2 ± 1.4 kJ mol −1 and kinetic constant k g = 2.0 × 10 −8 and 9.6 × 10 −8 m 4 s −1 mol −1 were determined at 25 and 37 °C, respectively

  6. Interface Enthalpy-Entropy Competition in Nanoscale Metal Hydrides

    Directory of Open Access Journals (Sweden)

    Nicola Patelli

    2018-01-01

    Full Text Available We analyzed the effect of the interfacial free energy on the thermodynamics of hydrogen sorption in nano-scaled materials. When the enthalpy and entropy terms are the same for all interfaces, as in an isotropic bi-phasic system, one obtains a compensation temperature, which does not depend on the system size nor on the relative phase abundance. The situation is different and more complex in a system with three or more phases, where the interfaces have different enthalpy and entropy. We also consider the possible effect of elastic strains on the stability of the hydride phase and on hysteresis. We compare a simple model with experimental data obtained on two different systems: (1 bi-phasic nanocomposites where ultrafine TiH2 crystallite are dispersed within a Mg nanoparticle and (2 Mg nanodots encapsulated by different phases.

  7. Modelling of high-enthalpy, high-Mach number flows

    International Nuclear Information System (INIS)

    Degrez, G; Lani, A; Panesi, M; Chazot, O; Deconinck, H

    2009-01-01

    A review is made of the computational models of high-enthalpy flows developed over the past few years at the von Karman Institute and Universite Libre de Bruxelles, for the modelling of high-enthalpy hypersonic (re-)entry flows. Both flows in local thermo-chemical equilibrium (LTE) and flows in thermo-chemical non-equilibrium (TCNEQ) are considered. First, the physico-chemical models are described, i.e. the set of conservation laws, the thermodynamics, transport phenomena and chemical kinetics models. Particular attention is given to the correct modelling of elemental (LTE flows) and species (chemical non-equilibrium-CNEQ-flows) transport. The numerical algorithm, based on a state-of-the-art finite volume discretization, is then briefly described. Finally, selected examples are included to illustrate the capabilities of the developed solver. (review article)

  8. The Interactive Effect of Outdoor Activities and School Location on ...

    African Journals Online (AJOL)

    The Interactive Effect of Outdoor Activities and School Location on Senior Secondary Students' Environmental Problem Solving Skills in Biology. ... Alternatively, you can download the PDF file directly to your computer, from where it can be opened using a PDF reader. To download the PDF, click the Download link above.

  9. Tactile interactions activate mirror system regions in the human brain.

    Science.gov (United States)

    McKyton, Ayelet

    2011-12-07

    Communicating with others is essential for the development of a society. Although types of communications, such as language and visual gestures, were thoroughly investigated in the past, little research has been done to investigate interactions through touch. To study this we used functional magnetic resonance imaging. Twelve participants were scanned with their eyes covered while stroking four kinds of items, representing different somatosensory stimuli: a human hand, a realistic rubber hand, an object, and a simple texture. Although the human and the rubber hands had the same overall shape, in three regions there was significantly more blood oxygen level dependent activation when touching the real hand: the anterior medial prefrontal cortex, the ventral premotor cortex, and the posterior superior temporal cortex. The last two regions are part of the mirror network and are known to be activated through visual interactions such as gestures. Interestingly, in this study, these areas were activated through a somatosensory interaction. A control experiment was performed to eliminate confounds of temperature, texture, and imagery, suggesting that the activation in these areas was correlated with the touch of a human hand. These results reveal the neuronal network working behind human tactile interactions, and highlight the participation of the mirror system in such functions.

  10. The intermetallic ThRh5: microstructure and enthalpy increments

    International Nuclear Information System (INIS)

    Banerjee, Aparna; Joshi, A.R.; Kaity, Santu; Mishra, R.; Roy, S.B.

    2013-01-01

    Actinide intermetallics are one of the most interesting and important series of compounds. Thermochemistry of these compounds play significant role in understand the nature of bonding in alloys and nuclear fuel performance. In the present paper we report synthesis and characterization of thorium based intermetallic compound ThRh 5 (s) by SEM/EDX technique. The mechanical properties and enthalpy increment as a function of temperature of the alloy has been measured. (author)

  11. Enthalpy model for heating, melting, and vaporization in laser ablation

    OpenAIRE

    Vasilios Alexiades; David Autrique

    2010-01-01

    Laser ablation is used in a growing number of applications in various areas including medicine, archaeology, chemistry, environmental and materials sciences. In this work the heat transfer and phase change phenomena during nanosecond laser ablation of a copper (Cu) target in a helium (He) background gas at atmospheric pressure are presented. An enthalpy model is outlined, which accounts for heating, melting, and vaporization of the target. As far as we know, this is the first model th...

  12. Corollary from the Exact Expression for Enthalpy of Vaporization

    OpenAIRE

    A. A. Sobko

    2011-01-01

    A problem on determining effective volumes for atoms and molecules becomes actual due to rapidly developing nanotechnologies. In the present study an exact expression for enthalpy of vaporization is obtained, from which an exact expression is derived for effective volumes of atoms and molecules, and under certain assumptions on the form of an atom (molecule) it is possible to find their linear dimensions. The accuracy is only determined by the accuracy of measurements of thermodynamic paramet...

  13. The enthalpy of sublimation and thermodynamic functions of fermium

    International Nuclear Information System (INIS)

    Haire, R.G.; Gibson, J.K.

    1989-01-01

    The enthalpy of sublimation of fermium (Fm), element 100, has now been determined directly by measuring the partial pressure of Fm over alloys, for the temperature range of 642 to 905 K. The partial pressures were determined using Knudsen effusion and target collection techniques. Dilute (10 -5 --10 -7 atom %) solid alloys of Fm and mixtures of Fm and Es in both Sm and Yb solvents were studied. The presence of Es in two of the alloys allowed a direct comparison of the behavior of Fm and Es, where the latter could be used as a reference. It was possible to calculate enthalpies of sublimation and a hypothetical vapor pressure/temperature relationship for pure Fm metal by selecting Yb as the solvent most likely to form a nearly ideal alloy with Fm. From the experimental vapor pressure data, we derived average Second Law values of 33.8±3 kcal/mol and 23.5±3 cal/mol deg for the enthalpy and entropy of sublimation of Fm at 298 K. Third Law enthalpy values were also calculated using the experimental partial pressure data and entropies estimated from derived free energy functions and heat capacities for the solid and gaseous forms of Fm. The average Third Law values (34.8 kcal/mol and 25.1 cal/mol deg, respectively, at 298 K) are in agreement with those obtained via the Second Law. These results establish that Fm, like Es (element 99), is a divalent metal. The finding that Fm metal is the second divalent actinide element experimentally establishes the trend towards metallic divalency expected in the second half of the actinide series

  14. The relationship between vapour pressure, vaporization enthalpy, and enthalpy of transfer from solution to gas: An extension of the Martin equation

    International Nuclear Information System (INIS)

    Srisaipet, A.; Aryusuk, K.; Lilitchan, S.; Krisnangkura, K.

    2007-01-01

    Martin's equation, Δ sln g G=Δ sln g G o +zδ sln g G, is extended to cover vaporization free energy (Δ l g G). The extended equation is further expanded in terms of enthalpy and entropy and then used to correlate vaporization enthalpy (Δ l g H) and enthalpy of transfer from solution to gas (Δ sln g H). Data available in the literatures are used to validate and support the speculations derived from the proposed equation

  15. Determination of melting and solidification enthalpy of hypereutectic silumins

    Directory of Open Access Journals (Sweden)

    J. Piątkowski

    2008-04-01

    Full Text Available The study was related with determination of the values of enthalpy of melting and solidification of hypereutectic AlSi18, AlSi21 and AlSi24 silumins modified with phosphorus in the form of Cu-P. The calorimetry, preceded by thermal analysis and derivative thermal analysis (TA and DTA, respectively was carried out on a high-temperature scanning calorimeter, model MHTC-96, made by SETARAM, applying the method of direct determination of parameters of the high-temperature process, and in particular of the enthalpy of phase transformations. Modern control and measuring instruments coupled with PC computer provide a very precise tool for determination of these transformations. An additional advantage was development of appropriate software called „SETSOFT”, owing to which it was possible to determine in an easy way the enthalpy of the investigated phase transformations. Moreover, an additional thermal effect, related most probably with pre-eutectic crystallization of primary silicon, was observed and confirmed by calorimetric examinations.

  16. Enthalpy recovery in glassy materials: Heterogeneous versus homogenous models

    Science.gov (United States)

    Mazinani, Shobeir K. S.; Richert, Ranko

    2012-05-01

    Models of enthalpy relaxations of glasses are the basis for understanding physical aging, scanning calorimetry, and other phenomena that involve non-equilibrium and non-linear dynamics. We compare models in terms of the nature of the relaxation dynamics, heterogeneous versus homogeneous, with focus on the Kovacs-Aklonis-Hutchinson-Ramos (KAHR) and the Tool-Narayanaswamy-Moynihan (TNM) approaches. Of particular interest is identifying the situations for which experimental data are capable of discriminating the heterogeneous from the homogeneous scenario. The ad hoc assumption of a single fictive temperature, Tf, is common to many models, including KAHR and TNM. It is shown that only for such single-Tf models, enthalpy relaxation of a glass is a two-point correlation function in reduced time, implying that experimental results are not decisive regarding the underlying nature of the dynamics of enthalpy relaxation. We also find that the restriction of the common TNM model to a Kohlrausch-Williams-Watts type relaxation pattern limits the applicability of this approach, as the particular choice regarding the distribution of relaxation times is a more critical factor compared with isothermal relaxation experiments. As a result, significant improvements in fitting calorimetry data can be achieved with subtle adjustments in the underlying relaxation time distribution.

  17. Interactive Whiteboards and All That Jazz: Analysing Classroom Activity with Interactive Technologies

    Science.gov (United States)

    Tanner, Howard; Beauchamp, Gary; Jones, Sonia; Kennewell, Steve

    2010-01-01

    The term "orchestration", has been used to describe the teacher's role in activity settings incorporating interactive technologies. This musical analogy suggests pre-planned manipulation of events to generate "performance" leading to learning. However, in two recent projects we have observed how effective teaching and learning…

  18. Interacting with wildlife tourism increases activity of white sharks.

    Science.gov (United States)

    Huveneers, Charlie; Watanabe, Yuuki Y; Payne, Nicholas L; Semmens, Jayson M

    2018-01-01

    Anthropogenic activities are dramatically changing marine ecosystems. Wildlife tourism is one of the fastest growing sectors of the tourism industry and has the potential to modify the natural environment and behaviour of the species it targets. Here, we used a novel method to assess the effects of wildlife tourism on the activity of white sharks ( Carcharodon carcharias ). High frequency three-axis acceleration loggers were deployed on ten white sharks for a total of ~9 days. A combination of multivariate and univariate analysis revealed that the increased number of strong accelerations and vertical movements when sharks are interacting with cage-diving operators result in an overall dynamic body acceleration (ODBA) ~61% higher compared with other times when sharks are present in the area where cage-diving occurs. Since ODBA is considered a proxy of metabolic rate, interacting with cage-divers is probably more costly than are normal behaviours of white sharks at the Neptune Islands. However, the overall impact of cage-diving might be small if interactions with individual sharks are infrequent. This study suggests wildlife tourism changes the instantaneous activity levels of white sharks, and calls for an understanding of the frequency of shark-tourism interactions to appreciate the net impact of ecotourism on this species' fitness.

  19. Active-constructive-interactive: a conceptual framework for differentiating learning activities.

    Science.gov (United States)

    Chi, Michelene T H

    2009-01-01

    Active, constructive, and interactive are terms that are commonly used in the cognitive and learning sciences. They describe activities that can be undertaken by learners. However, the literature is actually not explicit about how these terms can be defined; whether they are distinct; and whether they refer to overt manifestations, learning processes, or learning outcomes. Thus, a framework is provided here that offers a way to differentiate active, constructive, and interactive in terms of observable overt activities and underlying learning processes. The framework generates a testable hypothesis for learning: that interactive activities are most likely to be better than constructive activities, which in turn might be better than active activities, which are better than being passive. Studies from the literature are cited to provide evidence in support of this hypothesis. Moreover, postulating underlying learning processes allows us to interpret evidence in the literature more accurately. Specifying distinct overt activities for active, constructive, and interactive also offers suggestions for how learning activities can be coded and how each kind of activity might be elicited. Copyright © 2009 Cognitive Science Society, Inc.

  20. Effective interactions between inclusions in an active bath

    Science.gov (United States)

    Zaeifi Yamchi, Mahdi; Naji, Ali

    2017-11-01

    We study effective two- and three-body interactions between non-active colloidal inclusions in an active bath of chiral or non-chiral particles, using Brownian dynamics simulations within a standard, two-dimensional model of disk-shaped inclusions and active particles. In a non-chiral active bath, we first corroborate previous findings on effective two-body repulsion mediated between the inclusions by elucidating the detailed non-monotonic features of the two-body force profiles, including a primary maximum and a secondary hump at larger separations that was not previously reported. We then show that these features arise directly from the formation, and sequential overlaps, of circular layers (or "rings") of active particles around the inclusions, as the latter are brought to small surface separations. These rings extend to radial distances of a few active-particle radii from the surface of inclusions, giving the hard-core inclusions relatively thick, soft, repulsive "shoulders," whose multiple overlaps then enable significant (non-pairwise) three-body forces in both non-chiral and chiral active baths. The resulting three-body forces can even exceed the two-body forces in magnitude and display distinct repulsive and attractive regimes at intermediate to large self-propulsion strengths. In a chiral active bath, we show that, while active particles still tend to accumulate at the immediate vicinity of the inclusions, they exhibit strong depletion from the intervening region between the inclusions and partial depletion from relatively thick, circular zones further away from the inclusions. In this case, the effective, predominantly repulsive interactions between the inclusions turn to active, chirality-induced, depletion-type attractions, acting over an extended range of separations.

  1. A new apparatus for the determination of adsorption isotherms and adsorption enthalpies on microporous and meso-porous media

    International Nuclear Information System (INIS)

    Mouahid, A.

    2010-01-01

    A specific thermostated experimental device comprising a differential heat flow calorimeter coupled with a home built manometric system has been built for the simultaneous determination of adsorption isotherms and adsorption enthalpies. The differential heat flow calorimeter is a Tian Calvet Setaram C80 model which measures the heat flux of a gas and can be operated isothermally, the manometric system is a stainless steel homemade apparatus. This coupled apparatus allows measurements for pressure up to 2.5 MPa and temperature up to 423.15 K. On the one hand, the apparatus and the experimental procedures are described. On the second hand the reliability and reproducibility were established by measuring adsorption isotherms on a benchmark (Filtrasorb F400) at 318.15 K. The gravimetric method has been used at higher pressure at various temperatures. These devices allowed us to study the adsorption of supercritical fluid (nitrogen N 2 , methane CH 4 , carbon dioxide CO 2 ) in activated carbons and microporous or meso-porous silica. The adsorption of methane on a rock of type (TGR) was also studied. These experimental results are used for the study of the interactions fluid / solid that must be taken into account in molecular simulations or DFT theory. (author)

  2. Improved algorithm based on equivalent enthalpy drop method of pressurized water reactor nuclear steam turbine

    International Nuclear Information System (INIS)

    Wang Hu; Qi Guangcai; Li Shaohua; Li Changjian

    2011-01-01

    Because it is difficulty to accurately determine the extraction steam turbine enthalpy and the exhaust enthalpy, the calculated result from the conventional equivalent enthalpy drop method of PWR nuclear steam turbine is not accurate. This paper presents the improved algorithm on the equivalent enthalpy drop method of PWR nuclear steam turbine to solve this problem and takes the secondary circuit thermal system calculation of 1000 MW PWR as an example. The results show that, comparing with the design value, the error of actual thermal efficiency of the steam turbine cycle obtained by the improved algorithm is within the allowable range. Since the improved method is based on the isentropic expansion process, the extraction steam turbine enthalpy and the exhaust enthalpy can be determined accurately, which is more reasonable and accurate compared to the traditional equivalent enthalpy drop method. (authors)

  3. Linear response theory of activated surface diffusion with interacting adsorbates

    Energy Technology Data Exchange (ETDEWEB)

    Marti' nez-Casado, R. [Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ (United Kingdom); Sanz, A.S.; Vega, J.L. [Instituto de Fi' sica Fundamental, Consejo Superior de Investigaciones Cientificas, Serrano 123, 28006 Madrid (Spain); Rojas-Lorenzo, G. [Instituto Superior de Tecnologi' as y Ciencias Aplicadas, Ave. Salvador Allende, esq. Luaces, 10400 La Habana (Cuba); Instituto de Fi' sica Fundamental, Consejo Superior de Investigaciones Cienti' ficas, Serrano 123, 28006 Madrid (Spain); Miret-Artes, S., E-mail: s.miret@imaff.cfmac.csic.es [Instituto de Fi' sica Fundamental, Consejo Superior de Investigaciones Cienti' ficas, Serrano 123, 28006 Madrid (Spain)

    2010-05-12

    Graphical abstract: Activated surface diffusion with interacting adsorbates is analyzed within the Linear Response Theory framework. The so-called interacting single adsorbate model is justified by means of a two-bath model, where one harmonic bath takes into account the interaction with the surface phonons, while the other one describes the surface coverage, this leading to defining a collisional friction. Here, the corresponding theory is applied to simple systems, such as diffusion on flat surfaces and the frustrated translational motion in a harmonic potential. Classical and quantum closed formulas are obtained. Furthermore, a more realistic problem, such as atomic Na diffusion on the corrugated Cu(0 0 1) surface, is presented and discussed within the classical context as well as within the framework of Kramer's theory. Quantum corrections to the classical results are also analyzed and discussed. - Abstract: Activated surface diffusion with interacting adsorbates is analyzed within the Linear Response Theory framework. The so-called interacting single adsorbate model is justified by means of a two-bath model, where one harmonic bath takes into account the interaction with the surface phonons, while the other one describes the surface coverage, this leading to defining a collisional friction. Here, the corresponding theory is applied to simple systems, such as diffusion on flat surfaces and the frustrated translational motion in a harmonic potential. Classical and quantum closed formulas are obtained. Furthermore, a more realistic problem, such as atomic Na diffusion on the corrugated Cu(0 0 1) surface, is presented and discussed within the classical context as well as within the framework of Kramer's theory. Quantum corrections to the classical results are also analyzed and discussed.

  4. Means of Question-Answer Interaction for Collaborative Development Activity

    Directory of Open Access Journals (Sweden)

    Petr Sosnin

    2009-01-01

    Full Text Available The key problem of successful developing of the software intensive system (SIS is adequate conceptual interactions of stakeholders at the early stages of designing. Nowadays the success of development is extremely low. It can be increased with using artificial intelligence (AI means including models of reasoning supported by the human-computer interaction in collaborative development activity. In this paper, a number of question-answer means for modeling reasoning are suggested. Such kind of means is defined and implemented in order to get effects of integrating the collective reasoning for their positive influence on the intellectual activity of designers. Question-answer means are arranged as a specialized processor opening the possibility to question-answer programming of the tasks on the conceptual stage of designing. Suggested and investigated means can be used for solving any complicated task.

  5. Nonlinear PCA: characterizing interactions between modes of brain activity.

    OpenAIRE

    Friston, K; Phillips, J; Chawla, D; Büchel, C

    2000-01-01

    This paper presents a nonlinear principal component analysis (PCA) that identifies underlying sources causing the expression of spatial modes or patterns of activity in neuroimaging time-series. The critical aspect of this technique is that, in relation to conventional PCA, the sources can interact to produce (second-order) spatial modes that represent the modulation of one (first-order) spatial mode by another. This nonlinear PCA uses a simple neural network architecture that embodies a spec...

  6. The determination of the enthalpy of formation and the enthalpy increment of Cd0.5 Te0.5 by Calvet calorimetry

    International Nuclear Information System (INIS)

    Agarwal, R.; Venugopal, V.; Sood, D.D.

    1993-01-01

    In the present study the enthalpy of formation of Cd 0.5 Te 0.5 compound at 785 K were determined from the two elements by direct reaction calorimetry using two different types of set-ups. The enthalpy increment values were measured by drop technique in Calvet calorimetry. (author). 3 refs., 4 tabs

  7. Temperatures and enthalpies of melting of alkali-metal perrhenates

    International Nuclear Information System (INIS)

    Lukas, W.; Gaune-Escard, M.

    1982-01-01

    Melting temperatures and enthalpies of melting were determined for alkali-metal perrhenates by differential enthalpic analysis using a high-temperature Calvet microcalorimeter. The following values were obtained: for LiReO 4 : 692 K and 24.9 kJ.mol -1 ; for NaReO 4 : 693 K and 33 kJ.mol -1 ; for KReO 4 : 828 K and 36 kJ.mol -1 ; for RbReO 4 : 878 K and 34 kJ.mol -1 ; for CsReO 4 : 893 K and 34 kJ.mol -1 . (author)

  8. Enthalpy model for heating, melting, and vaporization in laser ablation

    Directory of Open Access Journals (Sweden)

    Vasilios Alexiades

    2010-09-01

    Full Text Available Laser ablation is used in a growing number of applications in various areas including medicine, archaeology, chemistry, environmental and materials sciences. In this work the heat transfer and phase change phenomena during nanosecond laser ablation of a copper (Cu target in a helium (He background gas at atmospheric pressure are presented. An enthalpy model is outlined, which accounts for heating, melting, and vaporization of the target. As far as we know, this is the first model that connects the thermodynamics and underlying kinetics of this challenging phase change problem in a self-consistent way.

  9. The hydroxyflavone, fisetin, suppresses mast cell activation induced by interaction with activated T cell membranes

    Science.gov (United States)

    Nagai, K; Takahashi, Y; Mikami, I; Fukusima, T; Oike, H; Kobori, M

    2009-01-01

    Background and purpose: Cell-to-cell interactions between mast cells and activated T cells are increasingly recognized as a possible mechanism in the aetiology of allergic or non-allergic inflammatory disorders. To determine the anti-allergic effect of fisetin, we examined the ability of fisetin to suppress activation of the human mast cell line, HMC-1, induced by activated Jurkat T cell membranes. Experimental approach: HMC-1 cells were incubated with or without fisetin for 15 min and then co-cultured with Jurkat T cell membranes activated by phorbol-12-myristate 13-acetate for 16 h. We determined gene expression in activated HMC-1 cells by DNA microarray and quantitative reverse transcription (RT)-PCR analysis. We also examined activation of the transcription factor NF-κB and MAP kinases (MAPKs) in activated HMC-1 cells. Key results: Fisetin suppresses cell spreading and gene expression in HMC-1 cells stimulated by activated T cell membranes. Additionally, we show that these stimulated HMC-1 cells expressed granzyme B. The stimulatory interaction also induced activation of NF-κB and MAPKs; these activations were suppressed by fisetin. Fisetin also reduced the amount of cell surface antigen CD40 and intercellular adhesion molecule-1 (ICAM-1) on activated HMC-1 cells. Conclusions and implications: Fisetin suppressed activation of HMC-1 cells by activated T cell membranes by interfering with cell-to-cell interaction and inhibiting the activity of NF-κB and MAPKs and thereby suppressing gene expression. Fisetin may protect against the progression of inflammatory diseases by limiting interactions between mast cells and activated T cells. PMID:19702784

  10. Stochastic Description of Activated Surface Diffusion with Interacting Adsorbates

    Science.gov (United States)

    Martínez-Casado, Ruth; Vega, José Luis; Sanz, Ángel S.; Miret-Artés, Salvador

    Activated surface diffusion on metal surfaces is receiving much attention both experimentally and theoretically. One of the main theoretical problems in this field is to explain the line-shape broadening observed when the surface coverage is increased. Recently, we have proposed a fully stochastic model, the interacting single adsorbate (ISA) model, aimed at explaining and understanding this type of experiments, which essentially consists of considering the classical Langevin formulation with two types of noise forces: (i) a Gaussian white noise accounting for the substrate friction, and (ii) a shot noise simulating the interacting adsorbates at different coverages. No interaction potential between adsorbates is included because any trace of microscopic interaction seems to be wiped out in a Markovian regime. This model describes in a good approximation, and at a very low computational cost, the line-shape broadening observed experimentally. Furthermore, its mathematical simplicity also allows to derive some analytical expressions which are of much help in the interpretation of the physics underlying surface diffusion processes.

  11. Mathematical description of information interaction in investment and construction activities

    Directory of Open Access Journals (Sweden)

    Sborshchikov Sergey Borisovich

    2014-05-01

    Full Text Available For effective management of investment and construction activity (ICA there must be a subsystem responsible for information interaction. The article considers the role of information in ICA, as well as the requirements and objectives of the information systems. Data collection, communication and processing, according to the authors, reflect the system running efficiency. Thanks to information security subsystem there is a possibility of measuring the efficiency of resource use and the relations between inputs and outputs of individual elements throughout investment and construction activities. Requirements of modern economic realities, particularly, investment and construction activities dynamics, should be adjusted to the flow of information: creating new connections, terminating the others. Developing the information management system, its structure and composition require consideration and planning. Development planning and management is closely related to the improvement of information links and upgrading the entire system of information security, its structure and functioning.

  12. Interaction between functional health literacy, patient activation, and glycemic control

    Directory of Open Access Journals (Sweden)

    Woodard LD

    2014-07-01

    Full Text Available LeChauncy D Woodard, Cassie R Landrum, Amber B Amspoker, David Ramsey, Aanand D Naik Veterans Affairs Health Services Research and Development Center for Innovations in Quality, Effectiveness and Safety, Michael E DeBakey Veterans Affairs Medical Center, and Section of Health Services Research, Department of Medicine, Baylor College of Medicine, Houston, TX, USA Background: Functional health literacy (FHL and patient activation can impact diabetes control through enhanced diabetes self-management. Less is known about the combined effect of these characteristics on diabetes outcomes. Using brief, validated measures, we examined the interaction between FHL and patient activation in predicting glycosylated hemoglobin (HbA1c control among a cohort of multimorbid diabetic patients.Methods: We administered a survey via mail to 387 diabetic patients with coexisting ­hypertension and ischemic heart disease who received outpatient care at one regional VA medical center between November 2010 and December 2010. We identified patients with the study conditions using the International Classification of Diseases-Ninth Revision-Clinical ­Modification (ICD-9-CM diagnoses codes and Current Procedure Terminology (CPT ­procedures codes. Surveys were returned by 195 (50.4% patients. We determined patient activation levels based on participant responses to the 13-item Patient Activation Measure and FHL levels using the single-item screening question, “How confident are you filling out medical forms by yourself?” We reviewed patient medical records to assess glycemic control. We used multiple logistic regression to examine whether activation and FHL were individually or jointly related to HbA1c control.Results: Neither patient activation nor FHL was independently related to glycemic control in the unadjusted main effects model; however, the interaction between the two was significantly associated with glycemic control (odds ratio 1.05 [95% confidence

  13. Determination of formation enthalpies of incongruently fusing compounds

    Energy Technology Data Exchange (ETDEWEB)

    Kesler, Ya.A.; Cheshnitskij, S.M.; Fotiev, A.A.; Tret' yakov, Yu.D.

    1985-04-01

    Using the method of drop-calorimetry i.e. drop into the calorimeter cell being at the specified temperature of the specimen thermostated at 298 K, for studying reactions of peritectic decomposition of compounds for determining their formation enthalpies is considered. The measurements have been performed at 973 K using high temperature double microcalorimeter. The values ..delta..H/sub 1/=(367.0 +- 2.8) kJ/mol and ..delta..H/sub 2/=)343.9 +- 3.1) kJ/mol are obtained as a result of two series of measurements (6 experiments in each). The advantage of the described technique consists in the fact that the value of enthalpy of compound formation is obtained as a result of direct calorimetric measurements while in the e.m.f. method this value is determined as a coefficient in the Gibbs energy temperature dependence. The method is simple and does not require much time (one measurement takes 30-40 min).

  14. Kinetics and enthalpy of crystallization of uric acid dihydrate

    Energy Technology Data Exchange (ETDEWEB)

    Sádovská, Galina, E-mail: galina.sadovska@upce.cz; Honcová, Pavla; Sádovský, Zdeněk

    2013-08-20

    Highlights: • The kinetic constant and growth order of crystallization of uric acid dihydrate was calculated. • The equation describing first-order crystal growth was derived. • The enthalpy of crystallization of uric acid dihydrate was determined. - Abstract: The kinetics of crystallization of uric acid dihydrate in aqueous solution with a constant ionic strength 0.3 mol dm{sup −3} NaCl and at thermodynamic and physiological temperature (25 and 37 °C) was studied using isoperibolic reaction twin calorimeter. The enthalpy of crystallization Δ{sub cr}H = −47.3 ± 0.9 and −46.2 ± 1.4 kJ mol{sup −1}and kinetic constant k{sub g} = 2.0 × 10{sup −8} and 9.6 × 10{sup −8} m{sup 4} s{sup −1} mol{sup −1} were determined at 25 and 37 °C, respectively.

  15. The Role of Structural Enthalpy in Spherical Nucleic Acid Hybridization.

    Science.gov (United States)

    Fong, Lam-Kiu; Wang, Ziwei; Schatz, George C; Luijten, Erik; Mirkin, Chad A

    2018-05-23

    DNA hybridization onto DNA-functionalized nanoparticle surfaces (e.g., in the form of a spherical nucleic acid (SNA)) is known to be enhanced relative to hybridization free in solution. Surprisingly, via isothermal titration calorimetry, we reveal that this enhancement is enthalpically, as opposed to entropically, dominated by ∼20 kcal/mol. Coarse-grained molecular dynamics simulations suggest that the observed enthalpic enhancement results from structurally confining the DNA on the nanoparticle surface and preventing it from adopting enthalpically unfavorable conformations like those observed in the solution case. The idea that structural confinement leads to the formation of energetically more stable duplexes is evaluated by decreasing the degree of confinement a duplex experiences on the nanoparticle surface. Both experiment and simulation confirm that when the surface-bound duplex is less confined, i.e., at lower DNA surface density or at greater distance from the nanoparticle surface, its enthalpy of formation approaches the less favorable enthalpy of duplex formation for the linear strand in solution. This work provides insight into one of the most important and enabling properties of SNAs and will inform the design of materials that rely on the thermodynamics of hybridization onto DNA-functionalized surfaces, including diagnostic probes and therapeutic agents.

  16. Enthalpy and the mechanics of AdS black holes

    International Nuclear Information System (INIS)

    Kastor, David; Traschen, Jennie; Ray, Sourya

    2009-01-01

    We present geometric derivations of the Smarr formula for static AdS black holes and an expanded first law that includes variations in the cosmological constant. These two results are further related by a scaling argument based on Euler's theorem. The key new ingredient in the constructions is a two-form potential for the static Killing field. Surface integrals of the Killing potential determine the coefficient of the variation of Λ in the first law. This coefficient is proportional to a finite, effective volume for the region outside the AdS black hole horizon, which can also be interpreted as minus the volume excluded from a spatial slice by the black hole horizon. This effective volume also contributes to the Smarr formula. Since Λ is naturally thought of as a pressure, the new term in the first law has the form of effective volume times change in pressure that arises in the variation of the enthalpy in classical thermodynamics. This and related arguments suggest that the mass of an AdS black hole should be interpreted as the enthalpy of the spacetime.

  17. Stigma's Effect on Social Interaction and Social Media Activity.

    Science.gov (United States)

    Boudewyns, Vanessa; Himelboim, Itai; Hansen, Derek L; Southwell, Brian G

    2015-01-01

    Stigmatized topics, such as HIV/STD, likely constrain related information sharing in ways that should be apparent in social interactions both on and off the Internet. Specifically, the authors predicted that the more people perceive an issue as stigmatized, the less likely they are to talk about the issue both privately (with sexual partners and peers) and publicly (on Twitter). Study 1 tested the effect of stigma on conversations at the individual level: The authors asked a group of participants (N = 138) about perceived STD-testing stigma, interactions with a sexual partner, and conversations with peers about STD testing. Study 2 assessed whether health conditions, in the aggregate, were less likely to generate social media activity as a function of current stigmatization. Using 259,758 archived Twitter posts mentioning 13 medical conditions, the authors tested whether level of stigma predicted the volume of relevant social media conversation, controlling for each condition's amount of advocacy and Google search popularity from a user's perspective. Findings supported our hypotheses. Individuals who reported perceiving a given health conditions in more stigmatic ways also reported interacting less with others about that topic; Twitter results showed a similar pattern. Results also suggest a more complex story of influence, as funding from the National Institutes of Health (i.e., each conditions amount of advocacy) associated with the examined health conditions also predicted Twitter activity. Overall, these results indicated that stigma had a similar, dampening effect on face-to-face and Twitter interactions. Findings hold theoretical and practical implications, which are discussed.

  18. Stable isotope studies of some low enthalpy geothermal systems in Kenya

    Science.gov (United States)

    Tole, Mwakio P.

    Oxygen and hydrogen isotope compositions of some low enthalpy geothermal systems in Kenya have been determined. Plots on δ 18O versus δD diagrams show that the compositions do not deviate appreciably from local meteoric water values. This would indicate that local meteoric waters are heated at depth and rise to the surface without much interaction with the country rocks. This is interpreted to be the case for the geothermal systems at Majimoto and Narosura, which have salinities of less than 350 ppm TDS and calculated reservoir temperatures of less than 110°C. The geothermal systems at Kapedo and Homa mountain which have high salinities (> 2 000 ppm TDS) and relatively higher calculated reservoir temperatures (> 150° C) are interpreted to have been operating for long periods of time, such that the rocks through which the present day geothermal waters are circulating have attained isotopic equilibrium with local meteoric waters.

  19. Standard formation enthalpies of mononuclear and cluster oxoanions of boron, silicon and phosphorus

    International Nuclear Information System (INIS)

    Glybin, V.P.; Svirko, L.K.

    2000-01-01

    Standard formation enthalpies of boron, silicon and phosphorus are calculated. For calculations thermochemical method in conjunction with potential energy model of oxoanions in approximation of valence-force field of molecules and crystals are used. In the model of valence-force field ion-covalent crystals are considered as population of clusters of molecular type the number of which is equal to number of translation-nonequivalent atoms in the lattice dipped in nonhomogeneous electrostatic field of long-range interactions. For gaseous oxoanions field created by end oxygen atoms or other ones on which negative charge of anions is localized serves as equivalent of nonhomogeneous electrostatic field. In such approach potential energy of oxoanion is equal to sum of energy of electrostatic repulsion of negatively charged atoms and energy of valent element-oxygen bonds in neutral cluster [ru

  20. A molecular dynamics study of ambient and high pressure phases of silica: structure and enthalpy variation with molar volume.

    Science.gov (United States)

    Rajappa, Chitra; Sringeri, S Bhuvaneshwari; Subramanian, Yashonath; Gopalakrishnan, J

    2014-06-28

    Extensive molecular dynamics studies of 13 different silica polymorphs are reported in the isothermal-isobaric ensemble with the Parrinello-Rahman variable shape simulation cell. The van Beest-Kramer-van Santen (BKS) potential is shown to predict lattice parameters for most phases within 2%-3% accuracy, as well as the relative stabilities of different polymorphs in agreement with experiment. Enthalpies of high-density polymorphs - CaCl2-type, α-PbO2-type, and pyrite-type - for which no experimental data are available as yet, are predicted here. Further, the calculated enthalpies exhibit two distinct regimes as a function of molar volume-for low and medium-density polymorphs, it is almost independent of volume, while for high-pressure phases a steep dependence is seen. A detailed analysis indicates that the increased short-range contributions to enthalpy in the high-density phases arise not only from an increased coordination number of silicon but also shorter Si-O bond lengths. Our results indicate that amorphous phases of silica exhibit better optimization of short-range interactions than crystalline phases at the same density while the magnitude of Coulombic contributions is lower in the amorphous phase.

  1. Glass transition memorized by the enthalpy-entropy compensation in the shear thinning of supercooled metallic liquids

    Science.gov (United States)

    Zhang, Meng; Liu, Lin

    2018-06-01

    To unravel the true nature of glass transition, broader insights into glass forming have been gained by examining the stress-driven glassy systems, where strong shear thinning, i.e. a reduced viscosity under increasing shear rate, is encountered. It is argued that arbitrarily small stress-driven shear rates would ‘melt’ the glass and erase any memory of its thermal history. In this work, we report a glass transition memorized by the enthalpy-entropy compensation in strongly shear-thinned supercooled metallic liquids, which coincides with the thermal glass transition in both the transition temperature and the activation Gibbs free energy. Our findings provide distinctive insights into both glass forming and shear thinning, and enrich current knowledge on the ubiquitous enthalpy-entropy compensation empirical law in condensed matter physics.

  2. Vapour pressures and enthalpies of vaporization of a series of the ferrocene derivatives

    International Nuclear Information System (INIS)

    Emel'yanenko, Vladimir N.; Verevkin, Sergey P.; Krol, Olesya V.; Varushchenko, Raisa M.; Chelovskaya, Nelly V.

    2007-01-01

    Vapour pressures of the ferrocene, ferrocene-methanol, benzyl-ferrocene, and benzoyl-ferrocene have been determined by the transpiration method. The molar enthalpies of sublimation Δ cr g H m and of vaporization Δ l g H m have been determined from the temperature dependence of the vapour pressure. The molar enthalpies of fusion of these compounds were measured by d.s.c. The measured data sets of vaporization, sublimation, and fusion enthalpies were checked for internal consistency

  3. Solution enthalpies of alkali metal halides in water and heavy water mixtures with dimethyl sulfoxide

    International Nuclear Information System (INIS)

    Egorov, G.I.

    1994-01-01

    Solution enthalpies of CsF, LiCl, NaI, CsI and some other halides of alkali metals and tetrabutylammonium have been measured by the method of calorimetry. Standard solution enthalpies of all alkali metals (except rubidium) halides in water and heavy water mixtures with dimethylsulfoxide at 298.15 K have been calculated. Isotopic effects in solvation enthalpy of the electrolytes mentioned in aqueous solutions of dimethylsulfoxide have been discussed. 29 refs., 2 figs., 4 tabs

  4. Enthalpy estimation for thermal comfort and energy saving in air conditioning system

    International Nuclear Information System (INIS)

    Chu, C.-M.; Jong, T.-L.

    2008-01-01

    The thermal comfort control of a room must consider not only the thermal comfort level but also energy saving. This paper proposes an enthalpy estimation that is conducive for thermal comfort control and energy saving. The least enthalpy estimator (LEE) combines the concept of human thermal comfort with the theory of enthalpy to predict the load for a suitable setting pair in order to maintain more precisely the thermal comfort level and save energy in the air conditioning system

  5. Interaction of physical activity and interoception in children

    Directory of Open Access Journals (Sweden)

    Eleana eGeorgiou

    2015-04-01

    Full Text Available Background: Physical activity (PA is associated with positive health outcomes, whereas physical inactivity is related to an increased risk for various health issues including obesity and cardiovascular diseases. Previous research indicates that interindividual differences in the perception of bodily processes (interoceptive sensitivity, IS interact with the degree of PA in adults. Whether there is a similar relationship between PA and IS in children has not been investigated yet. Therefore, the aim of this study was to investigate the interaction between IS and PA during physical performance tasks and in everyday situations. Methods: IS was assessed using a heartbeat perception task in a sample of 49 children within the health promotion program Join the Healthy Boat which is implemented in several primary schools in the southwest of Germany. PA was examined using a physical performance task, assessing the distance covered during a standardized 6-minute run. In a subsample of 21 children, everyday PA was measured by a multi-sensor device (Actiheart, CamNtech, Cambridge, UK during five consecutive days with more than 10 hours of daily data collection.Results: Children with higher IS performed better in the physical performance task. Additionally, based on energy expenditure defined as metabolic equivalents, IS was positively correlated with the extent of light PA levels in the morning and afternoon. Conclusions: Our finding reveal that IS interacts with the degree of PA in children supporting the idea that interoception is important for the self-regulation of health-related behavior.

  6. Stellar magnetic activity – Star-Planet Interactions

    Directory of Open Access Journals (Sweden)

    Poppenhaeger, K.

    2015-01-01

    Full Text Available Stellar magnetic activity is an important factor in the formation and evolution of exoplanets. Magnetic phenomena like stellar flares, coronal mass ejections, and high-energy emission affect the exoplanetary atmosphere and its mass loss over time. One major question is whether the magnetic evolution of exoplanet host stars is the same as for stars without planets; tidal and magnetic interactions of a star and its close-in planets may play a role in this. Stellar magnetic activity also shapes our ability to detect exoplanets with different methods in the first place, and therefore we need to understand it properly to derive an accurate estimate of the existing exoplanet population. I will review recent theoretical and observational results, as well as outline some avenues for future progress.

  7. Cyclin D3 interacts with human activating transcription factor 5 and potentiates its transcription activity

    International Nuclear Information System (INIS)

    Liu Wenjin; Sun Maoyun; Jiang Jianhai; Shen Xiaoyun; Sun Qing; Liu Weicheng; Shen Hailian; Gu Jianxin

    2004-01-01

    The Cyclin D3 protein is a member of the D-type cyclins. Besides serving as cell cycle regulators, D-type cyclins have been reported to be able to interact with several transcription factors and modulate their transcriptional activations. Here we report that human activating transcription factor 5 (hATF5) is a new interacting partner of Cyclin D3. The interaction was confirmed by in vivo coimmunoprecipitation and in vitro binding analysis. Neither interaction between Cyclin D1 and hATF5 nor interaction between Cyclin D2 and hATF5 was observed. Confocal microscopy analysis showed that Cyclin D3 could colocalize with hATF5 in the nuclear region. Cyclin D3 could potentiate hATF5 transcriptional activity independently of its Cdk4 partner. But Cyclin D1 and Cyclin D2 had no effect on hATF5 transcriptional activity. These data provide a new clue to understand the new role of Cyclin D3 as a transcriptional regulator

  8. An empirical equation for the enthalpy of vaporization of quantum liquids

    International Nuclear Information System (INIS)

    Kuz, Victor A.; Meyra, Ariel G.; Zarragoicoechea, Guillermo J.

    2004-01-01

    An empirical equation for the enthalpy of vaporization of quantum fluids is presented. Dimensionless analysis is used to define enthalpy of vaporization as a function of temperature with a standard deviation of about 1%. Experimental data represented in these variables show two different behaviours and exhibit different maximum values of the enthalpy of vaporization, one corresponding to fluids with a triple point and the other to fluids having a lambda point. None of the existing empirical equations are able to describe this fact. Also enthalpy of vaporization of helium-3, n-deuterium and n-tritium are estimated

  9. Relationships between fusion, solution, vaporization and sublimation enthalpies of substituted phenols

    International Nuclear Information System (INIS)

    Yagofarov, Mikhail I.; Nagrimanov, Ruslan N.; Solomonov, Boris N.

    2017-01-01

    Highlights: • Method for determination of sublimation and vaporization enthalpies of phenols was developed. • Vaporization enthalpies of 28 phenols at 298 K were calculated. • Sublimation enthalpies of 26 phenols at 298 K were calculated using fusion enthalpies at melting temperatures. • Obtained values are in good agreement with the results of conventional methods. - Abstract: In this work a method for determination of sublimation and vaporization enthalpies of substituted phenols was developed. This method is a modification of solution calorimetry approach. Modification is based on the novel relations, which bind solution, vaporization and sublimation enthalpies at 298.15 K and fusion enthalpy at the melting temperature. According to novel relations the equations for calculating sublimation and vaporization enthalpies at 298.15 K were offered. Calculated values of sublimation and vaporization enthalpies of phenol derivatives containing alkyls, halogens, –OCH 3 , –NO 2 , –COCH 3 , –COOCH 3 groups, and dihydroxybenzenes were compared with literature data (298.15 K) obtained by conventional methods. In most of the cases divergence does not exceed 2–3%.

  10. Interacting CMEs and their associated flare and SEP activities

    Science.gov (United States)

    Shanmugaraju, A.; Prasanna Subramanian, S.

    2014-08-01

    We have analyzed a set of 25 interacting events which are associated with the DH type II bursts. These events are selected from the Coronal Mass Ejections (CMEs) observed during the period 1997-2010 in SOHO/LASCO and DH type IIs observed in Wind/WAVES. Their pre and primary CMEs from nearby active regions are identified using SOHO/LASCO and EIT images and their height-time diagrams. Their interacting time and height are obtained, and their associated activities, such as, flares and Solar Energetic Particles (>10 pfu) are also investigated. Results from the analysis are: primary CMEs are much faster than the pre-CMEs, their X-ray flares are also stronger (X- and M-class) compared to the flares (C- and M-class) of pre-CMEs. Most of the events (22/25) occurred during the period 2000-2006. From the observed width and speed of pre and primary CMEs, it is found that the pre-CMEs are found to be less energetic than the primary CMEs. While the primary CMEs are tracked up to the end of LASCO field of view (30 Rs), most of the pre-CMEs can be tracked up to <26 Rs. The SEP intensity is found to be related with the integrated flux of X-ray flares associated with the primary CMEs for nine events originating from the western region.

  11. Interaction Effects of Happiness and Physical Activity on Smoking Initiation.

    Science.gov (United States)

    Torchyan, Armen A; BinSaeed, Abdulaziz A; Aleid, Yazeed S; Nagshbandi, Ahmed A; Almousa, Fahad; Papikyan, Satenik L; Gosadi, Ibrahim M

    2016-11-01

    Our aim was to assess the potential relationships among happiness, physical activity, and smoking initiation among undergraduate medical students in Saudi Arabia. We performed a cross-sectional study of randomly selected first- to fifth-year undergraduate medical students. Smoking initiation was defined as "ever trying smoking a cigarette, waterpipe, cigar/cigarillo, or other type of tobacco, even one or 2 puffs." The short scale Oxford Happiness Questionnaire was used to assess each student's happiness. Multivariate logistic regression analysis was performed. Of the 406 students surveyed (208 boys, 198 girls), 86 (21.1%) had initiated smoking. We found an interaction between physical activity (PA) and happiness on smoking initiation (p-interaction = .012). Among boys with low levels of PA, lower levels of happiness were associated with a greater likelihood of smoking initiation (OR = 5.8, 95%CI = 1.9 - 17.5). Also, high levels of PA increased the chance of smoking initiation among male students with high levels of happiness (OR = 5.6, 95%CI = 2.1 - 14.5). Our results suggest that young men with low levels of happiness and low levels of PA, as well as high levels of PA and high levels of happiness, may be targeted as a priority population in tobacco control intervention programs.

  12. Two interacting active dimers on a rigid track

    Science.gov (United States)

    Mayett, David; Das, Moumita; Schwarz, J. M.

    Cell migration in morphogenesis and cancer metastasis typically involves an interplay between different cell types. The rules governing such interplay remain largely unknown; however, a recent experiment studying the interaction between neural crest (NC) cells and placodal cells reveals an example of such rules. The study found that NC cells chase the placodal cells by chemotaxis, while placodal cells run away from NC cells when contacted by them. Motivated by this observation, we construct and study a minimal one-dimensional cell-cell model comprised of two cells with each cell represented by two-beads-connected-by-an-active spring. The active spring for each moving cell models the stress fibers with their myosin-driven Contractility (and alpha-actinin extendability), while the friction coefficients of the beads describe the catch/slip bond behavior of the integrins in focal adhesions. We also include a dynamic contact interaction between the two cells to decipher the chase-and-run dynamics observed in the experiment. We then use our model to construct a ''phase diagram'' consisting of chase-and-run behavior, clumping (of the two cells) with repolarization behavior and clumping with no repolarization behavior that can be qualitatively compared to experiments.

  13. Pair Interaction of Catalytical Sphere Dimers in Chemically Active Media

    Directory of Open Access Journals (Sweden)

    Jing-Min Shi

    2018-01-01

    Full Text Available We study the pair dynamics of two self-propelled sphere dimers in the chemically active medium in which a cubic autocatalytic chemical reaction takes place. Concentration gradient around the dimer, created by reactions occurring on the catalytic sphere surface and responsible for the self-propulsion, is greatly influenced by the chemical activities of the environment. Consequently, the pair dynamics of two dimers mediated by the concentration field are affected. In the particle-based mesoscopic simulation, we combine molecular dynamics (MD for potential interactions and reactive multiparticle collision dynamics (RMPC for solvent flow and bulk reactions. Our results indicate three different configurations between a pair of dimers after the collision, i.e., two possible scenarios of bound dimer pairs and one unbound dimer pair. A phase diagram is sketched as a function of the rate coefficients of the environment reactions. Since the pair interactions are the basic elements of larger scale systems, we believe the results may shed light on the understanding of the collective dynamics.

  14. Group additivity values for enthalpies of formation (298 K), entropies (298 K), and molar heat capacities (300 K < T < 1500 K) of gaseous fluorocarbons

    International Nuclear Information System (INIS)

    Van Otterloo, Maren K.; Girshick, Steven L.; Roberts, Jeffrey T.

    2007-01-01

    A group additivity method was developed to estimate standard enthalpies of formation and standard entropies at 298 K of linear radical and closed-shell, gaseous fluorocarbon neutrals containing four or more carbon atoms. The method can also be used to estimate constant pressure molar heat capacities of the same compounds over the temperature range 300 K to 1500 K. Seventeen groups and seven fluorine-fluorine interaction terms were defined from 12 fluorocarbon molecules. Interaction term values from Yamada and Bozzelli [T. Yamada, J.W. Bozzelli, J. Phys. Chem. A 103 (1999) 7373-7379] were utilized. The enthalpy of formation group values were derived from G3MP2 calculations by Bauschlicher and Ricca [C.W. Bauschlicher, A. Ricca, J. Phys. Chem. A 104 (2000) 4581-4585]. Standard entropy and molar heat capacity group values were estimated from ab initio geometry optimization and frequency calculations at the Hartree-Fock level using the 6-31G(d) basis set. Enthalpies of formation for larger fluorocarbons estimated from the group additivity method compare well to enthalpies of formation found in the literature

  15. Enthalpy of formation of vanadates of iron, chromium, and aluminum

    Energy Technology Data Exchange (ETDEWEB)

    Kesler, Y.A.; Cheshnitskii, S.M.; Fotiev, A.A.; Tret' yakov, Y.D.

    1985-09-01

    The study of vanadates of iron, aluminum and chromium is of importance for the analysis of the functioning of catalysts of organic synthesis reactions and for the study of vanadium corrosion of structural materials. Of principal interest, however, are the processes in the treatment of vanadium-containing metallurgical slags and waste from thermal power plants, in which these compounds play a major role. At the same time, the thermochemical properties of these substances, which are necessary for creating the physicochemical foundations of industrially important processes, have not been investigated sufficiently. The authors therefore undertake here a study of the compounds FeVO/sub 4/, AIVO/sub 4/, CrVO/sub 4/ and FeCr(VO/sub 4/)/sub 2/, to determine their enthalpies of formation.

  16. Energy and enthalpy distribution functions for a few physical systems.

    Science.gov (United States)

    Wu, K L; Wei, J H; Lai, S K; Okabe, Y

    2007-08-02

    The present work is devoted to extracting the energy or enthalpy distribution function of a physical system from the moments of the distribution using the maximum entropy method. This distribution theory has the salient traits that it utilizes only the experimental thermodynamic data. The calculated distribution functions provide invaluable insight into the state or phase behavior of the physical systems under study. As concrete evidence, we demonstrate the elegance of the distribution theory by studying first a test case of a two-dimensional six-state Potts model for which simulation results are available for comparison, then the biphasic behavior of the binary alloy Na-K whose excess heat capacity, experimentally observed to fall in a narrow temperature range, has yet to be clarified theoretically, and finally, the thermally induced state behavior of a collection of 16 proteins.

  17. Characteristics of low-enthalpy geothermal applications in Greece

    International Nuclear Information System (INIS)

    Andritsos, N.; Dalabakis, P.; Karydakis, G.; Kolios, N.; Fytikas, M.

    2011-01-01

    The paper offers a brief overview of the current direct geothermal uses in Greece and discusses their characteristics, with emphasis to the economical and technical problems encountered. Greece holds a prominent place in Europe regarding the existence of promising geothermal resources (both high and low-enthalpy), which can be economically exploited. Currently, no geothermal electricity is produced in Greece. The installed capacity of direct uses at the end of 2009 is estimated at about 155 MW t , exhibiting an increase of more than 100% compared to the figures reported at the World Geothermal Congress 2005. The main uses, in decreasing share, are geothermal heat pumps, swimming and balneology, greenhouse heating and soil warming. Earth-coupled and groundwater (or seawater) heat pumps have shown a drastic expansion during the past 2-3 years, mainly due to high oil prices two years ago and easing of the license requirements for drilling shallow wells. (author)

  18. Changes of enthalpy slope in subcooled flow boiling

    Energy Technology Data Exchange (ETDEWEB)

    Collado, Francisco J.; Monne, Carlos [Universidad de Zaragoza-CPS, Departamento de Ingenieria Mecanica-Motores Termicos, Zaragoza (Spain); Pascau, Antonio [Universidad de Zaragoza-CPS, Departamento de Ciencia de los Materiales y Fluidos-Mecanica de Fluidos, Zaragoza (Spain)

    2006-03-01

    Void fraction data in subcooled flow boiling of water at low pressure measured by General Electric in the 1960s are analyzed following the classical model of Griffith et al. (in Proceedings of ASME-AIChE heat transfer conference, 58-HT-19, 1958). In addition, a new proposal for analyzing one-dimensional steady flow boiling is used. This is based on the physical fact that if the two phases have different velocities, they cannot cover the same distance - the control volume length - in the same time. So a slight modification of the heat balance is suggested, i.e., the explicit inclusion of the vapor-liquid velocity ratio or slip ratio as scaling time factor between the phases, which is successfully checked against the data. Finally, the prediction of void fraction using correlations of the net rate of change of vapor enthalpy in the fully developed regime of subcooled flow boiling is explored. (orig.)

  19. Temperature-dependent enthalpy of oxygenation in Antarctic fish hemoglobins

    DEFF Research Database (Denmark)

    Fago, A.; Wells, R.M.G.; Weber, Roy E.

    1997-01-01

    The effect of temperature on the oxygen-binding properties of the hemoglobins of three cold-adapted Antarctic fish species, Dissostichus mawsoni, Pagothenia borchgrevinki and Trematomus, sp., has been investigated under different pH values and buffer conditions. A clear non linear van't Hoff plot...... (logP(50) vs 1/T) of D. mawsoni hemoglobin indicates that the enthalpy of oxygenation (slope of the plot) is temperature dependent and that at high temperatures oxygen-binding becomes less exothermic. Nearly linear relationships were found in the hemoglobins of the other two species. The data were...... oxygen binding. The degree of the temperature dependence of the heat of oxygenation observed in these hemoglobins seems to reflect the differences in their allosteric effects rather than a specific molecular adaptation to low temperatures. Moreover, this study indicates that the disagreement between...

  20. Standard molar enthalpies of formation of hydroxy-, chlor-, and bromapatite

    Energy Technology Data Exchange (ETDEWEB)

    Cruz, Fernando J.A.L. [Centro de Quimica Estrutural, Complexo Interdisciplinar, Instituto Superior Tecnico 1049-001 Lisbon (Portugal); Minas da Piedade, Manuel E. [Departamento de Quimica e Bioquimica, Faculdade de Ciencias, Universidade de Lisboa, 1749-016 Lisbon (Portugal); Calado, Jorge C.G. [Centro de Quimica Estrutural, Complexo Interdisciplinar, Instituto Superior Tecnico 1049-001 Lisbon (Portugal)]. E-mail: jcalado@ist.utl.pt

    2005-10-15

    The standard (p{sup 0} =0.1MPa) molar enthalpies of formation in the crystalline state of hydroxyapatite, chlorapatite and a preliminary value for bromapatite, at T=298.15K, were determined by reaction-solution calorimetry as: {delta}{sub f}H{sub m}{sup 0} [Ca{sub 10}(PO{sub 4}){sub 6}(OH){sub 2},cr]=-(13399+/-11)kJ.mol{sup -1},{delta}{sub f}H{sub m}{sup 0} [Ca{sub 10}(PO{sub 4}){sub 6}Cl{sub 2},cr]=-(13231+/-82)kJ.mol{sup -1},and{delta}{sub f}H{sub m}{sup 0} [Ca{sub 10}(PO{sub 4}){sub 6}Br{sub 2},cr]=-(13063+/-81)kJ.mol{sup -1}. A critical assessment of these results and of previously published data is made. Finally, the standard molar enthalpy of formation of iodapatite is estimated as {delta}{sub f}H{sub m}{sup 0} [Ca{sub 10}(PO{sub 4}){sub 6}I{sub 2},cr]=-12949kJ.mol{sup -1}, from a linear correlation of {delta}{sub f}H{sub m}{sup 0} [Ca{sub 10}(PO{sub 4}){sub 6}X{sub 2},cr] (X=OH, F, Cl, Br) against the corresponding {delta}{sub f}H{sub m}{sup 0} [CaX{sub 2},cr].

  1. Phase Transition Enthalpy Measurements of Organic and Organometallic Compounds and Ionic Liquids. Sublimation, Vaporization, and Fusion Enthalpies from 1880 to 2015. Part 2. C11-C192

    Science.gov (United States)

    Acree, William; Chickos, James S.

    2017-03-01

    The second part of this compendium concludes with a collection of phase change enthalpies of organic molecules inclusive of C11-C192 reported over the period 1880-2015. Also included are phase change enthalpies including fusion, vaporization, and sublimation enthalpies for organometallic, ionic liquids, and a few inorganic compounds. Paper I of this compendium, published separately, includes organic compounds from C1 to C10 and describes a group additivity method for evaluating solid, liquid, and gas phase heat capacities as well as temperature adjustments of phase changes. Paper II of this compendium also includes an updated version of a group additivity method for evaluating total phase change entropies which together with the fusion temperature can be useful in estimating total phase change enthalpies. Other uses include application in identifying potential substances that either form liquid or plastic crystals or exhibit additional phase changes such as undetected solid-solid transitions or behave anisotropically in the liquid state.

  2. Phase Transition Enthalpy Measurements of Organic and Organometallic Compounds. Sublimation, Vaporization and Fusion Enthalpies From 1880 to 2015. Part 1. C1 - C10

    Science.gov (United States)

    Acree, William; Chickos, James S.

    2016-09-01

    A compendium of phase change enthalpies published in 2010 is updated to include the period 1880-2015. Phase change enthalpies including fusion, vaporization, and sublimation enthalpies are included for organic, organometallic, and a few inorganic compounds. Part 1 of this compendium includes organic compounds from C1 to C10. Part 2 of this compendium, to be published separately, will include organic and organometallic compounds from C11 to C192. Sufficient data are presently available to permit thermodynamic cycles to be constructed as an independent means of evaluating the reliability of the data. Temperature adjustments of phase change enthalpies from the temperature of measurement to the standard reference temperature, T = 298.15 K, and a protocol for doing so are briefly discussed.

  3. The thermochemistry of 2,4-pentanedione revisited: observance of a nonzero enthalpy of mixing between tautomers and its effects on enthalpies of formation.

    Science.gov (United States)

    Temprado, Manuel; Roux, Maria Victoria; Umnahanant, Patamaporn; Zhao, Hui; Chickos, James S

    2005-06-30

    The enthalpies of formation of pure liquid and gas-phase (Z)-4-hydroxy-3-penten-2-one and 2,4-pentanedione are examined in the light of some more recent NMR studies on the enthalpy differences between gas-phase enthalpies of the two tautomers. Correlation gas chromatography experiments are used to evaluate the vaporization enthalpies of the pure tautomers. Values of (51.2 +/- 2.2) and (50.8 +/- 0.6) kJ.mol(-1) are measured for pure 2,4-pentanedione and (Z)-4-hydroxy-3-penten-2-one, respectively. The value of (50.8 +/- 0.6) kJ.mol(-1) can be contrasted to a value of (43.2 +/- 0.2) kJ.mol(-1) calculated for pure (Z)-4-hydroxy-3-penten-2-one when the vaporization enthalpy is measured in a mixture of tautomers. The difference is attributed to an endothermic enthalpy of mixing that destabilizes the mixture relative to the pure components. Calculation of new enthalpies of formation for (Z)-4-hydroxy-3-penten-2-one and 2,4-pentanedione in both the gas, Delta(f)H degrees (m)(g) = (-378.2 +/- 1.2) and (-358.9 +/- 2.5) kJ.mol(-1), respectively, and liquid phases, Delta(f)H degrees (m)(l) = (-429.0 +/- 1.0) and (-410.1 +/- 1.2) kJ.mol(-1), respectively, results in enthalpy differences between the two tautomers both in the liquid and gas phases that are identical within experimental error, and in excellent agreement with recent gas-phase NMR studies.

  4. Vacancy formation enthalpies in bcc and fcc FeCo by positron annihilation

    International Nuclear Information System (INIS)

    Jackman, J.A.; Kim, S.M.; Buyers, W.J.L.

    1982-01-01

    A long slit angular correlation apparatus was used to measure the peak coincidence count rate in stoichiometric FeCo from 290 K to 1510 K. The count rate did not change significantly at the order-disorder phase transition (1008 K), but decreased sharply by 3.2% at the bcc-fcc phase transition at 1258 K. The threshold temperatures for the trapping of positrons in vacancies are measured to be 1125 K for the bcc phase and 1260 K for the fcc phase. The vacancy formation enthalpies in the bcc and fcc phases are determined to be 1.45 +- 0.05 eV and 1.63 +- 0.05 eV. The activation energies for self-diffusion have been estimated from the threshold temperatures, and are found to be 2.45 eV and 2.74 eV for the bcc and fcc phases respectively. (Auth.)

  5. Interaction of media, sexual activity and academic achievement in adolescents.

    Science.gov (United States)

    Shashi Kumar, R; Das, R C; Prabhu, H R A; Bhat, P S; Prakash, Jyoti; Seema, P; Basannar, D R

    2013-04-01

    Adolescence is a period when the individual is vulnerable and exposure to sexually implicit/explicit programs on television and internet can influence their sexual behaviour and make them more permissive towards premarital sex, which is known to influence their academic performance. This can be modified by parental discussion on these matters with their children. There have been only few studies from India that have explored such issues therefore this study aimed to explore the impact of television, internet and parental discussion on sexual activity and academic performance. This study was conducted in two co-education schools using a self reporting questionnaire administered to students of class IX-XII. This study evaluated the relation of academic performance, exposure to media such as television & internet to sexual activity & academic performance of the students and the role of parental discussion on these. The study sample size was 586. There is no significant association between the number of hours of watching television per day and academic performance as measured by marks in examinations. Significant positive association was found among boys between sexual contact and average score in academics & unsupervised use of internet. In both genders a significant positive association was found between those watching English serials, movies and increased chances of indulging in sexual activity while a negative relation with those watching Cartoons. There is no significant difference in occurrence of sexual contact in those who discussed sexual matters with parents and those who did not. This being first of it's kind of study from India and a cross sectional study, further prospective and detailed studies are warranted to delineate the interaction of media, parental discussion, academic performance and sexual activity.

  6. ON MAGNETIC ACTIVITY BAND OVERLAP, INTERACTION, AND THE FORMATION OF COMPLEX SOLAR ACTIVE REGIONS

    Energy Technology Data Exchange (ETDEWEB)

    McIntosh, Scott W. [High Altitude Observatory, National Center for Atmospheric Research, P.O. Box 3000, Boulder, CO 80307 (United States); Leamon, Robert J., E-mail: mscott@hao.ucar.edu [Department of Physics, Montana State University, Bozeman, MT 59717 (United States)

    2014-11-20

    Recent work has revealed a phenomenological picture of the how the ∼11 yr sunspot cycle of the Sun arises. The production and destruction of sunspots is a consequence of the latitudinal-temporal overlap and interaction of the toroidal magnetic flux systems that belong to the 22 yr magnetic activity cycle and are rooted deep in the Sun's convective interior. We present a conceptually simple extension of this work, presenting a hypothesis on how complex active regions can form as a direct consequence of the intra- and extra-hemispheric interaction taking place in the solar interior. Furthermore, during specific portions of the sunspot cycle, we anticipate that those complex active regions may be particularly susceptible to profoundly catastrophic breakdown, producing flares and coronal mass ejections of the most severe magnitude.

  7. Effect of Calcium chloride and Cadmium chloride on the enthalpy of ...

    African Journals Online (AJOL)

    This paper presents the effect of two dissolved inorganic salts, CaCl2 and CdCl2 on the enthalpy of mixing of the binary 1,4 dioxane + water system has been investigated at 303.15 K in an isothermal displacement calorimeter with vapour space. A significantly increasing trend in the endothermic excess enthalpy values for ...

  8. Excess Enthalpies of Mixing of Binary Mixtures of NaCl, KCl, NaBr ...

    African Journals Online (AJOL)

    NJD

    2004-07-01

    Jul 1, 2004 ... NaBr and KBr in Mixed Ternary Solvent Systems at 298.15 K. Bal Raj Deshwala* ... industrial waters and their thermodynamic properties are of practical interest for .... The enthalpy of mixing (∆Hm) is the difference between the excess enthalpy of the ..... tural (categorized by softness, open- ness, and ...

  9. Standard molar enthalpies of formation and of sublimation of the terphenyl isomers

    International Nuclear Information System (INIS)

    Ribeiro da Silva, Manuel A.V.; Santos, Luis M.N.B.F.; Lima, Luis M. Spencer S.

    2008-01-01

    The standard (p 0 = 0.1 MPa) molar enthalpies of formation in the crystalline phases of ortho, meta and para-terphenyl isomers, at T = 298.15 K, were derived from the standard molar energies of combustion, measured by mini-bomb combustion calorimetry. The Knudsen mass-loss effusion technique was used to measure the dependence of the vapour pressure of the crystals with the temperature, thus deriving their standard molar enthalpies of sublimation by means of the Clausius-Clapeyron equation. Combining the standard molar enthalpies of formation and sublimation of the crystalline terphenyls, the standard molar enthalpies of formation in the gaseous state, at T = 298.15 K, were derived for the three isomers. Results are provided in a table. The results show small but detectable isomerization enthalpies between the terphenyls, indicating the following relative enthalpic stabilities: m- > p- ∼ o-terphenyl

  10. Integral enthalpy of mixing of the liquid ternary Au-Cu-Sn system

    International Nuclear Information System (INIS)

    Knott, S.; Li, Z.; Mikula, A.

    2008-01-01

    The integral enthalpy of mixing of the ternary Au-Cu-Sn has been determined with a Calvet type calorimeter at 6 different cross sections at 1273 K. The substitutional solution model of Redlich-Kister-Muggianu was used for a least square fit of the experimental data in order to get an analytical expression for the integral enthalpy of mixing. The ternary extrapolation models of Kohler, Muggianu and Toop were used to calculate the integral enthalpy of mixing and to compare measured and extrapolated values. Additional calculations of the integral enthalpy of mixing using the Chou model have been performed. With the calculated data, the iso-enthalpy lines have been determined using the Redlich-Kister-Muggianu model. A comparison of the data has been made

  11. Determination of vaporization enthalpies of polychlorinated biphenyls by correlation gas chromatography.

    Science.gov (United States)

    Puri, S; Chickos, J S; Welsh, W J

    2001-04-01

    The vaporization enthalpies of 16 polychlorinated biphenyls have been determined by correlation gas chromatography. This study was prompted by the realization that the vaporization enthalpy of the standard compounds used in previous studies, octadecane and eicosane, were values measured at 340 and 362 K, respectively, rather than at 298 K. Adjustment to 298 K amounts to a 7-8 kJ/mol increment in the values. With the inclusion of this adjustment, vaporization enthalpies evaluated by correlation gas chromatography are in good agreement with the values determined previously in the literature. The present results are based on the vaporization enthalpies of several standards whose values are well established in the literature. The standards include a variety of n-alkanes and various chlorinated hydrocarbons. The vaporization enthalpies of PCBs increased with the number of chlorine atoms and were found to be larger for meta- and para-substituted polychlorinated biphenyls.

  12. Excess molar enthalpies for binary mixtures of different amines with water

    International Nuclear Information System (INIS)

    Zhang, Ruilei; Chen, Jian; Mi, Jianguo

    2015-01-01

    Highlights: • Isothermal excess molar enthalpies for binary mixtures of different amines with water. • The Redlich–Kister equation and the NRTL model was used to fit the experimental data. • The excess molar enthalpies were discussed with different structures of amines. - Abstract: The isothermal excess molar enthalpies for binary mixtures of different amines with water were measured with a C-80 Setaram calorimeter. The experimental results indicate that the excess molar enthalpy is related to the molecular structure. The experimental excess molar enthalpies were satisfactorily fitted with the Redlich–Kister equation. They were also used to test the suitability of the NRTL model, and the deviations are a little larger than the R–K equation

  13. The molar enthalpies of solution and vapour pressures of saturated aqueous solutions of some cesium salts

    International Nuclear Information System (INIS)

    Apelblat, Alexander; Korin, Eli

    2006-01-01

    Vapour pressures of water over saturated solutions of cesium chloride, cesium bromide, cesium nitrate, cesium sulfate, cesium formate, and cesium oxalate were determined as a function of temperature. These vapour pressures were used to evaluate the water activities, osmotic coefficients and molar enthalpies of vapourization. Molar enthalpies of solution of cesium chloride, Δ sol H m (T = 295.73 K; m = 0.0622 mol . kg -1 ) = (17.83 ± 0.50) kJ . mol -1 ; cesium bromide, Δ sol H m (T = 293.99 K; m = 0.0238 mol . kg -1 ) = (26.91 ± 0.59) kJ . mol -1 ; cesium nitrate, Δ sol H m (T = 294.68 K; m = 0.0258 mol . kg -1 ) = (37.1 ± 2.3) kJ . mol -1 ; cesium sulfate, Δ sol H m (T = 296.43 K; m = 0.0284 mol . kg -1 ) (16.94 ± 0.43) kJ . mol -1 ; cesium formate, Δ sol H m (T = 295.64 K; m = 0.0283 mol . kg -1 ) = (11.10 ± 0.26) kJ . mol -1 and Δ sol H m (T = 292.64 K; m = 0.0577 mol . kg -1 ) = (11.56 ± 0.56) kJ . mol -1 ; and cesium oxalate, Δ sol H m (T = 291.34 K; m = 0.0143 mol . kg -1 ) = (22.07 ± 0.16) kJ . mol -1 were determined calorimetrically. The purity of the chemicals was generally greater than 0.99 mass fraction, except for HCOOCs and (COOCs) 2 where purities were approximately 0.95 and 0.97 mass fraction, respectively. The uncertainties are one standard deviations

  14. Determination of the free enthalpies of formation of borosilicate glasses

    International Nuclear Information System (INIS)

    Linard, Y.

    2000-01-01

    This work contributes to the study of the thermochemical properties of nuclear waste glasses. Results are used to discuss mechanisms and parameters integrated in alteration models of conditioning materials. Glass is a disordered material defined thermodynamically as a non-equilibrium state. Taking into account one order parameter to characterise its configurational state, the metastable equilibrium for the glass was considered and the main thermochemical properties were determined. Calorimetric techniques were used to measure heat capacities and formation enthalpies of borosilicate glasses (from 3 to 8 constitutive oxides). Formation Entropies were measured too, using the entropy theory of relaxation processes proposed by Adam and Gibbs (1965). The configurational entropy contribution were determined from viscosity measurements. This set of data has allowed the calculation of Gibb's free energies of dissolution of glasses in pure water. By comparison with leaching experiments, it has been demonstrated that the decreasing of the dissolution rate at high reaction progress cannot be associated to the approach of an equilibrium between the sound glass and the aqueous solution. The composition changes of the reaction area at the glass surface need to be considered too. To achieve a complete description of the thermodynamic stability, the equilibrium between hydrated de-alkalinized glass and/or the gel layer with the aqueous solution should also be evaluated. (author)

  15. Estimating enthalpy of vaporization from vapor pressure using Trouton's rule.

    Science.gov (United States)

    MacLeod, Matthew; Scheringer, Martin; Hungerbühler, Konrad

    2007-04-15

    The enthalpy of vaporization of liquids and subcooled liquids at 298 K (delta H(VAP)) is an important parameter in environmental fate assessments that consider spatial and temporal variability in environmental conditions. It has been shown that delta H(VAP)P for non-hydrogen-bonding substances can be estimated from vapor pressure at 298 K (P(L)) using an empirically derived linear relationship. Here, we demonstrate that the relationship between delta H(VAP)and PL is consistent with Trouton's rule and the ClausiusClapeyron equation under the assumption that delta H(VAP) is linearly dependent on temperature between 298 K and the boiling point temperature. Our interpretation based on Trouton's rule substantiates the empirical relationship between delta H(VAP) degree and P(L) degrees for non-hydrogen-bonding chemicals with subcooled liquid vapor pressures ranging over 15 orders of magnitude. We apply the relationship between delta H(VAP) degrees and P(L) degrees to evaluate data reported in literature reviews for several important classes of semivolatile environmental contaminants, including polycyclic aromatic hydrocarbons, chlorobenzenes, polychlorinated biphenyls and polychlorinated dibenzo-dioxins and -furans and illustrate the temperature dependence of results from a multimedia model presented as a partitioning map. The uncertainty associated with estimating delta H(VAP)degrees from P(L) degrees using this relationship is acceptable for most environmental fate modeling of non-hydrogen-bonding semivolatile organic chemicals.

  16. Accurate prediction of the enthalpies of formation for xanthophylls.

    Science.gov (United States)

    Lii, Jenn-Huei; Liao, Fu-Xing; Hu, Ching-Han

    2011-11-30

    This study investigates the applications of computational approaches in the prediction of enthalpies of formation (ΔH(f)) for C-, H-, and O-containing compounds. Molecular mechanics (MM4) molecular mechanics method, density functional theory (DFT) combined with the atomic equivalent (AE) and group equivalent (GE) schemes, and DFT-based correlation corrected atomization (CCAZ) were used. We emphasized on the application to xanthophylls, C-, H-, and O-containing carotenoids which consist of ∼ 100 atoms and extended π-delocaization systems. Within the training set, MM4 predictions are more accurate than those obtained using AE and GE; however a systematic underestimation was observed in the extended systems. ΔH(f) for the training set molecules predicted by CCAZ combined with DFT are in very good agreement with the G3 results. The average absolute deviations (AADs) of CCAZ combined with B3LYP and MPWB1K are 0.38 and 0.53 kcal/mol compared with the G3 data, and are 0.74 and 0.69 kcal/mol compared with the available experimental data, respectively. Consistency of the CCAZ approach for the selected xanthophylls is revealed by the AAD of 2.68 kcal/mol between B3LYP-CCAZ and MPWB1K-CCAZ. Copyright © 2011 Wiley Periodicals, Inc.

  17. Hydrodynamic interaction induced spontaneous rotation of coupled active filaments.

    Science.gov (United States)

    Jiang, Huijun; Hou, Zhonghuai

    2014-12-14

    We investigate the coupled dynamics of active filaments with long range hydrodynamic interactions (HI). Remarkably, we find that filaments can rotate spontaneously under the same conditions in which a single filament alone can only move in translation. Detailed analysis reveals that the emergence of coupled rotation originates from an asymmetric flow field associated with HI which breaks the symmetry of translational motion when filaments approach. The breaking is then further stabilized by HI to form self-sustained coupled rotation. Intensive simulations show that coupled rotation forms easily when one filament tends to collide with the front-half of the other. For head-to-tail approaching, we observe another interesting HI-induced coupled motion, where filaments move together in the form of one following the other. Moreover, the radius of coupled rotation increases exponentially as the rigidity of the filament increases, which suggests that HI are also important for the alignment of rigid-rod-like filaments which has been assumed to be solely a consequence of direct collisions.

  18. New experimental heat capacity and enthalpy of formation of lithium cobalt oxide

    International Nuclear Information System (INIS)

    Gotcu-Freis, Petronela; Cupid, Damian M.; Rohde, Magnus; Seifert, Hans J.

    2015-01-01

    Highlights: • LiCoO 2 heat capacity was measured in the temperature range (160 to 953) K using DSC. • Continuous/discontinuous methods were applied on different types of calorimeters. • Enthalpy increment of LiCoO 2 was determined using drop calorimetry at T = 974 K. • Enthalpies of formation were evaluated from oxide melt drop solution calorimetry. - Abstract: The heat capacity of LiCoO 2 (O3-phase), constituent material in cathodes for lithium-ion batteries, was measured using two differential scanning calorimeters over the temperature range from (160 to 953) K (continuous method). As an alternative, the discontinuous method was employed over the temperature range from (493 to 693) K using a third calorimeter. Based on the results obtained, the enthalpy increment of LiCoO 2 was derived from T = 298.15 K up to 974.15 K. Very good agreement was obtained between the derived enthalpy increment and our independent measurements of enthalpy increment using transposed temperature drop calorimetry at 974.15 K. In addition, values of the enthalpy of formation of LiCoO 2 from the constituent oxides and elements were assessed based on measurements of enthalpy of dissolution using high temperature oxide melt drop solution calorimetry. The high temperature values obtained by these measurements are key input data in safety analysis and optimisation of the battery management systems which accounts for possible thermal runaway events

  19. Enthalpies of formation of dihydroxybenzenes revisited: Combining experimental and high-level ab initio data

    International Nuclear Information System (INIS)

    Gonçalves, Elsa M.; Agapito, Filipe; Almeida, Tânia S.; Martinho Simões, José A.

    2014-01-01

    Highlights: • Thermochemistry of hydroxyphenols probed by experimental and theoretical methods. • A new paradigm for obtaining enthalpies of formation of crystalline compounds. • High-level ab initio results for the thermochemistry of gas-phase hydroxyphenols. • Sublimation enthalpies of hydroxyphenols determined by Calvet microcalorimetry. - Abstract: Accurate values of standard molar enthalpies of formation in condensed phases can be obtained by combining high-level quantum chemistry calculations of gas-phase enthalpies of formation with experimentally determined enthalpies of sublimation or vapourization. The procedure is illustrated for catechol, resorcinol, and hydroquinone. Using W1-F12, the gas-phase enthalpies of formation of these compounds at T = 298.15 K were computed as (−270.6, −269.4, and −261.0) kJ · mol −1 , respectively, with an uncertainty of ∼0.4 kJ · mol −1 . Using well characterised solid samples, the enthalpies of sublimation were determined with a Calvet microcalorimeter, leading to the following values at T = 298.15 K: (88.3 ± 0.3) kJ · mol −1 , (99.7 ± 0.4) kJ · mol −1 , and (102.0 ± 0.9) kJ · mol −1 , respectively. It is shown that these results are consistent with the crystalline structures of the compounds

  20. Enthalpy of vaporization and vapor pressure of whiskey lactone and menthalactone by correlation gas chromatography

    International Nuclear Information System (INIS)

    Simmons, Daniel; Chickos, James

    2017-01-01

    Highlights: • The vapor pressure and vaporization enthalpies of cis and trans-whiskey lactone have been evaluated. • Enthalpies of vaporization and vapor pressures of (+)-isomintlactone and (−)-mintlactone were also evaluated. • The sublimation enthalpy and corresponding vapor pressure of (+) -isomintlactone at T = 298.15 K is estimated. - Abstract: Enthalpies of vaporization at T = 298.15 K of cis and trans-whiskey lactone have been evaluated by correlation gas chromatography to be (68.4 ± 1.7) kJ·mol −1 and (67.5 ± 1.7) kJ·mol −1 , respectively. The enthalpies of vaporization of isomintlactone and mintlactone also evaluated by correlation gas chromatography have been found to have vaporization enthalpies of (74.2 ± 1.8) kJ·mol −1 and (73.2 ± 1.8) kJ·mol −1 respectively. The vapor pressures for cis and trans-whiskey lactone at T = 298.15 K have been evaluated as (1.5 ± 0.09) Pa and (2.0 ± 0.1) Pa using vapor pressures of a series of lactones as standards. Vapor pressures for isomintlactone and mintlactone were evaluated as (0.26 ± 0.012) Pa and (0.33 ± 0.02) Pa, respectively. Fusion and sublimation enthalpies for (+)-isomintlactone as well as the vapor pressure of the solid have been estimated.

  1. Ionic liquids: differential scanning calorimetry as a new indirect method for determination of vaporization enthalpies.

    Science.gov (United States)

    Verevkin, Sergey P; Emel'yanenko, Vladimir N; Zaitsau, Dzmitry H; Ralys, Ricardas V; Schick, Christoph

    2012-04-12

    Differential scanning calorimetry (DSC) has been used to measure enthalpies of synthesis reactions of the 1-alkyl-3-methylimidazolium bromide [C(n)mim][Br] ionic liquids from 1-methylimidazole and n-alkyl bromides (with n = 4, 5, 6, 7, and 8). The optimal experimental conditions have been elaborated. Enthalpies of formation of these ionic liquids in the liquid state have been determined using the DSC results according to the Hess Law. The ideal-gas enthalpies of formation of [C(n)mim][Br] were calculated using the methods of quantum chemistry. They were used together with the DSC results to derive indirectly the enthalpies of vaporization of the ionic liquids under study. In order to validate the indirect determination, the experimental vaporization enthalpy of [C(4)mim][Br] was measured by using a quartz crystal microbalance (QCM). The combination of reaction enthalpy measurements by DSC with modern high-level first-principles calculations opens valuable indirect thermochemical options to obtain values of vaporization enthalpies of ionic liquids.

  2. Accounting for apparent deviations between calorimetric and van't Hoff enthalpies.

    Science.gov (United States)

    Kantonen, Samuel A; Henriksen, Niel M; Gilson, Michael K

    2018-03-01

    In theory, binding enthalpies directly obtained from calorimetry (such as ITC) and the temperature dependence of the binding free energy (van't Hoff method) should agree. However, previous studies have often found them to be discrepant. Experimental binding enthalpies (both calorimetric and van't Hoff) are obtained for two host-guest pairs using ITC, and the discrepancy between the two enthalpies is examined. Modeling of artificial ITC data is also used to examine how different sources of error propagate to both types of binding enthalpies. For the host-guest pairs examined here, good agreement, to within about 0.4kcal/mol, is obtained between the two enthalpies. Additionally, using artificial data, we find that different sources of error propagate to either enthalpy uniquely, with concentration error and heat error propagating primarily to calorimetric and van't Hoff enthalpies, respectively. With modern calorimeters, good agreement between van't Hoff and calorimetric enthalpies should be achievable, barring issues due to non-ideality or unanticipated measurement pathologies. Indeed, disagreement between the two can serve as a flag for error-prone datasets. A review of the underlying theory supports the expectation that these two quantities should be in agreement. We address and arguably resolve long-standing questions regarding the relationship between calorimetric and van't Hoff enthalpies. In addition, we show that comparison of these two quantities can be used as an internal consistency check of a calorimetry study. Copyright © 2017 Elsevier B.V. All rights reserved.

  3. Gas phase enthalpies of formation of nitrobenzamides using combustion calorimetry and thermal analysis

    International Nuclear Information System (INIS)

    Ximello, Arturo; Flores, Henoc; Rojas, Aarón; Adriana Camarillo, E.; Patricia Amador, M.

    2014-01-01

    Graphical abstract: - Highlights: • Formation enthalpies of the nitrobenzamides were derived from combustion calorimetry. • Enthalpies of vaporisation and sublimation were calculated by thermogravimetry. • From gas phase enthalpies of formation the stability of the isomers is studied. • Stability of isomers is not driven by a steric hindrance between functional groups. - Abstract: The standard molar energies of combustion of 2-nitrobenzamide, 3-nitrobenzamide and 4-nitrobenzamide were determined with an isoperibolic, static-bomb, combustion calorimeter. From the combustion results, the standard molar enthalpies of combustion and formation for these compounds in the condensed phase at T = 298.15 K were derived. Subsequently, to determine the enthalpies of sublimation, the vapour pressure data as a function of the temperature for the compounds under investigation were estimated using thermogravimetry by applying Langmuir’s equation, and the enthalpies of vaporisation were derived. Standard enthalpies of fusion were measured by differential scanning calorimetry then added to those of vaporisation to obtain reliable results for the enthalpy of sublimation. From the combustion and sublimation data, the gas phase enthalpies of formation were determined to be (−138.9 ± 3.5) kJ · mol −1 , (−122.9 ± 2.9) kJ · mol −1 and (−108.5 ± 3.7) kJ · mol −1 for the ortho, meta and para isomers of nitrobenzamide, respectively. The meaning of these results with regard to the enthalpic stability of these molecular structures is discussed herein

  4. Extension of the segment-based Wilson and NRTL models for correlation of excess molar enthalpies of polymer solutions

    International Nuclear Information System (INIS)

    Sadeghi, Rahmat

    2005-01-01

    The polymer Wilson model and the polymer NRTL model have been extended for the representation of the excess enthalpy of multicomponent polymer solutions. Applicability of obtained equations in the correlation of the excess enthalpies of polymer solutions has been examined. It is found that the both models are suitable models in representing the published excess enthalpy data for the tested polymer solutions

  5. Mitogen-activated protein kinases interacting kinases are autoinhibited by a reprogrammed activation segment.

    Science.gov (United States)

    Jauch, Ralf; Cho, Min-Kyu; Jäkel, Stefan; Netter, Catharina; Schreiter, Kay; Aicher, Babette; Zweckstetter, Markus; Jäckle, Herbert; Wahl, Markus C

    2006-09-06

    Autoinhibition is a recurring mode of protein kinase regulation and can be based on diverse molecular mechanisms. Here, we show by crystal structure analysis, nuclear magnetic resonance (NMR)-based nucleotide affinity studies and rational mutagenesis that nonphosphorylated mitogen-activated protein (MAP) kinases interacting kinase (Mnk) 1 is autoinhibited by conversion of the activation segment into an autoinhibitory module. In a Mnk1 crystal structure, the activation segment is repositioned via a Mnk-specific sequence insertion at the N-terminal lobe with the following consequences: (i) the peptide substrate binding site is deconstructed, (ii) the interlobal cleft is narrowed, (iii) an essential Lys-Glu pair is disrupted and (iv) the magnesium-binding loop is locked into an ATP-competitive conformation. Consistently, deletion of the Mnk-specific insertion or removal of a conserved phenylalanine side chain, which induces a blockade of the ATP pocket, increase the ATP affinity of Mnk1. Structural rearrangements required for the activation of Mnks are apparent from the cocrystal structure of a Mnk2 D228G -staurosporine complex and can be modeled on the basis of crystal packing interactions. Our data suggest a novel regulatory mechanism specific for the Mnk subfamily.

  6. Air-Sea Momentum and Enthalpy Exchange in Coupled Atmosphere-Wave-Ocean Modeling of Tropical Cyclones

    Science.gov (United States)

    Curcic, M.; Chen, S. S.

    2016-02-01

    The atmosphere and ocean are coupled through momentum, enthalpy, and mass fluxes. Accurate representation of these fluxes in a wide range of weather and climate conditions is one of major challenges in prediction models. Their current parameterizations are based on sparse observations in low-to-moderate winds and are not suited for high wind conditions such as tropical cyclones (TCs) and winter storms. In this study, we use the Unified Wave INterface - Coupled Model (UWIN-CM), a high resolution, fully-coupled atmosphere-wave-ocean model, to better understand the role of ocean surface waves in mediating air-sea momentum and enthalpy exchange in TCs. In particular, we focus on the explicit treatment of wave growth and dissipation for calculating atmospheric and oceanic stress, and its role in upper ocean mixing and surface cooling in the wake of the storm. Wind-wave misalignment and local wave disequilibrium result in difference between atmospheric and oceanic stress being largest on the left side of the storm. We find that explicit wave calculation in the coupled model reduces momentum transfer into the ocean by more than 10% on average, resulting in reduced cooling in TC's wake and subsequent weakening of the storm. We also investigate the impacts of sea surface temperature and upper ocean parameterization on air-sea enthalpy fluxes in the fully coupled model. High-resolution UWIN-CM simulations of TCs with various intensities and structure are conducted in this study to better understand the complex TC-ocean interaction and improve the representation of air-sea coupling processes in coupled prediction models.

  7. Molar enthalpy of mixing and refractive indices of choline chloride-based deep eutectic solvents with water

    International Nuclear Information System (INIS)

    Ma, Chunyan; Guo, Yanhua; Li, Dongxue; Zong, Jianpeng; Ji, Xiaoyan; Liu, Chang

    2017-01-01

    Highlights: • Molar enthalpy of mixing and refractive indices for binary mixtures of different deep eutectic solvents with water. • The Redlich–Kister equation and the NRTL model was used to fit the experimental data. • The NRTL model with fitted parameters were used to predict the vapour pressure and compared with experimental data. - Abstract: The molar enthalpies of mixing were measured for binary systems of choline chloride-based deep eutectic solvents (glycerol, ethylene glycol and malonic acid) with water at 298.15 K and 308.15 K, and atmospheric pressure with an isothermal calorimeter. Refractive indices were also measured at 303.15 K and atmospheric pressure. The binary mixtures of {chcl/glycerol (1:2) + water, chcl/ethylene glycol (1:2) + water} showed exothermic behaviour over the entire range of composition, while the binary mixture of {chcl/malonic acid (1:1) + water} showed endothermic behaviour at first and then changed to be exothermic with the increasing content of chcl/malonic acid (1:1). Experimental refractive indices were fitted with the Redlich–Kister equation, and experimental molar enthalpies of mixing were correlated with the Redlich–Kister equation and the non-random two-liquid (NRTL) model. The NRTL model with the fitted parameters was used to predict the vapour pressures of these three mixtures. For mixtures of {chcl/glycerol (1:2) + water} and {chcl/ethylene glycol (1:2) + water}, the predicted vapour pressures agreed well with the experimental results from the literature. While for mixture of {chcl/malonic acid (1:1) + water}, the predicted vapour pressures showed deviation at the high concentration of chcl/malonic acid (1:1), and this was probably because of the complex molecular interaction between chcl/malonic acid (1:1) and water.

  8. Temperature dependence of enthalpies and entropies of formation and migration of mono-vacancy in BCC iron

    Energy Technology Data Exchange (ETDEWEB)

    Wen, Haohua; Woo, C.H., E-mail: chungho@cityu.edu.hk

    2014-12-15

    Entropies and enthalpies of vacancy formation and diffusion in BCC iron are calculated for each temperature directly from free-energies using phase-space trajectories obtained from spin–lattice dynamics simulations. Magnon contributions are found to be particularly substantial in the temperature regime near the α−β (ferro/para-magnetic) transition. Strong temperature dependence and singular behavior can be seen in this temperature regime, reflecting magnon softening effects. Temperature dependence of the lattice component in this regime is also much more significant compared to previous estimations based on Arrhenius-type fitting. Similar effects on activation processes involving other irradiation-produced defects in magnetic materials are expected.

  9. Standard molar enthalpies of formation of three N-benzoylthiocarbamic-O-alkylesters

    International Nuclear Information System (INIS)

    Ribeiro da Silva, Manuel A.V.; Santos, Luis M.N.B.F.; Schroeder, Bernd; Dietze, Frank; Beyer, Lothar

    2004-01-01

    The standard (p 0 =0.1 MPa) molar enthalpies of combustion in oxygen of three crystalline N-benzoylthiocarbamic-O-alkylesters, PhCONHCSOR, R=Et (Hbtcee), n-Bu (Hbtcbe), n-Hex (Hbtche), were measured at T=298.15 K by rotating bomb calorimetry. The standard molar enthalpies of sublimation of the three compounds were measured using Calvet microcalorimetry. These values were used to derive the standard molar enthalpies of formation of the compounds in their crystalline and gaseous phases, respectively

  10. Knudsen cell vaporization of rare earth nitrides: enthalpy of vaporization of HoN098

    International Nuclear Information System (INIS)

    Brown, R.C.; Clark, N.J.

    1975-01-01

    The enthalpy of vaporization of HoN 0 . 98 was measured by the weight-loss Knudsen cell technique using Motzfeldt-Whitman extrapolations to zero orifice area. A third-law enthalpy of vaporization of HoN 0 . 98 of 155.9 +- 5 kcal mole -1 was obtained compared to a second-law value of 162.0 +- 5 kcal mole -1 . Similar measurements on the nitrides of samarium, erbium, and ytterbium gave third-law enthalpies of vaporization of 126.8 +-- 5 kcal mole -1 ; 159.6 +- 5 kcal mole -1 , and 121.0 +- 5 kcal mole -1 , respectively. 7 tables

  11. Effects of electric fields in polymerization on enthalpy of PMAA anhydridization

    Energy Technology Data Exchange (ETDEWEB)

    Chang Zhenqi; Liu Gang; Zhang Zhicheng

    2004-02-19

    PMAA (polymethacrylic acid) polymerized by {gamma}-irradiation in electric field forms six-membered cyclic anhydride during heating process and the enthalpy of PMAA anhydridization was determined by DSC. Why the endothermic peak of PMAA anhydridization in DSC curve between 200 and 300 deg. C appears is particularly explained by calculation. The relations between applied electric field and the enthalpy of PMAA anhydridization are studied. The results show that, with the increases of the intensity of electric field in polymerization, the enthalpy of PMAA forming anhydrides nonlinearly increase, which might be related to orientation of carboxylic acid groups of the PMAA in an electric field.

  12. Enthalpy of solution of potassium iodide in the water-formamide-dimethyl sulfoxide mixtures

    International Nuclear Information System (INIS)

    Belova, L.N.; Solov'ev, S.N.; Vorob'ev, A.F.

    1985-01-01

    Solution enthalpies are measured for potassium iodide in the water-formamide-dimethyl sulfoxide mixtures in a sealed oscillating calorimeter with an isothermal shell at a constant water molar fraction equal to 0.3; 0.5 and 0.7 at 298.15 K. A diagram of the dependence of solution enthalpies on the of mixed solvent composition is plotted. Deviations of experimental solution enthalpies from the calculated ones are negative over the entire concentration range studied, which testifies to the preferable solvatation of electrolyte by the formid and dimthyl sulfoxide molecules

  13. Interacting temperature and water activity modulate production of ...

    African Journals Online (AJOL)

    West African Journal of Applied Ecology ... Concentrations of DA were further modulated by interactions of temperature and aw. ... was at 0.98 aw and 35°C while the lowest was at 0.96 aw and 35°C. The abiotic interactions that supported biomass production appeared different from what was required for production of DA.

  14. Control In Cellular Activity By Interaction Of Peptides | Umar Dikko ...

    African Journals Online (AJOL)

    An experiments was conducted in the previous years using EGF, PTH-rP and PTH(1-34) to investigate the interaction between these peptides on the proliferation of JAR human chariocarcinoma cells. Here the interaction between some of the fragments of hypercalcaemic factor PTH-rP and PTH(1-34) were considered with ...

  15. Hydride phase dissolution enthalpy in neutron irradiated Zircaloy-4

    International Nuclear Information System (INIS)

    Vizcaino, Pablo; Banchik, Abraham D.

    2003-01-01

    The differential calorimetric technique has been applied to measure the dissolution enthalpy, ΔH irrad δ→α , of zirconium hydrides precipitated in structural components removed from the Argentine Atucha 1 PHWR nuclear power plant after 10.3 EFPY. An average value of ΔH irrad δ→α = 5 kJ/mol H was obtained after the first calorimetric run. That value is seven times lower than the value of ΔH δ→α = 37.7 kJ/mol H recently determined in Zircaloy-4 specimens taken from similar unirradiated structural components using the same calorimetric technique, [1]. Post-irradiation thermal treatments gradually increase that low value towards the unirradiated value with increasing annealing temperature similar to that observed for TSSd irrad . Therefore the same H atom trapping mechanism during reactor operation already proposed to explain the evolution of TSSd irrad is also valid for Q irrad δ→α . As the ratio Q/ΔH is proportional to the number N H of H atoms precipitated as hydrides, the increment of Q irrad δ→α with the thermal treatment indicates that the value of N H also grows with the annealing reaching the value corresponding to the bulk H concentration when ΔH irrad δ→α ≅ 37 kJ/mol H. That is a direct indication that the post-irradiation thermal treatment releases the H atoms from their traps increasing the number of H atoms available to precipitate at the end of each calorimetric run and/or isothermal treatment. (author)

  16. CFD simulation of air to air enthalpy heat exchanger

    International Nuclear Information System (INIS)

    Al-Waked, Rafat; Nasif, Mohammad Shakir; Morrison, Graham; Behnia, Masud

    2013-01-01

    Highlights: • A CFD model capable of modelling conjugate heat and mass transfer processes. • A mesh independence studies and a CFD model validation have been conducted. • Effects of flow direction on the effectiveness have been examined. • Performance parameters were sensible and latent effectiveness and pressure drop. - Abstract: A CFD model which supports conjugate heat and mass transfer problem representation across the membrane of air-to-air energy recovery heat exchangers has been developed. The model consists of one flow passage for the hot stream and another for the adjacent cold stream. Only half of each flow passage volume has been modelled on each side of the membrane surface. Three dimensional, steady state and laminar flow studies have been conducted using a commercial CFD package. The volumetric species transport model has been adopted to describe the H 2 O and air gas mixtures. Mesh dependency has been examined and followed by validation of the CFD model against published data. Furthermore, effects of flow direction at the inlet of the heat exchanger on its thermal effectiveness have been investigated. Simulation results are presented and analysed in terms of sensible effectiveness, latent effectiveness and pressure drop across the membrane heat exchanger. Results have shown that counter-flow configuration has greater sensitivity to the mesh centre perpendicular distance from the membrane when compared to the other two flow configurations (cross-/parallel-flow). However, the lateral mesh element length has shown minimal effect on the thermal effectiveness of the enthalpy heat exchanger. For the quasi-flow heat exchanger, a perpendicular flow direction to the inlets has been found to produce a higher performance in contrast to the non-perpendicular flow

  17. Interomolecular interactions in diluted solutions of potassium iodocuprates (1) in dimethyl ether of diethylene glycol

    International Nuclear Information System (INIS)

    Gorodinskaya, Eh.Ya.; Mel'nikova, N.B.; Yurin, K.V.

    1991-01-01

    The role of donor solvent in the formation of potassium mononuclear iodocuprates (1) in the system CuI-KI-dimethyl ether of diethylene glycol has been considerd. The calculated values of enthalpy, free energy and entropy of viscous flow activation in the range of temperatures 298-318 K for the solutions testify to decomposition of the solvent structure. Negative deviations of mole volumes from the additivity rule characterized strong molecular interaction

  18. Analyzing Reaction Rates with the Distortion/Interaction-Activation Strain Model

    NARCIS (Netherlands)

    Bickelhaupt, F. Matthias; Houk, Kendall N.

    2017-01-01

    The activation strain or distortion/interaction model is a tool to analyze activation barriers that determine reaction rates. For bimolecular reactions, the activation energies are the sum of the energies to distort the reactants into geometries they have in transition states plus the interaction

  19. Aromatic-Aromatic Interactions in Biological System: Structure Activity Relationships

    International Nuclear Information System (INIS)

    Rajagopal, Appavu; Deepa, Mohan; Govindaraju, Munisamy

    2016-01-01

    While, intramolecular hydrogen bonds have attracted the greatest attention in studies of peptide conformations, the recognition that several other weakly polar interactions may be important determinants of folded structure has been growing. Burley and Petsko provided a comprehensive overview of the importance of weakly polar interactions, in shaping protein structures. The interactions between aromatic rings, which are spatially approximate, have attracted special attention. A survey of the proximal aromatic residue pairs in proteins, allowed Burley and Petsko to suggest that, “phenyl ring centroids are separated by a preferential distance of between 4.5 and 7 Å, and dihedral angles approximately 90° are most common”

  20. Aromatic-Aromatic Interactions in Biological System: Structure Activity Relationships

    Energy Technology Data Exchange (ETDEWEB)

    Rajagopal, Appavu; Deepa, Mohan [Molecular Biophysics Unit, Indian Institute of Sciences-Bangalore, Karnataka (India); Govindaraju, Munisamy [Bio-Spatial Technology Research Unit, Department of Environmental Biotechnology, School of Environmental Sciences, Bharathidasan University, Tiruchirappalli, Tamil Nadu (India)

    2016-02-26

    While, intramolecular hydrogen bonds have attracted the greatest attention in studies of peptide conformations, the recognition that several other weakly polar interactions may be important determinants of folded structure has been growing. Burley and Petsko provided a comprehensive overview of the importance of weakly polar interactions, in shaping protein structures. The interactions between aromatic rings, which are spatially approximate, have attracted special attention. A survey of the proximal aromatic residue pairs in proteins, allowed Burley and Petsko to suggest that, “phenyl ring centroids are separated by a preferential distance of between 4.5 and 7 Å, and dihedral angles approximately 90° are most common”.

  1. What is the enthalpy of formation of pyrazine-2-carboxylic acid?

    International Nuclear Information System (INIS)

    Miranda, Margarida S.; Duarte, Darío J.R.; Liebman, Joel F.

    2016-01-01

    There are two contemporary conflicting, indeed, incompatible determinations of measurements of the enthalpies of combustion and of formation of pyrazine-2-carboxylic acid in the literature, (−2268.0 ± 0.9 and −271.2 ± 1.1 kJ · mol −1 ) and (−2211.4 ± 0.9 and −327.8 ± 1.1 kJ · mol −1 ). The current paper discusses these two sets of values and from the use of a measurement of the enthalpy of sublimation, a newly evaluated enthalpy of formation of pyrazine itself, and of the quantum chemical calculations at the G3(MP2)//B3LYP level, the former results are accepted and the derived gas phase enthalpy of formation, −(167.6 ± 3.1) kJ · mol −1 , suggested.

  2. Measurement of the enthalpies of vaporization and sublimation of solids aromatic hydrocarbons by differential scanning calorimetry

    International Nuclear Information System (INIS)

    Rojas, Aaron; Orozco, Eulogio

    2003-01-01

    An experimental procedure is proposed for direct measurement of the heat involved in the vaporization of a solid organic compound above its normal melting temperature. This technique consists on the fusion of a solid aromatic hydrocarbon, which is then vaporized by a sudden decrease of the pressure. The direct register of heat flow as function of time by differential scanning calorimetry allows the quantifying of the enthalpy of vaporization of compounds such as phenanthrene, β-naphthol, pyrene, and anthracene. Enthalpies of vaporization were measured in an isothermal mode over a range of temperatures from 10 to 20 K above the melting temperatures of each compound, while enthalpies of fusion were determined from separate experiments performed in a scanning mode. Enthalpies of sublimation are computed from results of fusion and vaporization, and then compared with results from the literature, which currently are obtained by calorimetric or indirect techniques

  3. Enthalpy changes when passing from simple to complex perovskite-like oxides

    International Nuclear Information System (INIS)

    Reznitskij, L.A.

    1999-01-01

    Formation enthalpies of complex perovskite-like oxides and their hexagonal analogs of the composition: Ba 2 ReFeO 6 , Sr 2 ReFeO 6 , Sr 2 ReMnO 6 , Ca 2 ReMnO 6 , Sr 2 WCrO 6 , Sr 2 MoCrO 6 , Ca 2 MoCrO 6 , Ca 2 WCrO 6 , Ba 3 Fe 2 ReO 9 , Ba 3 Cr 2 ReO 9 , Ba 2 RhTaO 6 and B 2 ScIrO 6 from simple oxides were calculated by approximate method using enthalpies of the cations coordination change in oxygen medium. The conclusion was made that enthalpy stabilization of the oxide with regard to simple oxides is mainly determined by the change in enthalpies of alkaline earth metal cations [ru

  4. Standard molar enthalpy of formation of 1-benzosuberone: An experimental and computational study

    International Nuclear Information System (INIS)

    Miranda, Margarida S.; Morais, Victor M.F.; Matos, M. Agostinha R.; Liebman, Joel F.

    2010-01-01

    The energetics of 1-benzosuberone was studied by a combination of calorimetric techniques and computational calculations. The standard (p o = 0.1 MPa) molar enthalpy of formation of 1-benzosuberone, in the liquid phase, was derived from the massic energy of combustion, in oxygen, at T = 298.15 K, measured by static bomb combustion calorimetry. The standard molar enthalpy of vaporization, at T = 298.15 K, was measured by Calvet microcalorimetry. From these two parameters the standard (p o = 0.1 MPa) molar enthalpy of formation, in the gaseous phase, at T = 298.15 K, was derived: -(96.1 ± 3.4) kJ . mol -1 . The G3(MP2)//B3LYP composite method and appropriate reactions were used to computationally calculate the standard molar enthalpy of formation of 1-benzosuberone, in the gaseous phase, at T = 298.15 K. The computational results are in very good agreement with the experimental value.

  5. Experimental redetermination of the gas-phase enthalpy of formation of ethyl 2-thiophenecarboxylate

    International Nuclear Information System (INIS)

    Santos, Ana Filipa L.O.M.; Ribeiro da Silva, Manuel A.V.

    2013-01-01

    The condensed phase standard (p° = 0.1 MPa) molar enthalpy of formation of ethyl-2-thiophenecarboxylate was derived from the remeasured standard molar energy of combustion, in oxygen, at T = 298.15 K, by rotating bomb combustion calorimetry and the standard molar enthalpy of vaporization, at T = 298.15 K, remeasured by Calvet microcalorimetry. Combining these two values, the following enthalpy of formation in the gas phase, at T = 298.15 K, was then derived for ethyl-2-thiophenecarboxylate: −(277.7 ± 2.9) kJ · mol −1 . The calculated gas-phase enthalpy of formation of the title compound, through the G3(MP2)//B3LYP approach was found to be 278.9 kJ · mol −1 , in excellent agreement with the experimental measured value

  6. Building blocks for ionic liquids: Vapor pressures and vaporization enthalpies of 1-(n-alkyl)-imidazoles

    International Nuclear Information System (INIS)

    Emel'yanenko, Vladimir N.; Portnova, Svetlana V.; Verevkin, Sergey P.; Skrzypczak, Andrzej; Schubert, Thomas

    2011-01-01

    Highlights: → We measured vapor pressures of the 1-(n-alkyl)-imidazoles by transpiration method. → Variations on the alkyl chain length n were C 3 , C 5 -C 7 , and C 9 -C 10 . → Enthalpies of vaporization were derived from (p, T) dependencies. → Enthalpies of vaporization at 298.15 K were linear dependent on the chain length. - Abstract: Vapor pressures of the linear 1-(n-alkyl)-imidazoles with the alkyl chain C 3 , C 5 -C 7 , and C 9 -C 10 have been measured by the transpiration method. The molar enthalpies of vaporization Δ l g H m of these compounds were derived from the temperature dependencies of vapor pressures. A linear correlation of enthalpies of vaporization Δ l g H m (298.15 K) of the 1-(n-alkyl)-imidazoles with the chain length has been found.

  7. Applicability of the theory of thermodynamic similarity to predict the enthalpies of vaporization of aliphatic aldehydes

    Science.gov (United States)

    Esina, Z. N.; Korchuganova, M. R.

    2015-06-01

    The theory of thermodynamic similarity is used to predict the enthalpies of vaporization of aliphatic aldehydes. The predicted data allow us to calculate the phase diagrams of liquid-vapor equilibrium in a binary water-aliphatic aldehyde system.

  8. Short Pulsed Laser Methods for Velocimetry and Thermometry in High Enthalpy Facilities, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — A suite of laser-based diagnostics is proposed to measure velocity and temperature simultaneously using unseeded techniques in high enthalpy flows relevant to...

  9. Is Peer Interaction Necessary for Optimal Active Learning?

    Science.gov (United States)

    Linton, Debra L.; Farmer, Jan Keith; Peterson, Ernie

    2014-01-01

    Meta-analyses of active-learning research consistently show that active-learning techniques result in greater student performance than traditional lecture-based courses. However, some individual studies show no effect of active-learning interventions. This may be due to inexperienced implementation of active learning. To minimize the effect of…

  10. Enthalpy of mixing of Sn-Cd system using high temperature Calvet microcalorimeter

    International Nuclear Information System (INIS)

    Jayanthi, K.; Iyer, V.S.; Venugopal, V.

    1993-01-01

    The integral enthalpy of mixing of Sn + Cd alloys were determined at 690 K for mole fraction of cadmium (X Cd ) from 0.06 to 0.958. In the present study, the use of small quantities of metals and the determination of enthalpy of mixing of an endothermic reaction without stirring the bath solution. This was possible due to the high sensitivity of the Calvet calorimeter. (author). 3 refs., 3 tabs

  11. Vapour pressures and enthalpies of vapourization of a series of the linear aliphatic nitriles

    International Nuclear Information System (INIS)

    Emel'yanenko, Vladimir N.; Verevkin, Sergey P.; Koutek, Bohumir; Doubsky, Jan

    2005-01-01

    Vapour pressures and the molar enthalpies of vapourization ΔlgHm-bar of the linear aliphatic nitriles C 7 -C 17 have been determined by the transpiration method. Kovat's indices of these compounds were measured by capillary gas-chromatography. A linear correlation of enthalpies of vapourization ΔlgHm-bar at T=298.15 K of the nitriles studied with the Kovats indices has been found

  12. Formation enthalpy of NiBe and Ni5Be21

    International Nuclear Information System (INIS)

    Ivanov, M.I.; Karpova, T.F.; Dalago, N.Yu.

    1981-01-01

    The method of dissolution calorimetry is used to determine standard enthalpies of NiBe and Ni 5 Be 21 formation, which are 84.8+-2.2 and (-669+-37)kJ/mol. The enthalpy values of NiBe and Ni 5 Be 21 at 331 K are shown to coincide (within the limits of errors of these values) with the values at the standard temperature of 298.15 K [ru

  13. Borate-polyol complexes in aqueous solution: determination of enthalpies by thermometric titrimetry.

    Science.gov (United States)

    Aruga, R

    1985-06-01

    Enthalpies for the reaction of borate with 1,2-ethanediol, 1,2-propanediol, 1,2,3-propanetriol and d-mannitol have been determined by thermometric titrimetry. From these enthalpies and equilibrium constants taken from the literature, corresponding entropies have been calculated. The data refer to aqueous solutions at 25 degrees and I = 1.0M (NaNO(3)). The results indicate reasons for the differences in the stabilities of the complexes.

  14. A Non-Isothermal Chemical Lattice Boltzmann Model Incorporating Thermal Reaction Kinetics and Enthalpy Changes

    Directory of Open Access Journals (Sweden)

    Stuart Bartlett

    2017-08-01

    Full Text Available The lattice Boltzmann method is an efficient computational fluid dynamics technique that can accurately model a broad range of complex systems. As well as single-phase fluids, it can simulate thermohydrodynamic systems and passive scalar advection. In recent years, it also gained attention as a means of simulating chemical phenomena, as interest in self-organization processes increased. This paper will present a widely-used and versatile lattice Boltzmann model that can simultaneously incorporate fluid dynamics, heat transfer, buoyancy-driven convection, passive scalar advection, chemical reactions and enthalpy changes. All of these effects interact in a physically accurate framework that is simple to code and readily parallelizable. As well as a complete description of the model equations, several example systems will be presented in order to demonstrate the accuracy and versatility of the method. New simulations, which analyzed the effect of a reversible reaction on the transport properties of a convecting fluid, will also be described in detail. This extra chemical degree of freedom was utilized by the system to augment its net heat flux. The numerical method outlined in this paper can be readily deployed for a vast range of complex flow problems, spanning a variety of scientific disciplines.

  15. Numerical Investigation of Double-Cone Flows with High Enthalpy Effects

    Science.gov (United States)

    Nompelis, I.; Candler, G. V.

    2009-01-01

    A numerical study of shock/shock and shock/boundary layer interactions generated by a double-cone model that is placed in a hypersonic free-stream is presented. Computational results are compared with the experimental measurements made at the CUBRC LENS facility for nitrogen flows at high enthalpy conditions. The CFD predictions agree well with surface pressure and heat-flux measurements for all but one of the double-cone cases that have been studied by the authors. Unsteadiness is observed in computations of one of the LENS cases, however for this case the experimental measurements show that the flowfield is steady. To understand this discrepancy, several double-cone experiments performed in two different facilities with both air and nitrogen as the working gas are examined in the present study. Computational results agree well with measurements made in both the AEDC tunnel 9 and the CUBRC LENS facility for double-cone flows at low free-stream Reynolds numbers where the flow is steady. It is shown that at higher free- stream pressures the double-cone simulations develop instabilities that result in an unsteady separation.

  16. Prediction of enthalpy and standard Gibbs energy of vaporization of haloaromatics from atomic properties.

    Science.gov (United States)

    Monte, M J S; Almeida, A R R P; Liebman, J F

    2015-11-01

    Halogenated benzenes form a class of pollutants with a huge number of members - 1504 distinct benzene compounds, where one or more hydrogen atoms are replaced by halogens, may exist theoretically. This study presents a user friendly method for accurate prediction of vapor pressures and enthalpies of vaporization, at 298.15 K, of any mono or poly halobenzene compound. The derived equations for the prediction of those vaporization properties depend just on the number of each constituent halogen atom. This is a consequence of the absence of intramolecular interactions between the halogen atoms, revealed after examining vaporization results of ca. 40 halogenated benzenes. In order to rationalize the estimation equations, the contribution of the halogen atoms for the referred to above properties of vaporization was decomposed into two atomic properties - the volume and electron affinity. Extension of the applicability of the estimation method to substituted benzenes containing other substituent groups beyond halogen atoms as well as to some polycyclic aromatic species was tested with success. Copyright © 2015 Elsevier Ltd. All rights reserved.

  17. Standard molar enthalpies of formation of 2-, 3- and 4-cyanobenzoic acids

    International Nuclear Information System (INIS)

    Ribeiro da Silva, Manuel A.V.; Amaral, Luisa M.P.F.; Boaventura, Cristina R.P.; Gomes, Jose R.B.

    2008-01-01

    The standard (p 0 = 0.1 MPa) molar enthalpies of formation of 2-, 3- and 4-cyanobenzoic acids were derived from their standard molar energies of combustion, in oxygen, at T = 298.15 K, measured by static bomb combustion calorimetry. The Calvet high temperature vacuum sublimation technique was used to measure the enthalpies of sublimation of 2- and 3-cyanobenzoic acids. The standard molar enthalpies of formation of the three compounds, in the gaseous phase, at T = 298.15 K, have been derived from the corresponding standard molar enthalpies of formation in the condensed phase and standard molar enthalpies for phase transition. The results obtained are -(150.7 ± 2.0) kJ . mol -1 , -(153.6 ± 1.7) kJ . mol -1 and -(157.1 ± 1.4) kJ . mol -1 for 2-cyano, 3-cyano and 4-cyanobenzoic acids, respectively. Standard molar enthalpies of formation were also estimated by employing two different methodologies: one based on the Cox scheme and the other one based on several different computational approaches. The calculated values show a good agreement with the experimental values obtained in this work

  18. Investigations of Very High Enthalpy Geothermal Resources in Iceland.

    Science.gov (United States)

    Elders, W. A.; Fridleifsson, G. O.

    2012-12-01

    reservoir, without increasing its environmental foot print. If these efforts are successful, in future such very high enthalpy geothermal systems worldwide could become significant energy resources, where ever suitable young volcanic rocks occur, such as in the western USA, Hawaii, and Alaska.

  19. Pyrethroid Activity-Based Probes for Profiling Cytochrome P450 Activities Associated with Insecticide Interactions

    Energy Technology Data Exchange (ETDEWEB)

    Ismail, Hanafy M.; O' Neill, Paul M.; Hong, David; Finn, Robert; Henderson, Colin; Wright, Aaron T.; Cravatt, Benjamin; Hemingway, Janet; Paine, Mark J.

    2014-01-18

    Pyrethroid insecticides are used to control a diverse spectrum of diseases spread by arthropods. We have developed a suite of pyrethroid mimetic activity based probes (PyABPs) to selectively label and identify P450s associated with pyrethroid metabolism. The probes were screened against pyrethroid metabolizing and non-metabolizing mosquito P450s, as well as rodent microsomes to measure labeling specificity, plus CPR and b5 knockout mouse livers to validate P450 activation and establish the role for b5 in probe activation. Using a deltamethrin mimetic PyABP we were able to profile active enzymes in rat liver microsomes and identify pyrethroid metabolizing enzymes in the target tissue. The most reactive enzyme was a P450, CYP2C11, which is known to metabolize deltamethrin. Furthermore, several other pyrethroid metabolizers were identified (CYPs 2C6, 3A4, 2C13 and 2D1) along with related detoxification enzymes, notably UDP-g’s 2B1 - 5, suggesting a network of associated pyrethroid metabolizing enzymes, or ‘pyrethrome’. Considering the central role that P450s play in metabolizing insecticides, we anticipate that PyABPs will aid the identification and profiling of P450s associated with insecticide pharmacology in a wide range of species, improving understanding of P450-insecticide interactions and aiding the development of new tools for disease control.

  20. Disruption of the LOV-Jalpha helix interaction activates phototropin kinase activity.

    Science.gov (United States)

    Harper, Shannon M; Christie, John M; Gardner, Kevin H

    2004-12-28

    Light plays a crucial role in activating phototropins, a class of plant photoreceptors that are sensitive to blue and UV-A wavelengths. Previous studies indicated that phototropin uses a bound flavin mononucleotide (FMN) within its light-oxygen-voltage (LOV) domain to generate a protein-flavin covalent bond under illumination. In the C-terminal LOV2 domain of Avena sativa phototropin 1, formation of this bond triggers a conformational change that results in unfolding of a helix external to this domain called Jalpha [Harper, S. M., et al. (2003) Science 301, 1541-1545]. Though the structural effects of illumination were characterized, it was unknown how these changes are coupled to kinase activation. To examine this, we made a series of point mutations along the Jalpha helix to disrupt its interaction with the LOV domain in a manner analogous to light activation. Using NMR spectroscopy and limited proteolysis, we demonstrate that several of these mutations displace the Jalpha helix from the LOV domain independently of illumination. When placed into the full-length phototropin protein, these point mutations display constitutive kinase activation, without illumination of the sample. These results indicate that unfolding of the Jalpha helix is the critical event in regulation of kinase signaling for the phototropin proteins.

  1. Pyrethroid activity-based probes for profiling cytochrome P450 activities associated with insecticide interactions.

    Science.gov (United States)

    Ismail, Hanafy M; O'Neill, Paul M; Hong, David W; Finn, Robert D; Henderson, Colin J; Wright, Aaron T; Cravatt, Benjamin F; Hemingway, Janet; Paine, Mark J I

    2013-12-03

    Pyrethroid insecticides are used to control diseases spread by arthropods. We have developed a suite of pyrethroid mimetic activity-based probes (PyABPs) to selectively label and identify P450s associated with pyrethroid metabolism. The probes were screened against pyrethroid-metabolizing and nonmetabolizing mosquito P450s, as well as rodent microsomes, to measure labeling specificity, plus cytochrome P450 oxidoreductase and b5 knockout mouse livers to validate P450 activation and establish the role for b5 in probe activation. Using PyABPs, we were able to profile active enzymes in rat liver microsomes and identify pyrethroid-metabolizing enzymes in the target tissue. These included P450s as well as related detoxification enzymes, notably UDP-glucuronosyltransferases, suggesting a network of associated pyrethroid-metabolizing enzymes, or "pyrethrome." Considering the central role P450s play in metabolizing insecticides, we anticipate that PyABPs will aid in the identification and profiling of P450s associated with insecticide pharmacology in a wide range of species, improving understanding of P450-insecticide interactions and aiding the development of unique tools for disease control.

  2. Direct determination of enthalpies of solid phase reactions by immersion method; Determination directe des enthalpies de reaction en phase solide par une methode de plongee

    Energy Technology Data Exchange (ETDEWEB)

    Roux, A; Richard, M; Eyraud, L; Stevanovic, M; Elston, J [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1967-07-01

    It is not generally possible to measure the enthalpy change corresponding to solid phase reactions using the dynamic differential thermal analysis method because these reactions are usually too slow at the temperature of operation of present equipment. A ballistic differential thermal analysis apparatus has been developed which is based on an immersion-compensation method; it overcomes the difficulties previously encountered. This apparatus has been used after calibration for determining the enthalpies of formation of calcium and cadmium titanates. and also the Wigner energies of BeO, MgO and Al{sub 2}O{sub 3} samples irradiated at variable dose at a temperature of under 100 deg. C. (authors) [French] Il n'est generalement pas possible de mesurer la variation d'enthalpie correspondant aux reactions en phase solide par la methode d'analyse thermique differentielle dynamique. En effet, ces reactions sont le plus souvent trop lentes aux temperatures d'utilisation des dispositifs actuels. Un appareil d'analyse thermique differentielle balistique, base sur une methode de plongee avec compensation, a ete mis au point et permet de surmonter les difficultes precedentes. Apres etalonnages, cet appareil a ete utilise pour la determination des enthalpies de formation du titanate de calcium et du titanate de cadmium ainsi que pour celle des energies Wigner emmagasinees dans des echantillons de BeO, MgO et Al{sub 2}O{sub 3} irradies a une temperature inferieure a 100 deg. C et a differentes doses. (auteurs)

  3. Using Animation and Interactivity To Enrich Reading and Writing Activities.

    Science.gov (United States)

    Gladhart, Marsha A.

    In the hands of inspired teachers, computers can provide opportunities for creativity and interaction that add new excitement to learning. PowerPoint and HyperStudio are just two examples of computer software that are frequently used by students to share knowledge and develop communication skills using multimedia. Publishing their work with the…

  4. Impact of interspecific interactions on antimicrobial activity among soil bacteria

    NARCIS (Netherlands)

    Tyc, O.; Berg, van den M.; Gerards, S.; Veen, van J.A.; Raaijmakers, J.M.; Boer, de W.; Garbeva, P.

    2014-01-01

    Certain bacterial species produce antimicrobial compounds only in the presence of a competing species. However, little is known on the frequency of interaction-mediated induction of antibiotic compound production in natural communities of soil bacteria. Here we developed a high-throughput method to

  5. How Do Junior High School Students Utilize Interactional Strategies in Speaking Activity?

    Directory of Open Access Journals (Sweden)

    Hidayatul Avia

    2018-02-01

    Full Text Available Interactional strategies are very important especially for English as a foreign language learners which can help the learners negotiate of the meaning during the interaction in speaking activity. The aim of this research is to analyze the interactional strategies (ISs utilized by three students at different levels (Low, Average, High in speaking activity at the eighth grade students of SMP Islam As-Sakinah Sidoarjo. This research uses qualitative descriptive as a research design, which all of the data are obtained through observation and interview for three students at different level such as low level learner (LLL, average level learner (ALL and high level learner (HLL. In brief, the results of this research show that LLL uses all aspects of interactional strategies in her speaking activity, average level learner (ALL uses some aspects of interactional strategies and high level learner (HLL almost never use the aspects of interactional strategies in his speaking activities.

  6. Implementation of ICT in Higher Education as Interacting Activity Systems

    DEFF Research Database (Denmark)

    Nyvang, Tom

    2006-01-01

    Implementation of ICT in higher education is not a trivial process. It is however a process leading to a number of challenges and problems. The paper develops a theoretical model of the implementation of ICT in higher education based on activity theory and on a case study in a Danish university...... activity and an educational activity. Based on the model and case study the paper suggest a framework of challenges that must be met for an implementation to succeed....

  7. Collective rotations of active particles interacting with obstacles

    Science.gov (United States)

    Mokhtari, Zahra; Aspelmeier, Timo; Zippelius, Annette

    2017-10-01

    We consider active particles in a heterogeneous medium, modeled by static, random obstacles. In accordance with the known tendency of active particles to cluster, we observe accumulation and crystallization of active particles around the obstacles which serve as nucleation sites. In the limit of high activity, the crystals start to rotate spontaneously, resembling a rotating rigid body. We trace the occurrence of these oscillations to the enhanced attraction of particles whose orientation points along the rotational velocity as compared to those whose orientation points in the opposite direction.

  8. Interactions between stress and physical activity on Alzheimer's disease pathology

    Directory of Open Access Journals (Sweden)

    Carla M. Yuede

    2018-02-01

    Full Text Available Physical activity and stress are both environmental modifiers of Alzheimer's disease (AD risk. Animal studies of physical activity in AD models have largely reported positive results, however benefits are not always observed in either cognitive or pathological outcomes and inconsistencies among findings remain. Studies using forced exercise may increase stress and mitigate some of the benefit of physical activity in AD models, while voluntary exercise regimens may not achieve optimal intensity to provide robust benefit. We evaluated the findings of studies of voluntary and forced exercise regimens in AD mouse models to determine the influence of stress, or the intensity of exercise needed to outweigh the negative effects of stress on AD measures. In addition, we show that chronic physical activity in a mouse model of AD can prevent the effects of acute restraint stress on Aβ levels in the hippocampus. Stress and physical activity have many overlapping and divergent effects on the body and some of the possible mechanisms through which physical activity may protect against stress-induced risk factors for AD are discussed. While the physiological effects of acute stress and acute exercise overlap, chronic effects of physical activity appear to directly oppose the effects of chronic stress on risk factors for AD. Further study is needed to identify optimal parameters for intensity, duration and frequency of physical activity to counterbalance effects of stress on the development and progression of AD. Keywords: Alzheimer's disease, Amyloid, Stress, Exercise, Physical activity

  9. Get up and move : An interactive cuddly toy that stimulates physical activity

    NARCIS (Netherlands)

    Leal Penados, A.; Gielen, M.A.; Stappers, P.J.; Jongert, T.

    2009-01-01

    Health experts are worried about the increase in the number of overweight children and the decrease in activity levels among this age group. This project explores the possibilities of using interactive toys and social interaction in encouraging children to become more physically active. To arrive at

  10. Get up and move: An interactive cuddly toy that stimulates physical activity

    NARCIS (Netherlands)

    Leal Penados, A.; Gielen, M.; Stappers, P.-J.; Jongert, T.

    2010-01-01

    Health experts are worried about the increase in the number of overweight children and the decrease in activity levels among this age group. This project explores the possibilities of using interactive toys and social interaction in encouraging children to become more physically active. To arrive at

  11. Social networks, social interactions, and activity-travel behavior: a framework for microsimulation

    NARCIS (Netherlands)

    Arentze, T.A.; Timmermans, H.J.P.

    2007-01-01

    We argue that the social networks and activity-travel patterns of people interact and coevolve over time. Through social interaction, people exchange information about activity-travel choice alternatives and adapt their latent and overt preferences for alternatives to each other. At the same time,

  12. Preparing Students for (Inter-)Action with Activity Theory

    DEFF Research Database (Denmark)

    Bødker, Susanne; Klokmose, Clemens Nylandsted

    2012-01-01

    In this paper we explore recent developments in activity theoretical HCI with the purpose of preparing designers for action. The paper discusses two projects where students engaged in iterative design applying fundamental principles from Activity Theory. They had been introduced to these principles...

  13. Parallel Vortex Body Interaction Enabled by Active Flow Control

    Science.gov (United States)

    Weingaertner, Andre; Tewes, Philipp; Little, Jesse

    2017-11-01

    An experimental study was conducted to explore the flow physics of parallel vortex body interaction between two NACA 0012 airfoils. Experiments were carried out at chord Reynolds numbers of 740,000. Initially, the leading airfoil was characterized without the target one being installed. Results are in good agreement with thin airfoil theory and data provided in the literature. Afterward, the leading airfoil was fixed at 18° incidence and the target airfoil was installed 6 chord lengths downstream. Plasma actuation (ns-DBD), originating close to the leading edge, was used to control vortex shedding from the leading airfoil at various frequencies (0.04 governing parameters of this vortex body interaction are explored. This work was supported by the Army Research Office under ARO Grant No. W911NF-14-1-0662.

  14. A Multichannel Calorimetric Simultaneous Assay Platform Using a Microampere Constant-Current Looped Enthalpy Sensor Array

    Directory of Open Access Journals (Sweden)

    Hsien-Chin Wei

    2017-02-01

    Full Text Available Calorimetric biochemical measurements offer various advantages such as low waste, low cost, low sample consumption, short operating time, and labor-savings. Multichannel calorimeters can enhance the possibility of performing higher-throughput biochemical measurements. An enthalpy sensor (ES array is a key device in multichannel calorimeters. Most ES arrays use Wheatstone bridge amplifiers to condition the sensor signals, but such an approach is only suitable for null detection and low resistance sensors. To overcome these limitations, we have developed a multichannel calorimetric simultaneous assay (MCSA platform. An adjustable microampere constant-current (AMCC source was designed for exciting the ES array using a microampere current loop measurement circuit topology. The MCSA platform comprises a measurement unit, which contains a multichannel calorimeter and an automatic simultaneous injector, and a signal processing unit, which contains multiple ES signal conditioners and a data processor. This study focused on the construction of the MCSA platform; in particular, construction of the measurement circuit and calorimeter array in a single block. The performance of the platform, including current stability, temperature sensitivity and heat sensitivity, was evaluated. The sensor response time and calorimeter constants were given. The capability of the platform to detect relative enzyme activity was also demonstrated. The experimental results show that the proposed MCSA is a flexible and powerful biochemical measurement device with higher throughput than existing alternatives.

  15. Enthalpies of solvation of ethylene oxide oligomers CH{sub 3}O(CH{sub 2}CH{sub 2}O){sub n}CH{sub 3} (n = 1 to 4) in different H-bonding solvents: Methanol, chloroform, and water. Group contribution method as applied to the polar oligomers

    Energy Technology Data Exchange (ETDEWEB)

    Barannikov, Vladimir P., E-mail: vpb@isc-ras.ru [Institute of Solution Chemistry, Russian Academy of Sciences, Academicheskaya Str. 1, Ivanovo 153045 (Russian Federation); Guseynov, Sabir S.; Vyugin, Anatoliy I. [Institute of Solution Chemistry, Russian Academy of Sciences, Academicheskaya Str. 1, Ivanovo 153045 (Russian Federation)

    2011-12-15

    Highlights: > Solvation enthalpy is found for ethylene oxide oligomers in chloroform and methanol. > Coefficients of solute-solute interaction are determined for oligomers in methanol. > Enthalpies of hydrogen bonding of oligomers with chloroform and water are estimated. > Additivity scheme is developed for describing enthalpies of solvation of oligomers. - Abstract: The enthalpies of solution and solvation of ethylene oxide oligomers CH{sub 3}O(CH{sub 2}CH{sub 2}O){sub n}CH{sub 3} (n = 1 to 4) in methanol and chloroform have been determined from calorimetric measurements at T = 298.15 K. The enthalpic coefficients of pairwise solute-solute interaction for methanol solutions have been calculated. The enthalpic characteristics of the oligomers in methanol, chloroform, water and tetrachloromethane have been compared. The hydrogen bonding of the oligomers with chloroform and water molecules is exhibited in the values of solvation enthalpy and coefficient of solute-solute interaction. This effect is not observed for methanol solvent. The thermochemical data evidence an existence of multi-centred hydrogen bonds in associates of polyethers with the solvent molecules. Enthalpies of hydrogen bonding of the oligomers with chloroform and water have been estimated. The additivity scheme has been developed to describe the enthalpies of solvation of ethylene oxide oligomers, unbranched monoethers and n-alkanes in chloroform, methanol, water, and tetrachloromethane. The correction parameters for contribution of repeated polar groups and correction term for methoxy-compounds have been introduced. The obtained group contributions permit to describe the enthalpies of solvation of unbranched monoethers and ethylene oxide oligomers in the solvents with standard deviation up to 0.6 kJ . mol{sup -1}. The values of group contributions and corrections are strongly influenced by solvent properties.

  16. Excess molar enthalpies and volumes of binary mixtures of two hydrofluoroethers with hexane, or benzene, or ethanol, or 1-propanol, or 2-butanone at T=298.15 K

    International Nuclear Information System (INIS)

    Ogawa, Hideo; Karashima, Shinya; Takigawa, Takayo; Murakami, Sachio

    2003-01-01

    Excess molar enthalpies and volumes at T=298.15 K are reported for binary mixtures of {1,1,2,3,3,3-hexafluoro-1-methoxypropane (HFE-356mec), [CF 3 CHFCF 2 -O-CH 3 ], or 1,1,2,2-tetrafluoro-1-(2,2,2-trifluoroethoxy)ethane (HFE-347pc-f) [CHF 2 CF 2 -O-CH 2 CF 3 ] + hexane (Hx), or benzene (Bz), or ethanol (EtOH), or 1-propanol (PrOH), or 2-butanone (MEK)}. The results of excess molar enthalpies are endothermic over the whole range of concentration, except for the MEK systems, in which excess molar enthalpies are exothermic over the whole range of concentration, and the EtOH systems, in which they are exothermic in the smaller mole fraction range. On the other hand, excess molar volumes are positive over the whole concentration range for all the mixtures. The values of the excess molar enthalpies for the (HFE-347pc-f + Hx) system show the linear composition dependence in the range of ca. 0.3< x<0.7, suggesting the quasi-stable state in solution. The results are explained by means of the destruction of the dipolar interactions and hydrogen bond in the pure component liquids, the difference of the dispersion interactions between the pure component liquid and solution, and the formation of the intermolecular hydrogen bond and dipolar interaction between unlike molecules

  17. Influence of tribomechanical micronization and hydrocolloids addition on enthalpy and apparent specific heat of whey protein model solutions

    Directory of Open Access Journals (Sweden)

    Zoran Herceg

    2002-01-01

    Full Text Available Knowledge of thermophysical properties, especially the phase transitions temperature, specific heat and enthalpy, are essential in defining the freezing process parameters as well as storage conditions of frozen food. In this work thermophysical properties of 10% model solutions prepared with 60% whey protein concentrate (WPC with various hydrocolloids addition (HVEP, YO-EH, YO-L i YO-M were investigated. Powdered whey protein concentrate was treated in equipment for tribomechanical micronization and activation at 40000 rpm (Patent: PCT/1B99/00757 just before model solutions preparation. Particle size analysis was performed using Frich –laser particle sizer “analysette 22”. The phase transition temperatures were determined by differential thermal analysis (DTA, while specific heat and enthalpy were calculated according to several mathematical equations. The results have shown that, due to tribomechanical treatment, certain changes in thermophysical and energetic properties of materials occurred. Tribomechanical treatment affects changes in granulometrical composition of WPC which result in higher abilities of reactions with hydrocolloids in model solutions and significant changes in thermophysical properties of the mentioned models.

  18. Correlation between structural relaxation enthalpy and superconducting properties of amorphous Zr70Cu30 and Zr70Ni30 alloys

    International Nuclear Information System (INIS)

    Inoue, A.; Matsuzaki, K.; Toyota, N.; Chen, H.S.; Masumoto, T.; Fukase, T.

    1985-01-01

    The anneal-induced change in the superconducting properties together with the irrecoverable relaxation enthalpy (ΔHsub(i,exo)) and recoverable relaxation enthalpy (ΔHsub(r,endo)) of amorphous Zr 70 Cu 30 and Zr 70 Ni 30 alloys was examined. The increase in ΔHsub(i,exo) and the degradation of Tsub(c) progress logarithmically with annealing time tsub(a) in a temperature range of 373 to 523 K. The activation energy and the attempted frequency were respectively estimated to be 1.5 eV and 6.6 x 10 13 sec -1 for the increase in ΔHsub(i,exo) and 1.5 eV and 1.9 x 10 14 sec -1 for the degradation of Tsub(c). The recoverable structure relaxation exerts little effect on Tsub(c). Based on the agreement between the kinetic parameters for the changes of ΔHsub(i,exo) and Tsub(c), it appears that the degradation of Tsub(c) on annealing is associated with the irrecoverable structural relaxation as a result of the annihilation of frozen-in defects and the topological and compositional atomic rearrangement. The values of the attempted frequency being of the order of Debye frequency suggest that the irrecoverable structural relaxation processes occur more or less independently from each other. (author)

  19. Residents' perceptions and experiences of social interaction and participation in leisure activities in residential aged care.

    Science.gov (United States)

    Thomas, Jessica E; O'Connell, Beverly; Gaskin, Cadeyrn J

    2013-10-01

    Social interaction and participation in leisure activities are positively related to the health and well-being of elderly people. The main focus of this exploratory study was to investigate elderly peoples' perceptions and experiences of social interaction and leisure activities living in a residential aged care (RAC) facility. Six residents were interviewed. Themes emerging from discussions about their social interactions included: importance of family, fostering friendships with fellow residents, placement at dining room tables, multiple communication methods, and minimal social isolation and boredom. Excursions away from the RAC facility were favourite activities. Participants commonly were involved in leisure activities to be socially connected. Poor health, family, the RAC facility, staffing, transportation, and geography influenced their social interaction and participation in leisure activities. The use of new technologies and creative problem solving with staff are ways in which residents could enhance their social lives and remain engaged in leisure activities.

  20. Assessment of semiempirical enthalpy of formation in solution as an effective energy function to discriminate native-like structures in protein decoy sets.

    Science.gov (United States)

    Urquiza-Carvalho, Gabriel Aires; Fragoso, Wallace Duarte; Rocha, Gerd Bruno

    2016-08-05

    In this work, we tested the PM6, PM6-DH+, PM6-D3, and PM7 enthalpies of formation in aqueous solution as scoring functions across 33 decoy sets to discriminate native structures or good models in a decoy set. In each set these semiempirical quantum chemistry methods were compared according to enthalpic and geometric criteria. Enthalpically, we compared the methods according to how much lower was the enthalpy of each native, when compared with the mean enthalpy of its set. Geometrically, we compared the methods according to the fraction of native contacts (Q), which is a measure of geometric closeness between an arbitrary structure and the native. For each set and method, the Q of the best decoy was compared with the Q0 , which is the Q of the decoy closest to the native in the set. It was shown that the PM7 method is able to assign larger energy differences between the native structure and the decoys in a set, arguably because of a better description of dispersion interactions, however PM6-DH+ was slightly better than the rest at selecting geometrically good models in the absence of a native structure in the set. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  1. Excess molar enthalpies of binary mixtures containing 2-decanone or dipentyl ether with long-chain n-alkanes at T = 298.15 K

    International Nuclear Information System (INIS)

    Liao, Wei-Chen; Lin, Ho-mu; Lee, Ming-Jer

    2011-01-01

    Research highlights: → An isothermal titration calorimeter was used for enthalpy data measurment. → The investigated systems are 2-decanone or dipentyl ether with long-chain n-alkanes. → The excess enthalpies are all positive over entire composition range. → The Patel-Teja equation of state with two parameters gives the best representation. - Abstract: Excess molar enthalpies (H E ) of binary mixtures of 2-decanone or dipentyl ether with n-alkanes, including n-dodecane, n-tetradecane, and n-hexadecane, were measured with an isothermal titration calorimeter (ITC) at T = 298.15 K under atmospheric pressure. All the measured H E values are positive over the entire range of composition, indicating that all these mixing processes are endothermic. The H E values varying with composition are found to be nearly symmetric for each binary system. It was also shown that the H E values follow the order of n-hexadecane > n-tetradecane > n-dodecane at a given composition in either the 2-decanone or dipentyl ether binary systems. An empirical Redlich-Kister equation correlated quantitatively these new H E data. The Peng-Robinson and the Patel-Teja equations of state, and the NRTL model were also applied to fit the H E results. Among these tested correlative models, the Patel-Teja equation of state with two adjustable binary interaction parameters generally yielded the best representation.

  2. Vaporization enthalpies of imidazolium based ionic liquids. A thermogravimetric study of the alkyl chain length dependence

    International Nuclear Information System (INIS)

    Verevkin, Sergey P.; Zaitsau, Dzmitry H.; Emel’yanenko, Vladimir N.; Ralys, Ricardas V.; Yermalayeu, Andrei V.; Schick, Christoph

    2012-01-01

    Highlights: ► Enthalpies of vaporization of ionic liquids were measured with thermogravimetry. ► We studied 1-alkyl-3-methyl-imidazolium bis(trifluoromethanesulfonyl)imide. ► The linear alkyl chain length was 4, 6, 8, 10, 12, 14, 16, and 18 C-atoms. ► A linear dependence on the chain length of the alkyl-imidazolium cation was found. - Abstract: Vaporization enthalpies for a series of ten ionic liquids (ILs) 1-alkyl-3-methyl-imidazolium bis(trifluoromethanesulfonyl)imide [C n mim][NTf 2 ], with the alkyl chain length n = 4, 6, 8, 10, 12, 14, 16, and 18 were determined using the thermogravimetric method. An internally consistent set of experimental data and vaporization enthalpies at 540 K was obtained. Vaporization enthalpies at 540 K have shown a linear dependence on the chain length of the alkyl-imidazolium cation in agreement with the experimental results measured previously with a quartz crystal microbalance. Ambiguity of Δ l g C pm o -values required for the extrapolation of experimental vaporization enthalpies to the reference temperature 298 K has been discussed.

  3. Calorimetric measurement of the enthalpy of extraction of uranyl nitrate by tri-n-amyl phosphate

    International Nuclear Information System (INIS)

    Srinivasan, T.G.; Vasudeva Rao, P.R.; Venugopal, V.; Sood, D.D.

    2002-01-01

    Enthalpy of extraction of uranyl nitrate by tri n-amyl phosphate (TAP) and its solutions in n-dodecane has been directly measured by solution calorimetry for the first time. Measurements have been made at 303±1 K, in both forward as well as the reverse extraction modes. The enthalpies of the accompanying reactions such as the dilution of the uranyl nitrate in the aqueous phase, the hydration of TAP, the mixing of TAP and n-dodecane, the mixing of the metal-solvate (UO 2 (NO 3 ) 2 ·2TAP) and n-dodecane and mixing of the metal-solvate and TAP have also been independently measured and used to derive both the equilibrium state enthalpies and the standard state enthalpies for the extraction. Two distinct standard states have been used for the organic phase, viz., 1) all solutes infinitely diluted in diluent (ΔH*) and 2) all solutes infinitely diluted in the water saturated extractant (ΔH 0 ). The results have been compared with the enthalpies of extraction measured by employing the temperature dependence of the distribution ratio as well as calorimetry reported in the literature for extraction of uranyl nitrate by TAP and TBP. (author)

  4. Standard molar enthalpies of formation of 2-furancarbonitrile, 2-acetylfuran, and 3-furaldehyde

    International Nuclear Information System (INIS)

    Ribeiro da Silva, Manuel A.V.; Amaral, Luisa M.P.F.

    2009-01-01

    The standard (p 0 = 0.1 MPa) molar energies of combustion of 2-furancarbonitrile, 2-acetylfuran, and 3-furaldehyde were measured by static bomb combustion calorimetry; the Calvet high-temperature microcalorimetry was used to measure the enthalpies of vaporization of these liquid compounds. The standard molar enthalpies of formation of the three compounds, in the gaseous phase, at T = 298.15 K, have been derived from the corresponding standard molar enthalpies of formation in the liquid phase and the standard molar enthalpies of phase transition, as (106.8 ± 1.1) kJ . mol -1 , -(207.4 ± 1.3) kJ . mol -1 , and -(151.9 ± 1.1) kJ . mol -1 , for 2-furancarbonitrile, 2-acetylfuran, and 3-furaldehyde, respectively. Standard molar enthalpies of formation are discussed in terms of the isomerization ortho meta. Enthalpic increment values of the introduction of the functional groups -CN, -CHO, and -COCH 3 were also compared with some other heterocycles; i.e. thiophene and pyridine

  5. Enthalpies of formation of UAl1 and UAl3 by calorimetry

    International Nuclear Information System (INIS)

    Nagarajan, K.; Babu, R.; Mathews, C.K.

    1993-01-01

    Enthalpies of formation of the intermetallic compounds UAl 4 and UAl 3 at 298.15 K were determined by high temperature solution calorimetry in which liquid aluminium was used as the solvent. The thermal effects of dissolution of UAl 4 , UAl 3 and U in liquid aluminium were measured in separate experiments by dropping the samples held at the ambient temperature into liquid aluminium maintained at 980 K in the calorimeter. The thermal effects of dissolution of these samples at infinite dilution in liquid aluminium were derived from these measurements and based on this data the enthalpies of formation of UAl 4 and UAl 3 at 298.15 K were computed. The values obtained are ΔH f,298.15 (UAl 4 )=-126.5±13.3 kJ mol -1 and ΔH f,298.15 (UAl 3 )=-118.1±8.2 kJ mol -1 . The integral enthalpies of formation of U-Al alloys at 978 K, 1078 K and 1094 K were measured by dropping U samples maintained at the ambient temperature into liquid aluminium in the calorimeter at the experimental temperature. From the integral enthalpies of formation of U-Al alloys in the two phase regions, {U-Al}+ 4 > and {U-Al}+ 3 >, the enthalpies of formation of UAl 4 and UAl 3 , respectively, at the temperatures of measurement were derived. These results are discussed in comparison with the literature data. (orig.)

  6. Beyond Lecture and Non-Lecture Classrooms: LA-student interactions in Active Learning Classrooms

    Science.gov (United States)

    Gonzalez, Dayana; Kornreich, Hagit; Rodriguez, Idaykis; Monslave, Camila; Pena-Flores, Norma

    Our expanded multi-site study on active learning classrooms supported by Learning Assistants (LAs) aims to understand the connections between three classroom elements: the activity, student learning, and how LAs support the learning process in the classroom. At FIU, LAs are used in a variety of active learning settings, from large auditorium settings to studio classroom with movable tables. Our study uses the COPUS observation protocol as a way to characterize LAs behaviors in these classrooms. With a focus on LA-student interactions, our analysis of how LAs interact with students during a 'learning session' generated new observational codes for specific new categories of LA roles. Preliminary results show that LAs spend more time interacting with students in some classes, regardless of the classroom setting, while in other classrooms, LA-student interactions are mostly brief. We discuss how LA-student interactions contribute to the dynamics and mechanism of the socially shared learning activity.

  7. Temperature dependences of saturated vapor pressure and the enthalpy of vaporization of n-pentyl esters of dicarboxylic acids

    Science.gov (United States)

    Portnova, S. V.; Krasnykh, E. L.; Levanova, S. V.

    2016-05-01

    The saturated vapor pressures and enthalpies of vaporization of n-pentyl esters of linear C2-C6 dicarboxylic acids are determined by the transpiration method in the temperature range of 309.2-361.2 K. The dependences of enthalpies of vaporization on the number of carbon atoms in the molecule and on the retention indices have been determined. The predictive capabilities of the existing calculation schemes for estimation of enthalpy of vaporization of the studied compounds have been analyzed.

  8. Enthalpy increment measurements of Sr3Zr2O7(s) and Sr4Zr3O10(s)

    International Nuclear Information System (INIS)

    Banerjee, A.; Dash, S.; Prasad, R.; Venugopal, V.

    1998-01-01

    Enthalpy increment measurements on Sr 3 Zr 2 O 7 (s) and Sr 4 Zr 3 O 10 (s) were carried out using a Calvet micro-calorimeter. The enthalpy increment values were least squares analyzed with the constraints that H 0 (T)-H 0 (298.15 K) at 298.15 K equals to zero and C p 0 (298.15 K) equals to the estimated value. The dependence of enthalpy increment with temperature is given. (orig.)

  9. Formation enthalpies of Al–Fe–Zr–Nd system calculated by using geometric and Miedema's models

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Lei [Department of Mathematics and Information Science, Guangxi College of Education, Nanning 530023 (China); Wang, Rongcheng; Tao, Xiaoma; Guo, Hui; Chen, Hongmei [College of Physical Science and Technology, Guangxi University, Nanning 530004 (China); Ouyang, Yifang, E-mail: ouyangyf@gxu.edu.cn [College of Physical Science and Technology, Guangxi University, Nanning 530004 (China)

    2015-04-15

    Formation enthalpy is important for the phase stability and amorphous forming ability of alloys. The formation enthalpies of Fe{sub 17}RE{sub 2} (RE=Ce, Pr, Nd, Gd and Er) obtained by Miedema's theory are in good agreement with those of the experiments. The dependence of formation enthalpy on concentration of Al for intermetallic (Al{sub x}Fe{sub 1−x}){sub 17}Nd{sub 2} have been calculated by Miedema's theory and the geometric model. The solid solubility of Al in (Al{sub x}Fe{sub 1−x}){sub 17}Nd{sub 2} is coincident with the concentration dependence of formation enthalpy. The mixing enthalpies of liquid alloys and formation enthalpies of alloys for Al–Fe–Zr–Nd system have been predicted. The calculated mixing enthalpy indicates that the adding of Fe or Nd decreases monotonously the magnitude of enthalpy. The formation enthalpies of Al–Fe–Zr–Nd system indicate that the shape of the enthalpy contour map changes when the content of Al is less than 50.0 at% and then it remains unchanged except the decrease of magnitude. The formation enthalpy of Al–Fe–Zr–Nd increases with the increase of Fe and/or Nd content. The negative formation enthalpy indicates that Al–Fe–Zr–Nd system has higher amorphous forming ability and wide amorphous forming range. The certain contents of Zr and/or Al are beneficial for the formation of Al–Fe–Zr–Nd intermetallics.

  10. Enthalpies of Formation of Transition Metal Diborides: A First Principles Study

    Directory of Open Access Journals (Sweden)

    Catherine Colinet

    2015-11-01

    Full Text Available The enthalpies of formation of transition metals diborides in various structures have been obtained from density functional theory (DFT calculations in order to determine the ground state at T = 0 K and p = 0. The evolution of the enthalpies of formation along the 3D, 4D, and 5D series has been correlated to the considered crystal structures. In the whole, the calculated values of the enthalpies of formation of the diborides in their ground state are in good agreement with the experimental ones when available. The calculated values of the lattice parameters at T = 0 K of the ground state agree well with the experimental values. The total and partial electronic densities of states have been computed. Special features of the transition metal electronic partial density of states have been evidenced and correlated to the local environment of the atoms.

  11. Standard enthalpy of formation of Sm6UO12 acid dissolution calorimetry

    International Nuclear Information System (INIS)

    Venkata Krishnan, R.; Jogeswararao, G.; Ananthasivan, K.

    2016-01-01

    The standard molar enthalpies of formation of Δ f (298 K) of Sm 6 UO 12 have been determined by using an indigenously developed isoperibol acid solution calorimeter. The water equivalent of this calorimeter was determined by electrical calibration. The accuracy of measurement were determined by using standard materials KCl and tris(hydroxyl methyl) amino-methane (TRIS) and was found to be within ±2%. The enthalpies of solution at 298 K of Sm 2 O 3 , UO 3 and Sm 6 UO 12 were measured by using this calorimeter. From these experimental results the enthalpies of formation of Sm 6 UO 12 at 298 K were computed by using Hess's law of summation. (author)

  12. Experimental standard molar enthalpies of formation of some 4-alkoxybenzoic acids

    International Nuclear Information System (INIS)

    Ribeiro da Silva, Manuel A.V.; Lobo Ferreira, Ana I.M.C.; Maciel, Fabrice M.

    2010-01-01

    The present work is part of a research program on the energetics of the linear 4-n-alkoxybenzoic acids, aiming the study of the enthalpic effect of the introduction of an alkoxy chain in the position 4- of the benzoic acid ring. In this work, we present the results of the thermochemical research on 4-n-alkoxybenzoic acids with the alkoxy chain length n = 2, 4, and 8. The standard (p 0 =0.1MPa) molar enthalpy of formation of crystalline 4-ethoxybenzoic acid, 4-butoxybenzoic acid, and 4-(octyloxy)benzoic acid was measured, at T = 298.15 K, by static-bomb calorimetry. These values, combined with the values of standard molar enthalpies of sublimation, were used to derive the standard molar enthalpies of formation in the gaseous phase.

  13. Isothermogravimetric determination of the enthalpies of vaporization of 1-alkyl-3-methylimidazolium ionic liquids.

    Science.gov (United States)

    Luo, Huimin; Baker, Gary A; Dai, Sheng

    2008-08-21

    Vaporization enthalpies for two series of ionic liquids (ILs) composed of 1- n-alkyl-3-methylimidazolium cations, [Imm1+] (m=2, 3, 4, 6, 8, or 10), paired with either the bis(trifluoromethanesulfonyl)amide, [Tf2N-], or the bis(perfluoroethylsulfonyl)amide anion, [beti-], were determined using a simple, convenient, and highly reproducible thermogravimetric approach, and from these values, Hildebrand solubility parameters were estimated. Our results reveal two interesting and unanticipated outcomes: (i) methylation at the C2 position of [Imm1+] affords a significantly higher vaporization enthalpy; (ii) in all cases, the [beti-] anion served to lower the enthalpy of vaporization relative to [Tf2N-]. The widespread availability of the apparatus required for these measurements coupled with the ease of automation suggests the broad potential of this methodology for determining this critical parameter in a multitude of ILs.

  14. The enthalpies of formation of neutral and charged components of saturated vapor over europium dichloride

    International Nuclear Information System (INIS)

    Pogrebnoj, A.M.; Kudin, L.S.

    2003-01-01

    Composition of saturated vapor over europium dichloride was studied by the method of high-temperature mass spectrometry in the temperature range of 1154 - 1267 K. For neutral components of the vapor, represented by monomer and dimer molecules, partial pressures were determined. Enthalpies of sublimation of europium dichloride Δ s H 0 (298 K) as monomers (338 ± 9) and dimers (407 ± 20 kJ/mol) were calculated. Equilibrium constants of ion-molecular and ion-ionic reactions were measured, their enthalpies being ascertained. Enthalpies of formation of molecules and ions Δ f H 0 (298 K) were calculated: -486 ± 11 (EuCl 2 ), -1242 ± 22 (Eu 2 Cl 4 ), 1 ± 12 (Eu 2 Cl 2 + ), -347 ± 20 (Eu 2 Cl 3 + ), -1111 ± 42 (Eu 3 Cl 5 + ), -975 ± 20 (EuCl 3 - ), -1309 ± 17(EuCl 4 - ), -1734 ± 20 (Eu 2 Cl 5 - ) kJ/mol [ru

  15. Enthalpies of mixing in the ternary system aluminium chloride - potassium chloride - aluminium chloride monoamine

    Energy Technology Data Exchange (ETDEWEB)

    Hatem, G.; Gaune-Escard, M.; Bros, J.P. (Aix-Marseille-2 Univ., 13 - Marseille (France). Centre de Saint Jerome); Ostvold, T. (Norges Tekniske Hoegskole, Trondheim (Norway). Inst. for Uorganisk Kjemi)

    1988-06-01

    Quasi binary enthalpy of mixing experiments have been performed in the ternary liquid system AlCl{sub 3}-AlCl{sub 3}NH{sub 3}-KCl by mixing AlCl{sub 3} + KCl with AlCl{sub 3}NH{sub 3} keeping the ratio X{sub AlCl3}/X{sub KCl} = 1.125, 1.5 and 2.0, respectively. At X{sub AlCl3}NH{sub 3} = 0.5 and T = 270deg C the enthalpies of mixing were {approx equal} -430 J mol{sup -1} for all the quasi-binaries studied. The new enthalpy data are not fully consistent with published vapour pressure data and thermodynamic model calculations. (orig.).

  16. Vapour pressure and enthalpy of vaporization of aliphatic poly-amines

    International Nuclear Information System (INIS)

    Efimova, Anastasia A.; Emel'yanenko, Vladimir N.; Verevkin, Sergey P.; Chernyak, Yury

    2010-01-01

    Molar enthalpies of vaporization of aliphatic poly-amines: 1,4-dimethylpiperazine [106-58-1], 1-(2-aminoethyl)-piperazine, [140-31-8], 1-(2-aminoethyl)-4-methyl-piperazine [934-98-5], and triethylenetetramine [112-24-3] were obtained from the temperature dependence of the vapour pressure measured by the transpiration method. A large number of the primary experimental results on temperature dependences of vapour pressures of the parent compounds have been collected from the literature and have been treated uniformly in order to derive vaporization enthalpies of poly-amines at the reference temperature 298.15 K. An internal consistency check was performed on enthalpy of vaporization values for poly-amines studied in this work.

  17. Active Learning for Autonomous Intelligent Agents: Exploration, Curiosity, and Interaction

    OpenAIRE

    Lopes, Manuel; Montesano, Luis

    2014-01-01

    In this survey we present different approaches that allow an intelligent agent to explore autonomous its environment to gather information and learn multiple tasks. Different communities proposed different solutions, that are in many cases, similar and/or complementary. These solutions include active learning, exploration/exploitation, online-learning and social learning. The common aspect of all these approaches is that it is the agent to selects and decides what information to gather next. ...

  18. Social TV: How Social Media Activity Interacts With TV Advertising

    OpenAIRE

    Fossen Beth L.; Schweidel David A.

    2017-01-01

    Social TV is the simultaneous consumption of television alongside social media chatter about the programming. This topic is highly relevant for marketers. Usually it is considered as a bad thing for TV advertisers. While there can be distraction from the ads, marketers can also benefit from positive effects. Consumers’ multiscreen activities can be used to attract more viewers, to leverage TV campaigns and to increase sales. This chatter creates free exposure for the brand online, extends the...

  19. Ionic liquids. Combination of combustion calorimetry with high-level quantum chemical calculations for deriving vaporization enthalpies.

    Science.gov (United States)

    Emel'yanenko, Vladimir N; Verevkin, Sergey P; Heintz, Andreas; Schick, Christoph

    2008-07-10

    In this work, the molar enthalpies of formation of the ionic liquids [C2MIM][NO3] and [C4MIM][NO3] were measured by means of combustion calorimetry. The molar enthalpy of fusion of [C2MIM][NO3] was measured using differential scanning calorimetry. Ab initio calculations of the enthalpy of formation in the gaseous phase have been performed for the ionic species using the G3MP2 theory. We have used a combination of traditional combustion calorimetry with modern high-level ab initio calculations in order to obtain the molar enthalpies of vaporization of a series of the ionic liquids under study.

  20. Activities Contributing a Great Deal to the Students' Interactive Skills in Foreign Language Classes

    Science.gov (United States)

    Asatryan, Susanna

    2016-01-01

    While teaching speaking it is desired to provide a rich environment in class for meaningful communication to take place. With this aim, various speaking activities can contribute a great deal to students in developing their interactive skills necessary for life. These activities make students active in the learning process and at the same time…

  1. Molecular simulation of excess isotherm and excess enthalpy change in gas-phase adsorption.

    Science.gov (United States)

    Do, D D; Do, H D; Nicholson, D

    2009-01-29

    We present a new approach to calculating excess isotherm and differential enthalpy of adsorption on surfaces or in confined spaces by the Monte Carlo molecular simulation method. The approach is very general and, most importantly, is unambiguous in its application to any configuration of solid structure (crystalline, graphite layer or disordered porous glass), to any type of fluid (simple or complex molecule), and to any operating conditions (subcritical or supercritical). The behavior of the adsorbed phase is studied using the partial molar energy of the simulation box. However, to characterize adsorption for comparison with experimental data, the isotherm is best described by the excess amount, and the enthalpy of adsorption is defined as the change in the total enthalpy of the simulation box with the change in the excess amount, keeping the total number (gas + adsorbed phases) constant. The excess quantities (capacity and energy) require a choice of a reference gaseous phase, which is defined as the adsorptive gas phase occupying the accessible volume and having a density equal to the bulk gas density. The accessible volume is defined as the mean volume space accessible to the center of mass of the adsorbate under consideration. With this choice, the excess isotherm passes through a maximum but always remains positive. This is in stark contrast to the literature where helium void volume is used (which is always greater than the accessible volume) and the resulting excess can be negative. Our definition of enthalpy change is equivalent to the difference between the partial molar enthalpy of the gas phase and the partial molar enthalpy of the adsorbed phase. There is no need to assume ideal gas or negligible molar volume of the adsorbed phase as is traditionally done in the literature. We illustrate this new approach with adsorption of argon, nitrogen, and carbon dioxide under subcritical and supercritical conditions.

  2. Interaction of microtubules with active principles of Xanthium strumarium.

    Science.gov (United States)

    Menon, G S; Kuchroo, K; Dasgupta, D

    2001-01-01

    Indigenous variety of Xanthium strumarium (X. strumarium) was screened for its antimitotic activity using the microtubule-tubulin system isolated from mammalian tissue. A preliminary phytochemical screening of the whole extracts of the plant was carried out followed by partial purification of the whole extract of X.strumarium. The separated fractions obtained were identified and used for in vitro polymerization studies. The whole as well as partially separated chemical constituents of X. strumarium showed effective inhibition of tubulin polymerization. The results thus suggest that X. strumarium may possess antimitotic components.

  3. Calibrated and Interactive Modelling of Form-Active Hybrid Structures

    DEFF Research Database (Denmark)

    Quinn, Gregory; Holden Deleuran, Anders; Piker, Daniel

    2016-01-01

    Form-active hybrid structures (FAHS) couple two or more different structural elements of low self weight and low or negligible bending flexural stiffness (such as slender beams, cables and membranes) into one structural assembly of high global stiffness. They offer high load-bearing capacity...... software packages which introduce interruptions and data exchange issues in the modelling pipeline. The mechanical precision, stability and open software architecture of Kangaroo has facilitated the development of proof-of-concept modelling pipelines which tackle this challenge and enable powerful...... materially-informed sketching. Making use of a projection-based dynamic relaxation solver for structural analysis, explorative design has proven to be highly effective....

  4. Entertainment Capture through Heart Rate Activity in Physical Interactive Playgrounds

    DEFF Research Database (Denmark)

    Yannakakis, Georgios; Hallam, John; Lund, Henrik Hautop

    2008-01-01

    children’s physiological signals, an estimator of the degree to which games provided by the playground engage the players. For this purpose children’s heart rate (HR) signals, and their expressed preferences of how much “fun” particular game variants are, are obtained from experiments using games...... that predict reported entertainment preferences given HR features. These models are expressed as artificial neural networks and are demonstrated and evaluated on two Playware games and two control tasks requiring physical activity. The best network is able to correctly match expressed preferences in 64...

  5. APPLICATION OF INTERACTIVE ONLINE SIMULATIONS IN THE PHYSICS LABORATORY ACTIVITIES

    Directory of Open Access Journals (Sweden)

    Nina P. Dementievska

    2013-09-01

    Full Text Available Physics teachers should have professional competences, aimed at the use of online technologies associated with physical experiments. Lack of teaching materials for teachers in Ukrainian language leads to the use of virtual laboratories and computer simulations by traditional methods of education, not by the latest innovative modern educational technology, which may limit their use and greatly reduce their effectiveness. Ukrainian teaching literature has practically no information about the assessment of competencies, research skills of students for the laboratory activities. The aim of the article is to describe some components of instructional design for the Web site with simulations in school physical experiments and their evaluation.

  6. Observations of Children’s Interactions with Teachers, Peers, and Tasks across Preschool Classroom Activity Settings

    OpenAIRE

    Booren, Leslie M.; Downer, Jason T.; Vitiello, Virginia E.

    2012-01-01

    This descriptive study examined classroom activity settings in relation to children’s observed behavior during classroom interactions, child gender, and basic teacher behavior within the preschool classroom. 145 children were observed for an average of 80 minutes during 8 occasions across 2 days using the inCLASS, an observational measure that conceptualizes behavior into teacher, peer, task, and conflict interactions. Findings indicated that on average children’s interactions with teachers w...

  7. Oxidation potentials, Gibbs energies, enthalpies and entropies of actinide ions in aqueous solutions

    International Nuclear Information System (INIS)

    1977-01-01

    The values of the Gibbs energy, enthalpy, and entropy of different actinide ions, thermodynamic characteristics of the processes of hydration of these ions, and the presently known ionization potentials of actinides are given. The enthalpy and entropy components of the oxidation potentials of actinide elements are considered. The curves of the dependence of the Gibbs energy of ion formation on the atomic number of the element and the Frost diagrams are analyzed. The diagram proposed by Frost represents the graphical dependence of the Gibbs energy of hydrated ions on the degree of oxidation of the element. Using the Frost diagram it is easy to establish whether a given ion is stable to disproportioning

  8. Effect of the initial stage of annealing on modeling of enthalpy relaxation in a hyperquenched glass

    DEFF Research Database (Denmark)

    Zhang, Yanfei; Guo, Xiaoju; Yue, Yuanzheng

    2013-01-01

    One of the major challenges in glass relaxation study is to establish a universal model describing the enthalpy relaxation in both the hyperquenched glass (HQG) (i.e., far from equilibrium) and the partially annealed hyperquenched glass(AHQG). In particular, the detailed features of the enthalpy ...... proposed composite relaxation function [L. Hornboell, et al., Chem. Phys. Lett. 1-3 (2010) 37] is a reasonable approach for describing those features. In addition, our modeling results imply that the structural heterogeneity plays a crucial role in relaxation of HQG....

  9. Stimulating parent-child interaction through storytelling activities of a family literacy program

    NARCIS (Netherlands)

    Teepe, R.C.; Molenaar, I.; Oostdam, R.J.; Verhoeven, L.T.W.

    2017-01-01

    Preschool vocabulary knowledge develops mainly informally via parent-child interaction. Family literacy programs (FLP’s) aim to promote children's vocabulary by supporting parent-child interaction quantity and quality. In addition to traditional storytelling activities that are part of FLP's

  10. Hospital's activity-based financing system and manager-physician [corrected] interaction.

    Science.gov (United States)

    Crainich, David; Leleu, Hervé; Mauleon, Ana

    2011-10-01

    This paper examines the consequences of the introduction of an activity-based reimbursement system on the behavior of physicians and hospital's managers. We consider a private for-profit sector where both hospitals and physicians are initially paid on a fee-for-service basis. We show that the benefit of the introduction of an activity-based system depends on the type of interaction between managers and physicians (simultaneous or sequential decision-making games). It is shown that, under the activity-based system, a sequential interaction with physician leader could be beneficial for both agents in the private sector. We further model an endogenous timing game à la Hamilton and Slutsky (Games Econ Behav 2: 29-46, 1990) in which the type of interaction is determined endogenously. We show that, under the activity-based system, the sequential interaction with physician leader is the unique subgame perfect equilibrium.

  11. Interaction Activities in the Foreign Classroom, or How to Grow a Tulip-Rose

    Science.gov (United States)

    Paulston, Christina Bratt; Selekman, Howard R.

    1976-01-01

    A report is made on the use of foreign language for spontaneous communication in an elementary language class. Four correction-free, peer communicative/interaction activities are outlined according to procedures, objectives, and evaluations. (Author/RM)

  12. SNPs in PPARG associate with type 2 diabetes and interact with physical activity

    DEFF Research Database (Denmark)

    Oskari Kilpeläinen, Tuomas; Lakka, Timo A; Laaksonen, David E

    2008-01-01

    To study the associations of seven single-nucleotide polymorphisms (SNPs) in the peroxisome proliferator-activated receptor gamma (PPARG) gene with the conversion from impaired glucose tolerance (IGT) to type 2 diabetes (T2D), and the interactions of the SNPs with physical activity (PA).......To study the associations of seven single-nucleotide polymorphisms (SNPs) in the peroxisome proliferator-activated receptor gamma (PPARG) gene with the conversion from impaired glucose tolerance (IGT) to type 2 diabetes (T2D), and the interactions of the SNPs with physical activity (PA)....

  13. Social TV: How Social Media Activity Interacts With TV Advertising

    Directory of Open Access Journals (Sweden)

    Fossen Beth L.

    2017-11-01

    Full Text Available Social TV is the simultaneous consumption of television alongside social media chatter about the programming. This topic is highly relevant for marketers. Usually it is considered as a bad thing for TV advertisers. While there can be distraction from the ads, marketers can also benefit from positive effects. Consumers’ multiscreen activities can be used to attract more viewers, to leverage TV campaigns and to increase sales. This chatter creates free exposure for the brand online, extends the reach of television ad campaigns to the online space, and offers real-time feedback to advertisers on how their ads are being received. To take advantage of social TV, marketers need to develop a social media and ad design strategy for TV shows. Not every “social show” is good for them. Many programs receive a high volume of program-related chatter at the expense of advertiser-related word-of-mouth, but some programs generate high levels of online conversations that can also benefit their advertisers. Marketers are well served to identify those programs that are conducive to advertiser-related chatter. Also, specific ad designs can further encourage buzz.

  14. Situational Motivation and Perceived Intensity: Their Interaction in Predicting Changes in Positive Affect from Physical Activity

    OpenAIRE

    Eva Guérin; Michelle S. Fortier

    2012-01-01

    There is evidence that affective experiences surrounding physical activity can contribute to the proper self-regulation of an active lifestyle. Motivation toward physical activity, as portrayed by self-determination theory, has been linked to positive affect, as has the intensity of physical activity, especially of a preferred nature. The purpose of this experimental study was to examine the interaction between situational motivation and intensity [i.e., ratings of perceived exertion (RPE)] i...

  15. A 2D suspension of active agents: the role of fluid mediated interactions

    International Nuclear Information System (INIS)

    Behmadi, Hojjat; Najafi, Ali; Fazli, Zahra

    2017-01-01

    Taking into account both the Vicsek short-range ordering and the far-field hydrodynamic interactions mediated by the ambient fluid, we investigate the role of long-range interactions in the ordering phenomena in a quasi 2-dimensional active suspension. By studying the number fluctuations, the velocity correlation functions and cluster size distribution function, we show that depending on the number density of swimmers and the strength of noise, the hydrodynamic interactions can have significant effects in a suspension. For a fixed value of noise, at larger density of particles, long-range interactions enhance the particle pairing and cluster formation in the system. (paper)

  16. Learning from instructional explanations: effects of prompts based on the active-constructive-interactive framework.

    Science.gov (United States)

    Roelle, Julian; Müller, Claudia; Roelle, Detlev; Berthold, Kirsten

    2015-01-01

    Although instructional explanations are commonly provided when learners are introduced to new content, they often fail because they are not integrated into effective learning activities. The recently introduced active-constructive-interactive framework posits an effectiveness hierarchy in which interactive learning activities are at the top; these are then followed by constructive and active learning activities, respectively. Against this background, we combined instructional explanations with different types of prompts that were designed to elicit these learning activities and tested the central predictions of the active-constructive-interactive framework. In Experiment 1, N = 83 students were randomly assigned to one of four combinations of instructional explanations and prompts. To test the active learning hypothesis, the learners received either (1) complete explanations and engaging prompts designed to elicit active activities or (2) explanations that were reduced by inferences and inference prompts designed to engage learners in constructing the withheld information. Furthermore, in order to explore how interactive learning activities can be elicited, we gave the learners who had difficulties in constructing the prompted inferences adapted remedial explanations with either (3) unspecific engaging prompts or (4) revision prompts. In support of the active learning hypothesis, we found that the learners who received reduced explanations and inference prompts outperformed the learners who received complete explanations and engaging prompts. Moreover, revision prompts were more effective in eliciting interactive learning activities than engaging prompts. In Experiment 2, N = 40 students were randomly assigned to either (1) a reduced explanations and inference prompts or (2) a reduced explanations and inference prompts plus adapted remedial explanations and revision prompts condition. In support of the constructive learning hypothesis, the learners who received

  17. Preferential interactions and the effect of protein PEGylation

    DEFF Research Database (Denmark)

    Holm, Louise Stenstrup; Thulstrup, Peter Waaben; Kasimova, Marina Robertovna

    2015-01-01

    enthalpy was decreased to half the value for PEGylated lysozyme. The ratio between calorimetric and van't Hoff enthalpy suggests that our PEGylated lysozyme is a dimer. CONCLUSION/SIGNIFICANCE: The PEGylated model protein displayed similar stability responses to the addition of preferentially active...

  18. Does serotonin influence aggression? Comparing regional activity before and during social interaction

    DEFF Research Database (Denmark)

    Summers, C.H.; Korzan, W.J.; Lukkes, J.L.

    2005-01-01

    Serotonin is widely believed to exert inhibitory control over aggressive behavior and intent. In addition, a number of studies of fish, reptiles, and mammals, including the lizard Anolis carolinensis, have demonstrated that serotonergic activity is stimulated by aggressive social interaction...... in both dominant and subordinate males. As serotonergic activity does not appear to inhibit agonistic behavior during combative social interaction, we investigated the possibility that the negative correlation between serotonergic activity and aggression exists before aggressive behavior begins. To do......, where low serotonergic activity may help promote aggression, agonistic behavior also stimulates the greatest rise in serotonergic activity among the most aggressive males, most likely as a result of the stress associated with social interaction....

  19. Direct observation of children's preferences and activity levels during interactive and online electronic games.

    Science.gov (United States)

    Sit, Cindy H P; Lam, Jessica W K; McKenzie, Thomas L

    2010-07-01

    Interactive electronic games have recently been popularized and are believed to help promote children's physical activity (PA). The purpose of the study was to examine preferences and PA levels during interactive and online electronic games among overweight and nonoverweight boys and girls. Using a modification of the SOFIT, we systematically observed 70 Hong Kong Chinese children (35 boys, 35 girls; 50 nonoverweight, 20 overweight), age 9 to 12 years, during 2 60-minute recreation sessions and recorded their game mode choices and PA levels. During Session One children could play either an interactive or an online electronic bowling game and during Session Two they could play an interactive or an online electronic running game. Children chose to play the games during 94% of session time and split this time between interactive (52%) and online (48%) versions. They engaged in significantly more moderate-to-vigorous physical activity (MVPA) during interactive games than their online electronic versions (70% vs. 2% of game time). Boys and nonoverweight children expended relatively more energy during the interactive games than girls and overweight children, respectively. New-generation interactive games can facilitate physical activity in children, and given the opportunity children may select them over sedentary versions.

  20. The Calculation of Standard Enthalpies of Formation of Alkanes: Illustrating Molecular Mechanics and Spreadsheet Programs

    Science.gov (United States)

    Hawk, Eric Leigh

    1999-02-01

    How group increment methods may be used to predict standard enthalpies of formation of alkanes is outlined as an undergraduate computational chemistry experiment. The experiment requires input and output data sets. Although users may create their own data sets, both sets are provided. The input data set contains experimentally determined gas-phase standard enthalpies of formation and calculated steric energies for 10 alkanes. The steric energy for an alkane is calculated via a Molecular Mechanics approach employing Allinger's MM3 force field. Linear regression analysis on data contained in the input data set generates the coefficients that are used with the output data set to calculate standard enthalpies of formation for 15 alkanes. The average absolute error for the calculated standard enthalpies of formation is 1.22 kcal/mol. The experiment is highly suited to those interested in incorporating more computational chemistry in their curricula. In this regard, it is ideally suited for a physical chemistry laboratory, but it may be used in an organic chemistry course as well.

  1. Enthalpy-based equation of state for highly porous materials employing modified soft sphere fluid model

    Science.gov (United States)

    Nayak, Bishnupriya; Menon, S. V. G.

    2018-01-01

    Enthalpy-based equation of state based on a modified soft sphere model for the fluid phase, which includes vaporization and ionization effects, is formulated for highly porous materials. Earlier developments and applications of enthalpy-based approach had not accounted for the fact that shocked states of materials with high porosity (e.g., porosity more than two for Cu) are in the expanded fluid region. We supplement the well known soft sphere model with a generalized Lennard-Jones formula for the zero temperature isotherm, with parameters determined from cohesive energy, specific volume and bulk modulus of the solid at normal condition. Specific heats at constant pressure, ionic and electronic enthalpy parameters and thermal excitation effects are calculated using the modified approach and used in the enthalpy-based equation of state. We also incorporate energy loss from the shock due to expansion of shocked material in calculating porous Hugoniot. Results obtained for Cu, even up to initial porosities ten, show good agreement with experimental data.

  2. Enthalpy of mixing of liquid Cu-Fe-Hf alloys at 1873 K

    Energy Technology Data Exchange (ETDEWEB)

    Agraval, Pavel; Turchanin, Mikhail [Donbass State Engineering Academy, Kramatorsk (Ukraine). Metallurgical Dept.; Dreval, Liya [Donbass State Engineering Academy, Kramatorsk (Ukraine). Metallurgical Dept.; Materials Science International Services GmbH (MSI), Stuttgart (Germany)

    2016-12-15

    In the ternary Cu-Fe-Hf system, the mixing enthalpies of liquid alloys were investigated at 1873 K using a high-temperature isoperibolic calorimeter. The experiments were performed along the sections x{sub Cu}/x{sub Fe} = 3/1, 1/1 at x{sub Hf} = 0-0.47 and along the section x{sub Cu}/x{sub Fe} = 1/3 at x{sub Hf} = 0-0.13. The limiting partial enthalpies of mixing of undercooled liquid hafnium in liquid Cu-Fe alloys, Δ{sub mix} anti H{sub Hf}{sup ∞}, are (-122 ± 9) kJ mol{sup -1} (section x{sub Cu}/x{sub Fe} = 3/1), (-106 ± 9) kJ mol{sup -1} (section x{sub Cu}/x{sub Fe} = 1/1), and (-105 ± 2) kJ mol{sup -1} (section x{sub Cu}/x{sub Fe} = 1/3). In the investigated composition range, the integral mixing enthalpies are sign-changing. For the integral mixing enthalpy, an analytical expression was obtained by the least squares fit of the experimental results using the Redlich-Kister-Muggianu polynomial.

  3. Enthalpies of mixing in binary liquid alloys of lutetium with 3d metals

    Energy Technology Data Exchange (ETDEWEB)

    Ivanov, Michael; Berezutski, Vadim [National Academy of Sciences, Kyiv (Ukraine). I. Frantsevich Institute for Problems of Materials Science; Usenko, Natalia; Kotova, Natalia [Taras Shevchenko National Univ., Kyiv (Ukraine). Dept. of Chemistry

    2017-01-15

    The enthalpies of mixing in binary liquid alloys of lutetium with chromium, cobalt, nickel and copper were determined at 1 773 - 1 947 K by isoperibolic calorimetry. The enthalpies of mixing in the Lu-Cr melts (measured up to 40 at.% Cr) demonstrate endothermic effects (ΔH = 6.88 ± 0.66 kJ . mol{sup -1} at x{sub Lu} = 0.60), whereas significant exothermic enthalpies of mixing have been established within a wide composition region for the Co-Lu, Ni-Lu and Cu-Lu liquid alloys. Minimum values of the integral enthalpy of mixing are as follows: ΔH{sub min} = -23.57 ± 1.41 kJ . mol{sup -1} at x{sub Lu} = 0.38 for the Co-Lu system; ΔH{sub min} = -48.65 ± 2.83 kJ . mol{sup -1} at x{sub Lu} = 0.40 for the Ni-Lu system; ΔH{sub min} = -24.63 ± 1.52 kJ . mol{sup -1} at x{sub Lu} = 0.37 for the Cu-Lu system.

  4. The Correlation of Standard Entropy with Enthalpy Supplied from 0 to 298.15 K

    Science.gov (United States)

    Lambert, Frank L.; Leff, Harvey S.

    2009-01-01

    As a substance is heated at constant pressure from near 0 K to 298 K, each incremental enthalpy increase, dH, alters entropy by dH/T, bringing it from approximately zero to its standard molar entropy S degrees. Using heat capacity data for 32 solids and CODATA results for another 45, we found a roughly linear relationship between S degrees and…

  5. The relation between relaxed enthalpy and volume during physical aging of amorphous polymers and selenium

    Czech Academy of Sciences Publication Activity Database

    Slobodian, P.; Říha, Pavel; Rychwalski, R. W.; Emri, I.; Sáha, P.; Kubát, J.

    2006-01-01

    Roč. 42, č. 10 (2006), s. 2824-2837 ISSN 0014-3057 R&D Projects: GA AV ČR IAA2060401 Institutional research plan: CEZ:AV0Z20600510 Keywords : Enthalpy relaxation * Polymer aging Subject RIV: BJ - Thermodynamics Impact factor: 2.113, year: 2006

  6. SGC method for predicting the standard enthalpy of formation of pure compounds from their molecular structures

    International Nuclear Information System (INIS)

    Albahri, Tareq A.; Aljasmi, Abdulla F.

    2013-01-01

    Highlights: • ΔH° f is predicted from the molecular structure of the compounds alone. • ANN-SGC model predicts ΔH° f with a correlation coefficient of 0.99. • ANN-MNLR model predicts ΔH° f with a correlation coefficient of 0.90. • Better definition of the atom-type molecular groups is presented. • The method is better than others in terms of combined simplicity, accuracy and generality. - Abstract: A theoretical method for predicting the standard enthalpy of formation of pure compounds from various chemical families is presented. Back propagation artificial neural networks were used to investigate several structural group contribution (SGC) methods available in literature. The networks were used to probe the structural groups that have significant contribution to the overall enthalpy of formation property of pure compounds and arrive at the set of groups that can best represent the enthalpy of formation for about 584 substances. The 51 atom-type structural groups listed provide better definitions of group contributions than others in the literature. The proposed method can predict the standard enthalpy of formation of pure compounds with an AAD of 11.38 kJ/mol and a correlation coefficient of 0.9934 from only their molecular structure. The results are further compared with those of the traditional SGC method based on MNLR as well as other methods in the literature

  7. Standard molar enthalpies of formation of three methyl-pyrazole derivatives

    International Nuclear Information System (INIS)

    Ribeiro da Silva, Manuel A.V.; Cabral, Joana I.T.A.

    2012-01-01

    Highlights: ► Combustion calorimetry was used to determine Δ f H m ∘ (cr) of methyl-pyrazole derivatives. ► Vapour pressures were determined by the Knudsen mass-loss effusion technique. ► Gas-phase Δ f H m ∘ of the studied compounds have been derived. - Abstract: The standard (p ° = 0.1 MPa) molar enthalpies of formation of the crystalline 3-methyl-1-pyrazolecarboxamide; 3-methyl-3-pyrazoline-5-one; and 4-methyl-2-pyrazoline-5-one were derived from the standard massic energies of combustion, in oxygen, to yield CO 2 (g), H 2 O (l) and N 2 (g), at T = 298.15 K, measured by static bomb combustion calorimetry. The standard molar enthalpies of sublimation were calculated from the variation of the vapour pressures of each compound with temperature, measured by the Knudsen effusion technique. These two thermodynamic parameters yielded the standard molar enthalpies of formation of the pyrazole derivatives, in the gaseous phase, at T = 298.15 K. The derived standard molar enthalpies of formation, in gaseous state, are analyzed in terms of enthalpic increments and interpreted in terms of molecular structure.

  8. Standard molar enthalpies of formation of 2-, 3-, and 4-piperidinomethanol isomers

    International Nuclear Information System (INIS)

    Ribeiro da Silva, Manuel A.V.; Cabral, Joana I.T.A.

    2006-01-01

    The standard (p o =0.1MPa) molar energies of combustion in oxygen of 2-piperidinemethanol, 3-piperidinemethanol, and 4-piperidinemethanol, all in the crystalline phase, were measured, at T=298.15K, by static bomb calorimetry. These values were used to derive the standard molar enthalpies of combustion and the standard molar enthalpies of formation, in the condensed phase, for these compounds. Further, the standard molar enthalpies of sublimation, at T=298.15K, of these three piperidinomethanol isomers were determined by Cavet microcalorimetry. The combustion calorimetry results together with those from the Calvet microcalorimetry, were used to derive the standard molar enthalpies of formation, at T=298.15K, in the gaseous phase, of the three piperidinemethanol studied. -Δ c H m o (cr)Δ cr g H m o kJ.mol -1 kJ.mol -1 2-Piperidinemethanol3890.70+/-0.9293.02+/-0.503- Piperidinemethanol3895.3+/-1.195.9+/-1.44-Piperidinemethanol3891.3+/- 1.198.31+/-0.69

  9. Standard molar enthalpies of formation of 1-methyl-2-piperidinemethanol, 1-piperidineethanol, and 2-piperidineethanol

    International Nuclear Information System (INIS)

    Ribeiro da Silva, Manuel A.V.; Cabral, Joana I.T.A.

    2006-01-01

    The standard (p o =0.1MPa) molar enthalpies of combustion, Δ c H m o , for the liquid compounds 1-methyl-2-piperidinemethanol, 1-piperidineethanol, and 2-piperidineethanol, were measured by static bomb calorimetry, in oxygen, at T=298.15K. The standard molar enthalpies of vaporization, at T=298.15K, of these three liquid compounds were determined by Calvet microcalorimetry. -Δ c H m o (l)/(kJ.mol -1 )Δ l g H m o /(kJ.mol -1 )1-Methyl-2-piperidinemethanol4598.3+/-1.868. 22+/-0.711-Piperidineethanol4595.2+/-1.764.18+/-0.812 -Piperidineethanol4566.2+/-1.375.24+/-0.52 These values, were used to derive the standard molar enthalpies of formation of the compounds, at T=298.15K, in their liquid and gaseous phase, respectively. The derived standard molar enthalpies of formation, in the gaseous state, are analyzed in terms of enthalpic increments and interpreted in terms of molecular structure.

  10. Problem-based learning in teaching chemistry: enthalpy changes in systems

    Science.gov (United States)

    Ayyildiz, Yildizay; Tarhan, Leman

    2018-01-01

    Problem-based learning (PBL) as a teaching strategy has recently become quite widespread in especially chemistry classes. Research has found that students, from elementary through college, have many alternative conceptions regarding enthalpy changes in systems. Although there are several studies focused on identifying student alternative conceptions and misunderstandings of this subject, studies on preventing the formation of these alternative conceptions are limited.

  11. A Simple Experiment for Determining Vapor Pressure and Enthalpy of Vaporization of Water.

    Science.gov (United States)

    Levinson, Gerald S.

    1982-01-01

    Laboratory procedures, calculations, and sample results are described for a freshman chemistry experiment in which the Clausius-Clapeyron equation is introduced as a means of describing the variation of vapor pressure with temperature and for determining enthalpy of vaporization. (Author/SK)

  12. A new method for the determination of vaporization enthalpies of ionic liquids at low temperatures.

    Science.gov (United States)

    Verevkin, Sergey P; Zaitsau, Dzmitry H; Emelyanenko, Vladimir N; Heintz, Andreas

    2011-11-10

    A new method for the determination of vaporization enthalpies of extremely low volatile ILs has been developed using a newly constructed quartz crystal microbalance (QCM) vacuum setup. Because of the very high sensitivity of the QCM it has been possible to reduce the average temperature of the vaporization studies by approximately 100 K in comparison to other conventional techniques. The physical basis of the evaluation procedure has been developed and test measurements have been performed with the common ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide [C(2)mim][NTf(2)] extending the range of measuring vaporization enthalpies down to 363 K. The results obtained for [C(2)mim][NTf(2)] have been tested for thermodynamic consistency by comparison with data already available at higher temperatures. Comparison of the temperature-dependent vaporization enthalpy data taken from the literature show only acceptable agreement with the heat capacity difference of -40 J K(-1) mol(-1). The method developed in this work opens also a new way to obtain reliable values of vaporization enthalpies of thermally unstable ionic liquids.

  13. Vapor pressures and enthalpies of vaporization of a series of the linear aliphatic aldehydes

    Czech Academy of Sciences Publication Activity Database

    Verevkin, S. P.; Krasnykh, E. L.; Vasiltsova, T. V.; Koutek, Bohumír; Doubský, Jan; Heintz, A.

    2003-01-01

    Roč. 206, - (2003), s. 331-339 ISSN 0378-3812 Institutional research plan: CEZ:AV0Z4055905 Keywords : aldehydes * vapor pressure * enthalpy of vaporization Subject RIV: CC - Organic Chemistry Impact factor: 1.165, year: 2003

  14. Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates

    Czech Academy of Sciences Publication Activity Database

    Krasnykh, E. L.; Verevkin, S. P.; Koutek, Bohumír; Doubský, Jan

    2006-01-01

    Roč. 38, č. 6 (2006), s. 717-723 ISSN 0021-9614 Institutional research plan: CEZ:AV0Z40550506 Keywords : aliphatic acetates * transpiration method * vapour pressure * enthalpy of vaporization Subject RIV: CC - Organic Chemistry Impact factor: 1.842, year: 2006

  15. Estimation of formation enthalpies of vanadates by Born-Gaber cycle method

    International Nuclear Information System (INIS)

    Golovkin, B.G.

    1993-01-01

    Principle possibility of calculating Gibbs energy of ionic compound formation as a function of thermochemical radii of component ions of temperature and pressure is shown. Formula for determination of thermochemical radii of polyatomic ions is suggested. Enthalpies of formation of 81 vanadates were estimated with the use of Kapustinsky equation and Born-Gaber cycle

  16. Enthalpy measurement of lithium meta-titanate by drop calorimetry and its derived heat capacity

    International Nuclear Information System (INIS)

    Ishioka, Rika; Mukai, Keisuke; Terai, Takayuki; Suzuki, Akihiro

    2013-01-01

    Highlights: • Li 2 TiO 3 was synthesized by a neutralizing method. • Enthalpy of Li 2 TiO 3 was measured by a drop calorimeter. • Heat capacity of Li 2 TiO 3 was derived as a function of temperature. -- Abstract: Enthalpy of Li 2 TiO 3 , which was synthesized by a neutralizing method and its Li/Ti ratio was determined to be Li/Ti ratio (mol/mol) = 1.97, was measured by a drop calorimeter, and its heat capacity was derived as a function of temperature. XRD (X-ray diffraction) analysis of the sample before and after the enthalpy measurement indicated no phase change during the measurement and a single phase of Li 2 TiO 3 was observed. The enthalpy data were expressed as H(T) − H(323.17) (J/g) = 2.2 × 10 −5 ·T 2 + 1.4·T + 2.7 × 10 4 /T − 5.6 × 10 2 (373–1273 K), where T is temperature in K. The heat capacity was calculated as C p (J/g K) = 2.2 × 2 × 10 −5 ·T + 1.4–2.7 × 10 4 /T 2 by differentiating the equation by temperature. These equations have accuracy of 3%

  17. Calculation of partial enthalpies in argon-krypton mixtures by NPT molecular dynamics

    NARCIS (Netherlands)

    Sindzingre, P.; Massobrio, C.; Ciccotti, G.; Frenkel, D.

    1989-01-01

    In an earlier paper, we have indicated how, by using a particle-insertion technique, partial molar enthalpies and related quantities can be evaluated from simulations on a single state point. In the present paper we apply this method to a Lennard-Jones argon-krypton mixture. For this particular

  18. Coupling geophysical investigation with hydrothermal modeling to constrain the enthalpy classification of a potential geothermal resource.

    Science.gov (United States)

    White, Jeremy T.; Karakhanian, Arkadi; Connor, Chuck; Connor, Laura; Hughes, Joseph D.; Malservisi, Rocco; Wetmore, Paul

    2015-01-01

    An appreciable challenge in volcanology and geothermal resource development is to understand the relationships between volcanic systems and low-enthalpy geothermal resources. The enthalpy of an undeveloped geothermal resource in the Karckar region of Armenia is investigated by coupling geophysical and hydrothermal modeling. The results of 3-dimensional inversion of gravity data provide key inputs into a hydrothermal circulation model of the system and associated hot springs, which is used to evaluate possible geothermal system configurations. Hydraulic and thermal properties are specified using maximum a priori estimates. Limited constraints provided by temperature data collected from an existing down-gradient borehole indicate that the geothermal system can most likely be classified as low-enthalpy and liquid dominated. We find the heat source for the system is likely cooling quartz monzonite intrusions in the shallow subsurface and that meteoric recharge in the pull-apart basin circulates to depth, rises along basin-bounding faults and discharges at the hot springs. While other combinations of subsurface properties and geothermal system configurations may fit the temperature distribution equally well, we demonstrate that the low-enthalpy system is reasonably explained based largely on interpretation of surface geophysical data and relatively simple models.

  19. Melting point gram-atomic volumes and enthalpies of atomization for liquid elements

    International Nuclear Information System (INIS)

    Lamoreaux, R.H.

    1976-01-01

    Values of the gram-atomic volumes and enthalpies of atomization to the monatomic ideal gas state for liquid elements at their melting points are collected to facilitate predictions of the behavior of mixed systems. Estimated values are given for experimentally undetermined quantities

  20. Investigation of enthalpy and specific heat of the gallium-indium-tin eutectic alloy

    International Nuclear Information System (INIS)

    Roshchupkin, V.V.; Migaj, L.L.; Fordeeva, L.K.; Perlova, N.L.

    1978-01-01

    Enthalpy and specific heat of the fusible (melting point is 10.6 deg C) eutectic alloy (67% Ga - 20.5% In - 12.5% Sn according to mass) are determined by the mixing method. The determination was carried out in vacuum at the residual pressure of >= 1x10 -5 torr in the temperature range from 59.3 to 437.0 deg C. It is established that temperature dependence of alloy enthalpy is described by the equation: Hsub(t) - Hsub(0degC)=1.014+0.0879t-0.0000129 t 2 , where (Hsub(t) - Hsub(0degC)) is enthalpy, cal/g; t-temperature, deg C. Mean-square dispersion is +-0.6%. Temperature dependence of alloy specific heat in the temperature range under study was determined by differentiation of the equation obtained for enthalpy: Csub(p)=0.0879-0.000026t, where Csub(p)-specific heat, cal/gx deg. It is supposed that temperature increase makes it possible to decrease slightly specific heat

  1. Solution enthalpy of potassium iodide in furfural and its mixtures with dimethylsulfoxide

    International Nuclear Information System (INIS)

    Vlasenko, K.K.; Belov, A.A.; Vorob'ev, A.F.

    1986-01-01

    Solution enthalpy of potassium iodide in furfural-dimethylsulfoxide mixtures at 298.15 K and furfural concentration 17.3-100% are determined experimentally. K + and I - ion solvate shell composition, which in the general case doesn't correspond to the mixed solvent composition, is calculated

  2. Fractured Anhydrite as a Geothermal Source in a Low Enthalpy Context (Southern Permian Basin, Netherlands)

    NARCIS (Netherlands)

    Daniilidis, Alexandros; Herber, Marinus

    2015-01-01

    Increased heat flow associated with the presence of salt domes could be beneficial for geothermal energy applications in a low enthalpy nvironment. Anhydrite layers within such salt domes could be a potential geothermal target. These layers are known to undergo brittle deformation, which in turn can

  3. The Relationship between Lattice Enthalpy and Melting Point in Magnesium and Aluminium Oxides. Science Notes

    Science.gov (United States)

    Talbot, Christopher; Yap, Lydia

    2013-01-01

    This "Science Note" presents a study by Christopher Talbot and Lydia Yap, who teach IB Chemistry at Anglo-Chinese School (Independent), Republic of Singapore, to pre-university students. Pre-university students may postulate the correlation between the magnitude of the lattice enthalpy compound and its melting point, since both…

  4. Experimental-numerical study of heat flow in deep low-enthalpy geothermal conditions

    NARCIS (Netherlands)

    Saeid, S.; Al-Khoury, R.; Nick, H.M.; Barends, F.

    2014-01-01

    This paper presents an intensive experimental-numerical study of heat flow in a saturated porous domain. A temperature and a flow rate range compared to that existing in a typical deep low-enthalpy hydrothermal system is studied. Two main issues are examined: the effect of fluid density and

  5. Accurate Gas Phase Formation Enthalpies of Alloys and Refractories Decomposition Products

    KAUST Repository

    Minenkov, Yury; Sliznev, Valery V.; Cavallo, Luigi

    2017-01-01

    predicted the ΔHf values of a series of these compounds having a group 4, 6, or 14 metal. The ΔHf values in question were derived within a composite Feller-Dixon-Peterson (FDP) scheme based protocol that combines the DLPNO-CCSD(T) enthalpy of ad hoc designed

  6. Thermodynamics of Uranyl Minerals: Enthalpies of Formation of Uranyl Oxide Hydrates

    International Nuclear Information System (INIS)

    Kubatko, K.; Helean, K.; Navrotsky, A.; Burns, P.C.

    2005-01-01

    The enthalpies of formation of seven uranyl oxide hydrate phases and one uranate have been determined using high-temperature oxide melt solution calorimetry: [(UO 2 ) 4 O(OH) 6 ](H 2 O) 5 , metaschoepite; β-UO 2 (OH) 2 ; CaUO 4 ; Ca(UO 2 ) 6 O 4 (OH) 6 (H 2 O) 8 , becquerelite; Ca(UO 2 ) 4 O 3 (OH) 4 (H 2 O) 2 ; Na(UO 2 )O(OH), clarkeite; Na 2 (UO 2 ) 6 O 4 (OH) 6 (H 2 O) 7 , the sodium analogue of compreignacite and Pb 3 (UO 2 ) 8 O 8 (OH) 6 (H 2 O) 2 , curite. The enthalpy of formation from the binary oxides, ΔH f-ox , at 298 K was calculated for each compound from the respective drop solution enthalpy, ΔH ds . The standard enthalpies of formation from the elements, ΔH f o , at 298 K are -1791.0 ± 3.2, -1536.2 ± 2.8, -2002.0 ± 3.2, -11389.2 ± 13.5, -6653.1 ± 13.8, -1724.7 ± 5.1, -10936.4 ± 14.5 and -13163.2 ± 34.4 kJ mol -1 , respectively. These values are useful in exploring the stability of uranyl oxide hydrates in auxiliary chemical systems, such as those expected in U-contaminated environments

  7. Engineering of kinase-based protein interacting devices: active expression of tyrosine kinase domains

    KAUST Repository

    Diaz Galicia, Miriam Escarlet

    2018-05-01

    Protein-protein interactions modulate cellular processes in health and disease. However, tracing weak or rare associations or dissociations of proteins is not a trivial task. Kinases are often regulated through interaction partners and, at the same time, themselves regulate cellular interaction networks. The use of kinase domains for creating a synthetic sensor device that reads low concentration protein-protein interactions and amplifies them to a higher concentration interaction which is then translated into a FRET (Fluorescence Resonance Energy Transfer) signal is here proposed. To this end, DNA constructs for interaction amplification (split kinases), positive controls (intact kinase domains), scaffolding proteins and phosphopeptide - SH2-domain modules for the reading of kinase activity were assembled and expression protocols for fusion proteins containing Lyn, Src, and Fak kinase domains in bacterial and in cell-free systems were optimized. Also, two non-overlapping methods for measuring the kinase activity of these proteins were stablished and, finally, a protein-fragment complementation assay with the split-kinase constructs was tested. In conclusion, it has been demonstrated that features such as codon optimization, vector design and expression conditions have an impact on the expression yield and activity of kinase-based proteins. Furthermore, it has been found that the defined PURE cell-free system is insufficient for the active expression of catalytic kinase domains. In contrast, the bacterial co-expression with phosphatases produced active kinase fusion proteins for two out of the three tested Tyrosine kinase domains.

  8. An enhanced hydrogen adsorption enthalpy for fluoride intercalated graphite compounds.

    Science.gov (United States)

    Cheng, Hansong; Sha, Xianwei; Chen, Liang; Cooper, Alan C; Foo, Maw-Lin; Lau, Garret C; Bailey, Wade H; Pez, Guido P

    2009-12-16

    We present a combined theoretical and experimental study on H(2) physisorption in partially fluorinated graphite. This material, first predicted computationally using ab initio molecular dynamics simulation and subsequently synthesized and characterized experimentally, represents a novel class of "acceptor type" graphite intercalated compounds that exhibit significantly higher isosteric heat of adsorption for H(2) at near ambient temperatures than previously demonstrated for commonly available porous carbon-based materials. The unusually strong interaction arises from the semi-ionic nature of the C-F bonds. Although a high H(2) storage capacity (>4 wt %) at room temperature is predicted not to be feasible due to the low heat of adsorption, enhanced storage properties can be envisaged by doping the graphitic host with appropriate species to promote higher levels of charge transfer from graphene to F(-) anions.

  9. Standard formation enthalpies of Nasub(2+x)Vsub(6)Osub(16-y) bronze of kappa type

    International Nuclear Information System (INIS)

    Khodos, M.Ya.; Slobodin, B.V.; Surat, L.L.; Fotiev, A.A.

    1980-01-01

    Standard formation enthalpies of sodium oxide vanadium bronze of kappa Nasub(2+x)Vsub(6)Osub(16-y) type of different composition have been determined by the method of solution calorimetry. It has been ascertained that within the limits of homogeneity a standard formation enthalpy decreases insignificantly with the increase of bronze oxygen defectiveness and is a linear function of sodium content

  10. The solvent effect on the enthalpy of hydrolysis of cyclic adenosine 3',5'-monophosphate : a quantum chemical study

    NARCIS (Netherlands)

    Scheffers - Sap, Miek; Buck, H.M.

    1978-01-01

    The solvent effect on the enthalpy of hydrolysis has been studied by the Extended-Hückel method for the hydrolysis reactions of cyclic adenosine 3',5'-monophosphate (cyclic 3',5'-AMP) and related cyclic phosphate diesters. The results show that the difference in enthalpy of hydrolysis between cyclic

  11. Columnar interactions determine horizontal propagation of recurrent network activity in neocortex

    Science.gov (United States)

    Wester, Jason C.; Contreras, Diego

    2012-01-01

    The cortex is organized in vertical and horizontal circuits that determine the spatiotemporal properties of distributed cortical activity. Despite detailed knowledge of synaptic interactions among individual cells in the neocortex, little is known about the rules governing interactions among local populations. Here we used self-sustained recurrent activity generated in cortex, also known as up-states, in rat thalamocortical slices in vitro to understand interactions among laminar and horizontal circuits. By means of intracellular recordings and fast optical imaging with voltage sensitive dyes, we show that single thalamic inputs activate the cortical column in a preferential L4→L2/3→L5 sequence, followed by horizontal propagation with a leading front in supra and infragranular layers. To understand the laminar and columnar interactions, we used focal injections of TTX to block activity in small local populations, while preserving functional connectivity in the rest of the network. We show that L2/3 alone, without underlying L5, does not generate self-sustained activity and is inefficient propagating activity horizontally. In contrast, L5 sustains activity in the absence of L2/3 and is necessary and sufficient to propagate activity horizontally. However, loss of L2/3 delays horizontal propagation via L5. Finally, L5 amplifies activity in L2/3. Our results show for the first time that columnar interactions between supra and infragranular layers are required for the normal propagation of activity in the neocortex. Our data suggest that supra and infragranular circuits with their specific and complex set of inputs and outputs, work in tandem to determine the patterns of cortical activation observed in vivo. PMID:22514308

  12. Determination of the protonation enthalpy of humic acid by calorimetric titration technique

    International Nuclear Information System (INIS)

    Kimuro, Shingo; Kirishima, Akira; Sato, Nobuaki

    2015-01-01

    Graphical abstract: The thermodynamic quantities of protonation of humic acid were determined by the combination of potentiometric titration and calorimetric titration. It was observed that the protonation enthalpy and Gibbs free energy had been affected by pH of solution. As a result, the thermodynamics of the protonation reaction of humic acid is influenced by the polyelectrolyte effect and the heterogeneity. - Highlights: • We applied calorimetric titration technique to the protonation of humic acid. • The thermodynamic quantities of protonation of humic acid were determined. • The protonation enthalpy of humic acid is affected by the heterogeneity. • Gibbs free energy of the protonation is affected by the polyelectrolyte effect. - Abstract: In this study, the calorimetric titration technique was used to determine the protonation enthalpy of two reference humic acids and polyacrylic acid. First, we obtained the apparent protonation constant of two kinds of humic acid purchased from IHSS (International Humic Substances Society) and polyacrylic acid by potentiometric titration. Second, we obtained the protonation enthalpy of them by calorimetric titration. The protonation enthalpy of humic acid was affected by pH and the ionic strength of bulk solution. From the comparison of ΔH between humic acid and polyacrylic acid, it was concluded that the pH dependence of ΔH is attributed to the heterogeneity of humic acid. And ΔH of phenolic hydroxyl group in humic acid is strongly influenced by the electric double layer of humic acid’s surface. This is considered to be a reason of the ionic strength dependence of ΔH. On the other hand, Gibbs free energy of the protonation of humic acid is affected by the electrostatic attraction with the progress of dissociation of functional groups such as carboxyl group and phenolic hydroxyl group. Consequently, the thermodynamics of the protonation of humic acid is affected by the polyelectrolyte effect and the

  13. Guanosine triphosphatase activating protein (GAP) interacts with the p21 ras effector binding domain

    DEFF Research Database (Denmark)

    Adari, H; Lowy, D R; Willumsen, B M

    1988-01-01

    A cytoplasmic protein that greatly enhances the guanosine triphosphatase (GTPase) activity of N-ras protein but does not affect the activity of oncogenic ras mutants has been recently described. This protein (GAP) is shown here to be ubiquitous in higher eukaryotes and to interact with H-ras as w...

  14. Factors influencing the planning of social activities : empirical analysis of social interaction diary data

    NARCIS (Netherlands)

    Berg, van den P.E.W.; Arentze, T.A.; Timmermans, H.J.P.

    2010-01-01

    Results of a study on the planning of social activities are reported. Data collected in the Netherlands from social interaction diaries were used to estimate a multinomial logistic regression model to analyze whether a social activity is prearranged, routine, or spontaneous as a function of personal

  15. Design activism as a new method for inquiring into mixed emotions in uncomfortable social interaction

    DEFF Research Database (Denmark)

    Markussen, Thomas; Knutz, Eva; Ulv Lenskjold, Tau

    2016-01-01

    for probing into the role of mixed emotions in interpersonal interaction. To set the scene, we critically examine recent sources on design activism in order provide a general characterisation of what constitute the approach. Next, we argue for how social game can be seen as an instantiation of design activism...

  16. Process, Goal and Social Interaction Differences in Recreation: What Makes an Activity Substitutable.

    Science.gov (United States)

    Baumgartner, Robert; Heberlein, Thomas A.

    Two recreational activities, deer hunting and goose hunting, both similar in form, are compared. It was hypothesized that the activity for which participants rated the process, the goal, and the social interaction as most important to the experience and for which participants showed the strongest family ties and social support for participation…

  17. Marital Conflict and Children's Externalizing Behavior: Interactions between Parasympathetic and Sympathetic Nervous System Activity

    Science.gov (United States)

    El-Sheikh, Mona; Kouros, Chrystyna D.; Erath, Stephen; Cummings, E. Mark; Keller, Peggy; Staton, Lori

    2009-01-01

    Toward greater specificity in the prediction of externalizing problems in the context of interparental conflict, interactions between children's parasympathetic and sympathetic nervous system (PNS and SNS) activity were examined as moderators. PNS activity was indexed by respiratory sinus arrhythmia (RSA) and RSA reactivity (RSA-R) to lab…

  18. Representing and estimating interactions between activities in a need-based model of activity generation

    NARCIS (Netherlands)

    Nijland, L.; Arentze, T.; Timmermans, H.

    2013-01-01

    Although several activity-based models made the transition to practice in recent years, modeling dynamic activity generation and especially, the mechanisms underlying activity generation are not well incorporated in the current activity-based models. For instance, current models assume that

  19. Representing and estimating interactions between activities in a need-based model of activity generation

    NARCIS (Netherlands)

    Nijland, E.W.L.; Arentze, T.A.; Timmermans, H.J.P.

    2011-01-01

    Although several activity-based models made the transition to practice in recent years, modelling dynamic activity generation and especially, the mechanisms underlying activity generation are not well incorporated in the current activity-based models. For example, current models assume that

  20. INTERACTION LEVEL OF SPEAKING ACTIVITIES IN A COURSEBOOK SERIES OF TEACHING TURKISH AS A FOREIGN LANGUAGE

    OpenAIRE

    YAVUZ KIRIK, Muazzez

    2015-01-01

    Informed by the principles of communicative foreign language teaching, this study focuses on the interaction level of speaking activities in the coursebook series of ‘İstanbul- Yabancılar İçin Türkçe Ders Kitabı’. To this end, the study analyzed firstly the rate of two-way speech to one-way speech among speaking activities and then the characteristics of two-way activities were explored with a focus on their compatibility with the nature of real interaction as described in the relevant litera...

  1. Interaction with Single-stranded DNA-binding Protein Stimulates Escherichia coli Ribonuclease HI Enzymatic Activity.

    Science.gov (United States)

    Petzold, Christine; Marceau, Aimee H; Miller, Katherine H; Marqusee, Susan; Keck, James L

    2015-06-05

    Single-stranded (ss) DNA-binding proteins (SSBs) bind and protect ssDNA intermediates formed during replication, recombination, and repair reactions. SSBs also directly interact with many different genome maintenance proteins to stimulate their enzymatic activities and/or mediate their proper cellular localization. We have identified an interaction formed between Escherichia coli SSB and ribonuclease HI (RNase HI), an enzyme that hydrolyzes RNA in RNA/DNA hybrids. The RNase HI·SSB complex forms by RNase HI binding the intrinsically disordered C terminus of SSB (SSB-Ct), a mode of interaction that is shared among all SSB interaction partners examined to date. Residues that comprise the SSB-Ct binding site are conserved among bacterial RNase HI enzymes, suggesting that RNase HI·SSB complexes are present in many bacterial species and that retaining the interaction is important for its cellular function. A steady-state kinetic analysis shows that interaction with SSB stimulates RNase HI activity by lowering the reaction Km. SSB or RNase HI protein variants that disrupt complex formation nullify this effect. Collectively our findings identify a direct RNase HI/SSB interaction that could play a role in targeting RNase HI activity to RNA/DNA hybrid substrates within the genome. © 2015 by The American Society for Biochemistry and Molecular Biology, Inc.

  2. Interaction with Single-stranded DNA-binding Protein Stimulates Escherichia coli Ribonuclease HI Enzymatic Activity*

    Science.gov (United States)

    Petzold, Christine; Marceau, Aimee H.; Miller, Katherine H.; Marqusee, Susan; Keck, James L.

    2015-01-01

    Single-stranded (ss) DNA-binding proteins (SSBs) bind and protect ssDNA intermediates formed during replication, recombination, and repair reactions. SSBs also directly interact with many different genome maintenance proteins to stimulate their enzymatic activities and/or mediate their proper cellular localization. We have identified an interaction formed between Escherichia coli SSB and ribonuclease HI (RNase HI), an enzyme that hydrolyzes RNA in RNA/DNA hybrids. The RNase HI·SSB complex forms by RNase HI binding the intrinsically disordered C terminus of SSB (SSB-Ct), a mode of interaction that is shared among all SSB interaction partners examined to date. Residues that comprise the SSB-Ct binding site are conserved among bacterial RNase HI enzymes, suggesting that RNase HI·SSB complexes are present in many bacterial species and that retaining the interaction is important for its cellular function. A steady-state kinetic analysis shows that interaction with SSB stimulates RNase HI activity by lowering the reaction Km. SSB or RNase HI protein variants that disrupt complex formation nullify this effect. Collectively our findings identify a direct RNase HI/SSB interaction that could play a role in targeting RNase HI activity to RNA/DNA hybrid substrates within the genome. PMID:25903123

  3. Increased frequency of social interaction is associated with enjoyment enhancement and reward system activation.

    Science.gov (United States)

    Kawamichi, Hiroaki; Sugawara, Sho K; Hamano, Yuki H; Makita, Kai; Kochiyama, Takanori; Sadato, Norihiro

    2016-04-19

    Positive social interactions contribute to the sense that one's life has meaning. Enjoyment of feelings associated through social interaction motivates humans to build social connections according to their personal preferences. Therefore, we hypothesized that social interaction itself activates the reward system in a manner that depends upon individual interaction preferences. To test this hypothesis, we conducted a functional magnetic resonance imaging (fMRI) study in which 38 participants played a virtual ball-toss game in which the number of ball tosses to the participant was either similar to (normal-frequency condition) or higher than (high-frequency condition) the number of tosses to the other players. Participants reported greater-than-anticipated enjoyment during the high-frequency condition, suggesting that receiving a social reward led to unexpected positive feelings. Consistent with this, the high-frequency condition produced stronger activation in the ventral striatum, which is part of the reward system, and the precuneus, representing positive self-image, which might be translated to social reward. Furthermore, ventral striatal activation covaried with individual participants' preference for interactions with others. These findings suggest that an elevated frequency of social interaction is represented as a social reward, which might motivate individuals to promote social interaction in a manner that is modulated by personal preference.

  4. Modified solution calorimetry approach for determination of vaporization and sublimation enthalpies of branched-chain aliphatic and alkyl aromatic compounds at T = 298.15 K

    International Nuclear Information System (INIS)

    Varfolomeev, Mikhail A.; Novikov, Vladimir B.; Nagrimanov, Ruslan N.; Solomonov, Boris N.

    2015-01-01

    Highlights: • Solution enthalpies of 18 branching-chain alkyl aromatic and aliphatic compounds in cyclohexane were measured. • Group contributions to the enthalpy of solvation due to branching and substitution in carbon chain were evaluated. • Modified solution calorimetry based approach for determination of vaporization/sublimation enthalpies was proposed. • This approach provides vaporization/sublimation enthalpies directly at T = 298.15 K. • Vaporization/sublimation enthalpies of 35 branched-chain alkyl aromatic and aliphatic compounds were determined. - Abstract: The enthalpies of solution, solvation and vaporization/sublimation are interrelated values combined in the simplest thermodynamic circle. Hence, experimental determination of vaporization/sublimation enthalpy can be substituted by experimentally simpler determination of solution enthalpy when solvation enthalpy is known. Previously it was found that solvation enthalpies of a wide range of unbranched aliphatic and aromatic solutes in saturated hydrocarbons are in good linear correlation with their molar refraction values. This allows to estimate the vaporization/sublimation enthalpy of any unbranched organic compound from its solution enthalpy in saturated hydrocarbon and molar refraction. In the present work this approach was modified for determination of vaporization/sublimation enthalpy of branched-chain alkyl aromatic and aliphatic compounds. Group contributions to the enthalpy of solvation due to the branching of carbon chain were evaluated. Enthalpies of solution at infinite dilution of 18 branched-chain aliphatic and alkyl aromatic compounds were measured at T = 298.15 K. Vaporization/sublimation enthalpies for 35 branched aliphatic and alkyl aromatic compounds were determined by using modified solution calorimetry approach. These values are in good agreement with available literature data on vaporization/sublimation enthalpies obtained by conventional methods.

  5. Social interaction reward decreases p38 activation in the nucleus accumbens shell of rats.

    Science.gov (United States)

    Salti, Ahmad; Kummer, Kai K; Sadangi, Chinmaya; Dechant, Georg; Saria, Alois; El Rawas, Rana

    2015-12-01

    We have previously shown that animals acquired robust conditioned place preference (CPP) to either social interaction alone or cocaine alone. Recently it has been reported that drugs of abuse abnormally activated p38, a member of mitogen-activated protein kinase family, in the nucleus accumbens. In this study, we aimed to investigate the expression of the activated form of p38 (pp38) in the nucleus accumbens shell and core of rats expressing either cocaine CPP or social interaction CPP 1 h, 2 h and 24 h after the CPP test. We hypothesized that cocaine CPP will increase pp38 in the nucleus accumbens shell/core as compared to social interaction CPP. Surprisingly, we found that 24 h after social interaction CPP, pp38 neuronal levels were decreased in the nucleus accumbens shell to the level of naïve rats. Control saline rats that received saline in both compartments of the CPP apparatus and cocaine CPP rats showed similar enhanced p38 activation as compared to naïve and social interaction CPP rats. We also found that the percentage of neurons expressing dopaminergic receptor D2R and pp38 was also decreased in the shell of the nucleus accumbens of social interaction CPP rats as compared to controls. Given the emerging role of p38 in stress/anxiety behaviors, these results suggest that (1) social interaction reward has anti-stress effects; (2) cocaine conditioning per se does not affect p38 activation and that (3) marginal stress is sufficient to induce p38 activation in the shell of the nucleus accumbens. Copyright © 2015 The Authors. Published by Elsevier Ltd.. All rights reserved.

  6. Weak interactions in clobazam–lactose mixtures examined by differential scanning calorimetry: Comparison with the captopril–lactose system

    International Nuclear Information System (INIS)

    Toscani, S.; Cornevin, L.; Burgot, G.

    2012-01-01

    Highlights: ► Thermodynamic and kinetic parameters of weak interactions in binary systems by DSC. ► Energy-barrier decrease for lactose dehydration induced by clobazam. ► Recrystallisation of metastable liquid clobazam induced by anhydrous alpha lactose. ► Decrease of lactose dehydration temperature in binary mixtures with captopril. ► Increase of lactose dehydration enthalpy in binary mixtures with captopril. - Abstract: The thermal behaviour of binary mixtures of two drugs (clobazam and captopril, respectively) and a pharmaceutical excipient (lactose monohydrate) was measured with differential scanning calorimetry to determine thermodynamic and kinetic parameters (dehydration and melting enthalpies and dehydration and glass-transition activation energies) which might be affected by intermolecular interactions. A kinetic study showed that lactose dehydration is not a single-step conversion and that clobazam contributed to reduce the energy barrier for the bulk dehydration of the excipient. On the other hand, the physical interactions between metastable liquid clobazam and crystalline anhydrous α-lactose obtained from monohydrate dehydration gave rise to the recrystallisation of clobazam. In the captopril–lactose system, the liquid captopril influenced the lactose dehydration: a sharp increase of the dehydration enthalpy and a concurrent reduction of the dehydration temperature were observed. Finally, it turned out that solid-phase transitions were enhanced by the contact with a liquid phase.

  7. Weak interactions in clobazam-lactose mixtures examined by differential scanning calorimetry: Comparison with the captopril-lactose system

    Energy Technology Data Exchange (ETDEWEB)

    Toscani, S. [Departement de Chimie - UMR 6226, Faculte des Sciences, Universite de Rennes 1, Batiment 10B, 263 avenue du General Leclerc, F-35042 Rennes Cedex (France); Cornevin, L. [Universite de Rennes 1, Faculte de Pharmacie, 2 Avenue Leon Bernard, F-35043 Rennes Cedex (France); Burgot, G., E-mail: Gwenola.burgot@univ-rennes1.fr [Universite de Rennes 1, Faculte de Pharmacie, Laboratoire de Chimie Analytique, EA 1274 ' Mouvement, sports, sante' , 2 Avenue Leon Bernard, F-35043 Rennes Cedex (France); CHGR Rennes, Pole Medico-Technique Pharmacie, F-35703 Rennes Cedex (France)

    2012-09-10

    Highlights: Black-Right-Pointing-Pointer Thermodynamic and kinetic parameters of weak interactions in binary systems by DSC. Black-Right-Pointing-Pointer Energy-barrier decrease for lactose dehydration induced by clobazam. Black-Right-Pointing-Pointer Recrystallisation of metastable liquid clobazam induced by anhydrous alpha lactose. Black-Right-Pointing-Pointer Decrease of lactose dehydration temperature in binary mixtures with captopril. Black-Right-Pointing-Pointer Increase of lactose dehydration enthalpy in binary mixtures with captopril. - Abstract: The thermal behaviour of binary mixtures of two drugs (clobazam and captopril, respectively) and a pharmaceutical excipient (lactose monohydrate) was measured with differential scanning calorimetry to determine thermodynamic and kinetic parameters (dehydration and melting enthalpies and dehydration and glass-transition activation energies) which might be affected by intermolecular interactions. A kinetic study showed that lactose dehydration is not a single-step conversion and that clobazam contributed to reduce the energy barrier for the bulk dehydration of the excipient. On the other hand, the physical interactions between metastable liquid clobazam and crystalline anhydrous {alpha}-lactose obtained from monohydrate dehydration gave rise to the recrystallisation of clobazam. In the captopril-lactose system, the liquid captopril influenced the lactose dehydration: a sharp increase of the dehydration enthalpy and a concurrent reduction of the dehydration temperature were observed. Finally, it turned out that solid-phase transitions were enhanced by the contact with a liquid phase.

  8. INTERACT

    DEFF Research Database (Denmark)

    Jochum, Elizabeth; Borggreen, Gunhild; Murphey, TD

    This paper considers the impact of visual art and performance on robotics and human-computer interaction and outlines a research project that combines puppetry and live performance with robotics. Kinesics—communication through movement—is the foundation of many theatre and performance traditions ...

  9. Analytic Provenance Datasets: A Data Repository of Human Analysis Activity and Interaction Logs

    OpenAIRE

    Mohseni, Sina; Pachuilo, Andrew; Nirjhar, Ehsanul Haque; Linder, Rhema; Pena, Alyssa; Ragan, Eric D.

    2018-01-01

    We present an analytic provenance data repository that can be used to study human analysis activity, thought processes, and software interaction with visual analysis tools during exploratory data analysis. We conducted a series of user studies involving exploratory data analysis scenario with textual and cyber security data. Interactions logs, think-alouds, videos and all coded data in this study are available online for research purposes. Analysis sessions are segmented in multiple sub-task ...

  10. Interactive multimodal ambulatory monitoring to investigate the association between physical activity and affect

    Directory of Open Access Journals (Sweden)

    Ulrich W. Ebner-Priemer

    2013-01-01

    Full Text Available Although there is a wealth of evidence that physical activity has positive effects on psychological health, a large proportion of people are inactive. Data regarding counts, steps, and movement patterns are limited in their ability to explain why people remain inactive. We propose that multimodal ambulatory monitoring, which combines the assessment of physical activity with the assessment of psychological variables, helps to elucidate real world physical activity. Whereas physical activity can be monitored continuously, psychological variables can only be assessed at discrete intervals, such as every hour. Moreover, the assessment of psychological variables must be linked to the activity of interest. For example, if an inactive and overweight person is physically active once a week, psychological variables should be assessed during this episode. Linking the assessment of psychological variables to episodes of an activity of interest can be achieved with interactive monitoring. The primary aim of our interactive multimodal ambulatory monitoring approach was to intentionally increase the number of e-diary assessments during active episodes.We developed and tested an interactive monitoring algorithm that continuously monitors physical activity in everyday life. When predefined thresholds are surpassed, the algorithm triggers a signal for participants to answer questions in their electronic diary.Using data from 70 participants wearing an accelerative device for 24 hours each, we found that our algorithm quadrupled the frequency of e-diary assessments during the activity episodes of interest compared to random sampling. Multimodal interactive ambulatory monitoring appears to be a promising approach to enhancing our understanding of real world physical activity and movement.

  11. In Vitro Antioxidant Activities of Three Red Wine Polyphenols and Their Mixtures: An Interaction Study

    Directory of Open Access Journals (Sweden)

    Elena Kurin

    2012-12-01

    Full Text Available The well-known antioxidant activity of red wine is explained mostly by its polyphenols content, where the final effect is based on the wine components’ interaction. The aim of our work was the study of the interaction of three red wine polyphenols—quercetin, resveratrol and caffeic acid—alone and in their equimolar binary and ternary mixtures in different antioxidant/scavenging assays (inhibition of 2-deoxy-D-ribose degradation by hydroxyl radical, FRAP, Fe(III reducing power, DPPH, ABTS and NO scavenging, respectively. Interaction analysis, based on median effect equation, was performed for the determination of synergy and/or antagonism. The obtained results indicate that the mutual interactions of tested polyphenols in their mixtures are markedly different from each other, depending on the reaction mechanism of the assay used. The measured antioxidant activity of individual polyphenols is not a constant value when other substances are present in the mixture with this polyphenol. Interactions can cause the finally observed synergy/antagonism/additive effects without any possibility of predicting them from the known activities of single compounds. This “unpredictability” claim based on in vitro assay results should be very important in multiple systems and processes in Nature, where the interactions among compounds in mixtures need to be take into account.

  12. The system analysis of temperature and melting enthalpy of intermetallic compounds of antimony-lanthanoids system of Sb Ln, Sb2Ln composition

    International Nuclear Information System (INIS)

    Badalova, M.A.; Chamanova, M.; Dodkhoev, E.S.; Badalov, A.; Abdusalyamova, M.N.

    2015-01-01

    Present article is devoted to system analysis of temperature and melting enthalpy of intermetallic compounds of antimony-lanthanoids system of Sb Ln, Sb 2 Ln composition. The melting enthalpy was estimated. The temperature value was determined.

  13. Interaction of chemokines with their receptors--from initial chemokine binding to receptor activating steps

    DEFF Research Database (Denmark)

    Thiele, Stefanie; Rosenkilde, Mette Marie

    2014-01-01

    and surveillance. Chemokines are a group of 8-12 kDa large peptides with a secondary structure consisting of a flexible N-terminus and a core-domain usually stabilized by two conserved disulfide bridges. They mainly interact with the extracellular domains of their cognate 7TM receptors. Affinityand activity......-contributing interactions are attributed to different domains and known to occur in two steps. Here, knowledge on chemokine and receptor domains involved in the first binding-step and the second activation-step is reviewed. A mechanism comprising at least two steps seems consistent; however, several intermediate...... interactions possibly occur, resulting in a multi-step process, as recently proposed for other 7TM receptors. Overall, the N-terminus of chemokine receptors is pivotal for binding of all chemokines. During receptor activation, differences between the two major chemokine subgroups occur, as CC-chemokines mainly...

  14. Enthalpies of formation of selected Co{sub 2}YZ Heusler compounds

    Energy Technology Data Exchange (ETDEWEB)

    Yin, Ming, E-mail: myin1@hawk.iit.edu; Chen, Song; Nash, Philip

    2013-11-15

    Highlights: •Enthalpies of formation of selected Co{sub 2}YZ were measured by drop calorimeters. •Enthalpy decreases as the Z element approaches the top right corner of the periodic table. •For the Y element, enthalpy increases on increasing the number of d electrons. •Result of L2{sub 1} structured compounds agrees with first principles data. •Lattice parameters and related phase relationships were consistent with literature data. -- Abstract: Standard enthalpies of formation at 298 K of selected ternary Co{sub 2}-based Heusler compounds Co{sub 2}YZ (Y = Fe, Hf, Mn, Ti, V, Zr; Z = Al, Ga, In, Si, Ge, Sn) were measured by high temperature direct synthesis calorimetry. The measured enthalpies of formation (in kJ/mole of atoms) of the L2{sub 1} compounds are: Co{sub 2}FeGa (−25.8 ± 2.6); Co{sub 2}FeSi (−38.4 ± 2.2); Co{sub 2}FeGe (−11.6 ± 2.1); Co{sub 2}MnGa (−30.1 ± 2.3); Co{sub 2}MnSi (−42.4 ± 1.2); Co{sub 2}MnGe (−31.6 ± 3.0); Co{sub 2}MnSn (−15.6 ± 2.8); Co{sub 2}TiAl (−55.0 ± 3.7); Co{sub 2}TiGa (−54.2 ± 2.6); Co{sub 2}TiSi (−61.4 ± 1.7); Co{sub 2}TiGe (−59.3 ± 3.8); Co{sub 2}TiSn (−38.4 ± 2.0); Co{sub 2}VGa (−28.4 ± 1.1) and for the B2 compounds: Co{sub 2}FeAl (−22.5 ± 2.5), Co{sub 2}MnAl (−27.6 ± 2.7). Values are compared with those from first principles calculation when available and the extended semi-empirical model of Miedema. Trends in enthalpy of formation with element atomic number are discussed. Lattice parameters of the compounds with L2{sub 1} structure are determined by X-ray diffraction analysis.

  15. Interaction between leptin and leisure-time physical activity and development of hypertension

    DEFF Research Database (Denmark)

    Asferg, Camilla Lundegaard; Møgelvang, Rasmus; Flyvbjerg, Allan

    2011-01-01

    OBJECTIVE. The mechanisms by which overweight and physical inactivity lead to hypertension are complex. Leptin, an adipocyte-derived hormone, has been linked with hypertension. We wanted to investigate the relationship between leptin, physical activity and new-onset hypertension. METHODS. The study...... was a prospective cohort study of 744 women and 367 men, who were normotensive in the third Copenhagen City Heart Study (CCHS) examination, performed 1991−94. Based on questionnaire items, the participants were divided into two groups with low (n = 674) and high (n = 437) levels of leisure-time physical activity......, body mass index, SBP, DBP, level of physical activity and leptin, we found a significant interaction between leptin and level of physical activity with new-onset hypertension as outcome variable (p = 0.012). When we entered the interaction variables, effect of leptin with low level of physical activity...

  16. Interaction between leptin and leisure-time physical activity and development of hypertension

    DEFF Research Database (Denmark)

    Asferg, Camilla; Møgelvang, Rasmus; Flyvbjerg, Allan

    2011-01-01

    was a prospective cohort study of 744 women and 367 men, who were normotensive in the third Copenhagen City Heart Study (CCHS) examination, performed 1991-94. Based on questionnaire items, the participants were divided into two groups with low (n = 674) and high (n = 437) levels of leisure-time physical activity......OBJECTIVE. The mechanisms by which overweight and physical inactivity lead to hypertension are complex. Leptin, an adipocyte-derived hormone, has been linked with hypertension. We wanted to investigate the relationship between leptin, physical activity and new-onset hypertension. METHODS. The study......, body mass index, SBP, DBP, level of physical activity and leptin, we found a significant interaction between leptin and level of physical activity with new-onset hypertension as outcome variable (p = 0.012). When we entered the interaction variables, effect of leptin with low level of physical activity...

  17. The Effects of Structured Physical Activity Program on Social Interaction and Communication for Children with Autism.

    Science.gov (United States)

    Zhao, Mengxian; Chen, Shihui

    2018-01-01

    The purpose of this study was to investigate the effects of structured physical activity program on social interaction and communication of children with autism spectrum disorder (ASD). Fifty children with ASD from a special school were randomly divided into experimental and control groups. 25 children with ASD were placed in the experimental group, and the other 25 children as the control group participated in regular physical activity. A total of forty-one participants completed the study. A 12-week structured physical activity program was implemented with a total of 24 exercise sessions targeting social interaction and communication of children with ASD, and a quasi-experimental design was used for this study. Data were collected using quantitative and qualitative instruments. SSIS and ABLLS-R results showed that an overall improvement in social skills and social interaction for the experimental group across interim and posttests, F = 8.425, p = 0.001 ( p social interaction, and self-control subdomains ( p 0.005). The study concluded that the special structured physical activity program positively influenced social interaction and communication skills of children with ASD, especially in social skills, communication, prompt response, and frequency of expression.

  18. The Effects of Structured Physical Activity Program on Social Interaction and Communication for Children with Autism

    Science.gov (United States)

    Zhao, Mengxian

    2018-01-01

    The purpose of this study was to investigate the effects of structured physical activity program on social interaction and communication of children with autism spectrum disorder (ASD). Fifty children with ASD from a special school were randomly divided into experimental and control groups. 25 children with ASD were placed in the experimental group, and the other 25 children as the control group participated in regular physical activity. A total of forty-one participants completed the study. A 12-week structured physical activity program was implemented with a total of 24 exercise sessions targeting social interaction and communication of children with ASD, and a quasi-experimental design was used for this study. Data were collected using quantitative and qualitative instruments. SSIS and ABLLS-R results showed that an overall improvement in social skills and social interaction for the experimental group across interim and posttests, F = 8.425, p = 0.001 (p social interaction, and self-control subdomains (p 0.005). The study concluded that the special structured physical activity program positively influenced social interaction and communication skills of children with ASD, especially in social skills, communication, prompt response, and frequency of expression. PMID:29568743

  19. Interactive modeling activities in the classroom—rotational motion and smartphone gyroscopes

    Science.gov (United States)

    Pörn, Ray; Braskén, Mats

    2016-11-01

    The wide-spread availability of smartphones makes them a valuable addition to the measurement equipment in both the physics classroom and the instructional laboratory, encouraging an active interaction between measurements and modeling activities. In this paper we illustrate this interaction by making use of the internal gyroscope of a smartphone to study and measure the rotational dynamics of objects rotating about a fixed axis. The workflow described in this paper has been tested in a classroom setting and found to encourage an exploratory approach to both data collecting and modeling.

  20. Promoting Active Learning in Calculus and General Physics through Interactive and Media-Enhanced Lectures

    Directory of Open Access Journals (Sweden)

    Guoqing Tang

    2004-02-01

    Full Text Available In this paper we present an approach of incorporating interactive and media-enhanced lectures to promote active learning in Calculus and General Physics courses. The pedagogical practice of using interactive techniques in lectures to require "heads-on" and "hands-on" learning, and involve students more as active participants than passive receivers is a part of academic curricular reform efforts undertaken currently by the mathematics, physics and chemistry departments at North Carolina A&T State University under the NSF funded project "Talent-21: Gateway for Advancing Science and Mathematics Talents."

  1. Direct interaction of natural and synthetic catechins with signal transducer activator of transcription 1 affects both its phosphorylation and activity

    KAUST Repository

    Menegazzi, Marta

    2013-12-10

    Our previous studies showed that (-)-epigallocatechin-3-gallate (EGCG) inhibits signal transducer activator of transcription 1 (STAT1) activation. Since EGCG may be a promising lead compound for new anti-STAT1 drug design, 15 synthetic catechins, characterized by the (-)-gallocatechin-3-gallate stereochemistry, were studied in the human mammary MDA-MB-231 cell line to identify the minimal structural features that preserve the anti-STAT1 activity. We demonstrate that the presence of three hydroxyl groups of B ring and one hydroxyl group in D ring is essential to preserve their inhibitory action. Moreover, a possible molecular target of these compounds in the STAT1 pathway was investigated. Our results demonstrate a direct interaction between STAT1 protein and catechins displaying anti-STAT1 activity. In particular, surface plasmon resonance (SPR) analysis and molecular modeling indicate the presence of two putative binding sites (a and b) with different affinity. Based on docking data, site-directed mutagenesis was performed, and interaction of the most active catechins with STAT1 was studied with SPR to test whether Gln518 on site a and His568 on site b could be important for the catechin-STAT1 interaction. Data indicate that site b has higher affinity for catechins than site a as the highest affinity constant disappears in the H568ASTAT1 mutant. Furthermore, Janus kinase 2 (JAK2) kinase assay data suggest that the contemporary presence in vitro of STAT1 and catechins inhibits JAK2-elicited STAT1 phosphorylation. The very tight catechin-STAT1 interaction prevents STAT1 phosphorylation and represents a novel, specific and efficient molecular mechanism for the inhibition of STAT1 activation. © Copyright 2014 Federation of European Biochemical Societies. All rights reserved.

  2. Vaporization, fusion and sublimation enthalpies of the dicarboxylic acids from C4 to C14 and C16

    International Nuclear Information System (INIS)

    Roux, Maria Victoria; Temprado, Manuel; Chickos, James S.

    2005-01-01

    The fusion enthalpies of the series butanedioic acid through to tetradecanedioic acid and hexadecanedioic acids have been measured by DSC. In addition to fusion, a number of solid-solid phase transitions have also been detected in these diacids. The vaporization enthalpies of these compounds have been measured by correlation gas chromatography using the vaporization enthalpies of butanedioic, hexanedioic and decanedioic acids as standards. The vaporization enthalpies of the diacids from C 4 to C 10 correlated linearly with the number of methylene groups present. Above C 10 , the vaporization enthalpies of C 11 -C 14 and C 16 begin to deviate from linearity. The vaporization enthalpies for these compounds are dependent on the temperature of the GC column used. Similar departure from linearity has also been observed previously in the sublimation enthalpies for these compounds. The results are discussed in terms of formation of a cyclic intramolecular hydrogen bonded network in the gas phase similar to the bimolecular association observed in smaller mono-carboxylic acids at ambient temperatures

  3. Prediction of failure enthalpy and reliability of irradiated fuel rod under reactivity-initiated accidents by means of statistical approach

    International Nuclear Information System (INIS)

    Nam, Cheol; Choi, Byeong Kwon; Jeong, Yong Hwan; Jung, Youn Ho

    2001-01-01

    During the last decade, the failure behavior of high-burnup fuel rods under RIA has been an extensive concern since observations of fuel rod failures at low enthalpy. Of great importance is placed on failure prediction of fuel rod in the point of licensing criteria and safety in extending burnup achievement. To address the issue, a statistics-based methodology is introduced to predict failure probability of irradiated fuel rods. Based on RIA simulation results in literature, a failure enthalpy correlation for irradiated fuel rod is constructed as a function of oxide thickness, fuel burnup, and pulse width. From the failure enthalpy correlation, a single damage parameter, equivalent enthalpy, is defined to reflect the effects of the three primary factors as well as peak fuel enthalpy. Moreover, the failure distribution function with equivalent enthalpy is derived, applying a two-parameter Weibull statistical model. Using these equations, the sensitivity analysis is carried out to estimate the effects of burnup, corrosion, peak fuel enthalpy, pulse width and cladding materials used

  4. Quantum mechanics study of the hydroxyethylamines-BACE-1 active site interaction energies

    Science.gov (United States)

    Gueto-Tettay, Carlos; Drosos, Juan Carlos; Vivas-Reyes, Ricardo

    2011-06-01

    The identification of BACE-1, a key enzyme in the production of Amyloid-β (Aβ) peptides, generated by the proteolytic processing of amyloid precursor protein, was a major advance in the field of Alzheimer's disease as this pathology is characterized by the presence of extracellular senile plaques, mainly comprised of Aβ peptides. Hydroxyethylamines have demonstrated a remarkable potential, like candidate drugs, for this disease using BACE-1 as target. Density Functional Theory calculations were employed to estimate interaction energies for the complexes formed between the hydroxyethylamine derivated inhibitors and 24 residues in the BACE-1 active site. The collected data offered not only a general but a particular quantitative description that gives a deep insight of the interactions in the active site, showing at the same time how ligand structural variations affect them. Polar interactions are the major energetic contributors for complex stabilization and those ones with charged aspartate residues are highlighted, as they contribute over 90% of the total attractive interaction energy. Ligand-ARG296 residue interaction reports the most repulsive value and decreasing of the magnitude of this repulsion can be a key feature for the design of novel and more potent BACE-1 inhibitors. Also it was explained why sultam derivated BACE-1 inhibitors are better ones than lactam based. Hydrophobic interactions concentrated at S1 zone and other relevant repulsions and attractions were also evaluated. The comparison of two different theory levels (X3LYP and M062X) allowed to confirm the relevance of the detected interactions as each theory level has its own strength to depict the forces involved, as is the case of M062X which is better describing the hydrophobic interactions. Those facts were also evaluated and confirmed by comparing the quantitative trend, of selected ligand-residue interactions, with MP2 theory level as reference standard method for electrostatic plus

  5. Interactions of psychosocial factors with built environments in explaining adolescents' active transportation.

    Science.gov (United States)

    Wang, Xiaobo; Conway, Terry L; Cain, Kelli L; Frank, Lawrence D; Saelens, Brian E; Geremia, Carrie; Kerr, Jacqueline; Glanz, Karen; Carlson, Jordan A; Sallis, James F

    2017-07-01

    The present study examined independent and interacting associations of psychosocial and neighborhood built environment variables with adolescents' reported active transportation. Moderating effects of adolescent sex were explored. Mixed-effects regression models were conducted on data from the Teen Environment and Neighborhood observational study (N=928) in the Seattle, WA and Baltimore regions 2009-2011. Frequency index of active transportation to neighborhood destinations (dependent variable) and 7 psychosocial measures were reported by adolescents. Built environment measures included home walkability and count of nearby parks and recreation facilities using GIS procedures and streetscape quality from environmental audits. Results indicated all 3 environmental variables and 3 psychosocial variables (self-efficacy, social support from peers, and enjoyment of physical activity) had significant positive main effects with active transportation (Pstransportation (Pstransportation was found among adolescents with the combination of activity-supportive built environment and positive psychosocial characteristics. Three-way interactions with sex indicated similar associations for girls and boys, with one exception. Results provided modest support for the ecological model principle of interactions across levels, highlight the importance of both built environment and psychosocial factors in shaping adolescents' active transportation, demonstrated the possibility of sex-specific findings, and suggested strategies for improving adolescents' active transportation may be most effective when targeting multiple levels of influence. Copyright © 2017 Elsevier Inc. All rights reserved.

  6. Direct molecular interactions between Beclin 1 and the canonical NFκB activation pathway.

    Science.gov (United States)

    Niso-Santano, Mireia; Criollo, Alfredo; Malik, Shoaib Ahmad; Michaud, Michael; Morselli, Eugenia; Mariño, Guillermo; Lachkar, Sylvie; Galluzzi, Lorenzo; Maiuri, Maria Chaira; Kroemer, Guido

    2012-02-01

    General (macro)autophagy and the activation of NFκB constitute prominent responses to a large array of intracellular and extracellular stress conditions. The depletion of any of the three subunits of the inhibitor of NFκB (IκB) kinase (IKKα, IKKβ, IKKγ/NEMO), each of which is essential for the canonical NFκB activation pathway, limits autophagy induction by physiological or pharmacological triggers, while constitutive active IKK subunits suffice to stimulate autophagy. The activation of IKK usually relies on TGFβ-activated kinase 1 (TAK1), which is also necessary for the optimal induction of autophagy in multiple settings. TAK1 interacts with two structurally similar co-activators, TAK1-binding proteins 2 and 3 (TAB2 and TAB3). Importantly, in resting conditions both TAB2 and TAB3 bind the essential autophagic factor Beclin 1, but not TAK1. In response to pro-autophagic stimuli, TAB2 and TAB3 dissociate from Beclin 1 and engage in stimulatory interactions with TAK1. The inhibitory interaction between TABs and Beclin 1 is mediated by their coiled-coil domains (CCDs). Accordingly, the overexpression of either TAB2 or TAB3 CCD stimulates Beclin 1- and TAK1-dependent autophagy. These results point to the existence of a direct molecular crosstalk between the canonical NFκB activation pathway and the autophagic core machinery that guarantees the coordinated induction of these processes in response to stress.

  7. Highly functionalized piperidines: Free radical scavenging, anticancer activity, DNA interaction and correlation with biological activity

    OpenAIRE

    Suvankar Das; Cristiane J. da Silva; Marina de M. Silva; Maria Dayanne de A. Dantas; Ângelo de Fátima; Ana Lúcia T. Góis Ruiz; Cleiton M. da Silva; João Ernesto de Carvalho; Josué C.C. Santos; Isis M. Figueiredo; Edeildo F. da Silva-Júnior; Thiago M. de Aquino; João X. de Araújo-Júnior; Goutam Brahmachari; Luzia Valentina Modolo

    2018-01-01

    Twenty-five piperidines were studied as potential radical scavengers and antitumor agents. Quantitative interaction of compounds with ctDNA using spectroscopic techniques was also evaluated. Our results demonstrate that the evaluated piperidines possesses different abilities to scavenge the radical 2,2-diphenyl-1-picrylhydrazyl (DPPH) and the anion radical superoxide (·O2−). The piperidine 19 was the most potent radical DPPH scavenger, while the most effective to ·O2− scavenger was piperidine...

  8. The enthalpy of solid scandium in the temperature range 406 - 1812 K

    International Nuclear Information System (INIS)

    Lyapunov, K.M.; Baginskij, A.V.; Stankus, S.V.

    2001-01-01

    Enthalpy of pure scandium was measured on massive calorimeter in the range from 406 to 1812 K by mixing method. The enthalpy of face centered close cubic lattice - body centered cubic lattice transformation is equal to ΔH t 4068 J/mol. Obtained value within the limits of error is compatible with the results given earlier (4009 J/mol). The dependence of the middle specific heat of scandium C p (T) on the temperature was shown in correlation with the results of other works. The results of the conducted experiments reinforce the conclusion made earlier about an absence (or a little) in the decomposition of an anharmonic component of the oscillation specific heat of scandium C p a (T) members proportional to the first or the second degrees of temperature [ru

  9. Evaluation of enthalpy of interfacial reactions from temperature dependency of interfacial equilibrium

    International Nuclear Information System (INIS)

    Kallay, Nikola; Cop, Ana

    2005-01-01

    Temperature dependency of equilibrium at metal oxide-aqueous electrolyte solution interface was analyzed by numerical simulation. Derivations of inner surface potential with respect to temperature were performed at constant values of several different parameters. When surface charge density in inner plane was kept constant the reasonable results were obtained, i.e. the electrostatic contribution to enthalpy of protonation of amphotheric surface sites was found to be positive in the pH region below the point of zero potential and negative above this point. All other examined possibilities produced opposite results. Derivation of empirical interfacial equilibrium constant at constant surface potential indicated that electrostatic effect on protonation entropy is negligible and that electrostatic contributions to reaction Gibbs energy and enthalpy are equal and directly related to the surface potential in the inner plane

  10. Free Energy, Enthalpy and Entropy from Implicit Solvent End-Point Simulations.

    Science.gov (United States)

    Fogolari, Federico; Corazza, Alessandra; Esposito, Gennaro

    2018-01-01

    Free energy is the key quantity to describe the thermodynamics of biological systems. In this perspective we consider the calculation of free energy, enthalpy and entropy from end-point molecular dynamics simulations. Since the enthalpy may be calculated as the ensemble average over equilibrated simulation snapshots the difficulties related to free energy calculation are ultimately related to the calculation of the entropy of the system and in particular of the solvent entropy. In the last two decades implicit solvent models have been used to circumvent the problem and to take into account solvent entropy implicitly in the solvation terms. More recently outstanding advancement in both implicit solvent models and in entropy calculations are making the goal of free energy estimation from end-point simulations more feasible than ever before. We review briefly the basic theory and discuss the advancements in light of practical applications.

  11. Vapor pressures and enthalpies of vaporization of a series of 1- and 2-halogenated naphthalenes

    International Nuclear Information System (INIS)

    Verevkin, Sergey P.

    2003-01-01

    Molar enthalpies of vaporization, Δ l g H m 0 , of 1-methyl-naphthalene, 1-chloro-napthalene, 2-chloro-naphthalene, 1-bromo-naphthalene, 2-bromo-naphthalene, and 1-iodo-naphthalene, as well as molar enthalpies of sublimation, Δ s g H m 0 , of 2-chloro-naphthalene and 2-bromo-naphthalene have been obtained from the temperature dependence of the vapor pressure determined with the transpiration method. These values and the correlation gas-chromatography method, based on the Kovat's index, have been used to determine Δ l g H m 0 and Δ s g H m 0 of 2-iodo-naphthalene. Results obtained in this work have been compared with those from the literature and found consistent

  12. Air to air fixed plate enthalpy heat exchanger, performance variation and energy analysis

    Energy Technology Data Exchange (ETDEWEB)

    Nasif, Mohammad Shakir [Universiti Teknologi Petronas, Bandar Seri Iskandar (Malaysia); Alwaked, Rafat [Prince Mohammad Bin Fahd University, Al Khobar (Saudi Arabia); Behnia, Masud [University of Sydney, Sydney (Australia); Morrison, Graham [The University of New South Wales, Sydney (Australia)

    2013-11-15

    The thermal performance of a Z shape enthalpy heat exchanger utilising 70 gsm Kraft paper as the heat and moisture transfer surface has been investigated. Effects of different inlet air humidity ratio conditions on the heat exchanger effectiveness and on the energy recovered by the heat exchanger have been the main focus of this investigation. A typical air conditioning cooling coil which incorporates an enthalpy heat exchanger has been modelled for tropical climate. Under test conditions, results have shown that latent effectiveness and the moisture resistance coefficient have strong dependency on the inlet air humidity ratio. Moreover, the latent effectiveness has been found to be strongly dependent on the moisture resistance coefficient rather than the convective mass transfer coefficient. Finally, annual energy analysis for Singapore weather conditions have also shown that energy recovered under variable inlet air conditions is 15% less than that recovered under constant inlet air conditions for the same heat exchanger.

  13. Experimental Determination of the Formation Enthalpy of Calcium Cobaltate from Sol–Gel Precursors

    DEFF Research Database (Denmark)

    Holgate, Tim C.; Wu, NingYu; Van Nong, Ngo

    2017-01-01

    Calcium cobaltate (Ca3Co4O9) remains one of the most promising p-type oxide materials for high-temperature thermoelectric energy conversion. While much progress has been made in refining our understanding of the unique structure of the material, as well as optimization of the transport properties...... as observations of its decomposition into the Ca3Co2O6 phase. The reaction enthalpy of forming Ca3Co4O9 from CaCO3 and Co3O4 sol–gel precursors was determined to be +284 (±2%) kJ/mol, leading to a standard enthalpy of Ca3Co4O9 of −3307 (±3.5%) kJ/mol....

  14. Enthalpy increment measurements of NaCrO2 using a high temperature Calvet calorimeter

    International Nuclear Information System (INIS)

    Iyer, V.S.; Jayanthi, K.; Ramarao, G.A.; Venugopal, V.; Sood, D.D.

    1991-01-01

    Enthalpy increment measurements on NaCrO 2 (s) were carried out in the temperature range 323 to 839 K using a high temperature Calvet micro calorimeter. The enthalpy increment values were least-squares fitted with temperature with the constraint that (Hdeg T - Hdeg 298 ) at 298.18 K equals zero, and can be given by: (Hdeg T - Hdeg 298 ) J/mol) ± 336 = -23515 + 75.364T(K) + 0.01256T 2 (K) (323 to 839 K). The first differential of the above equation with temperature gives the constant pressure molar heat capacity of NaCrO 2 (s), which is given by: Cdeg p (NaCrO 2 , s, T) (J/K mol) = 75.364 + 0.02512T(K). The thermal properties of NaCrO 2 (s) were calculated using the molar heat capacities from the present study and Sdeg(298 K) from the literature. (orig.)

  15. The vapor pressure and enthalpy of vaporization of M-xylene

    Energy Technology Data Exchange (ETDEWEB)

    Rothenberg, S J; Seiler, F A; Bechtold, W E; Eidson, A F

    1988-12-01

    We measured the vapor pressure of m-xylene over the temperature range 273 to 293 deg K with a single-sided capacitance manometer. The enthalpy of vaporization was 42.2 {+-} 0.1 (SE) kj/ g{center_dot}mol. Combining our own data with previously published data, we recommend using the values 42.0, 40.6, and 39.1 ({+-} 0.1) (SE) kjg{center_dot}mol for the enthalpy of vaporization of m-xylene at 300, 340, and 380 deg. K, respectively, and a value for the change in heat capacity on vaporization ({delta}Cpdeg.) of 35 {+-} 3 (SE) J/g{center_dot}mol{center_dot}K over the temperature range studied. (author)

  16. The vapor pressure and enthalpy of vaporization of M-xylene

    International Nuclear Information System (INIS)

    Rothenberg, S.J.; Seiler, F.A.; Bechtold, W.E.; Eidson, A.F.

    1988-01-01

    We measured the vapor pressure of m-xylene over the temperature range 273 to 293 deg K with a single-sided capacitance manometer. The enthalpy of vaporization was 42.2 ± 0.1 (SE) kj/ g·mol. Combining our own data with previously published data, we recommend using the values 42.0, 40.6, and 39.1 (± 0.1) (SE) kjg·mol for the enthalpy of vaporization of m-xylene at 300, 340, and 380 deg. K, respectively, and a value for the change in heat capacity on vaporization (ΔCpdeg.) of 35 ± 3 (SE) J/g·mol·K over the temperature range studied. (author)

  17. Free Energy, Enthalpy and Entropy from Implicit Solvent End-Point Simulations

    Directory of Open Access Journals (Sweden)

    Federico Fogolari

    2018-02-01

    Full Text Available Free energy is the key quantity to describe the thermodynamics of biological systems. In this perspective we consider the calculation of free energy, enthalpy and entropy from end-point molecular dynamics simulations. Since the enthalpy may be calculated as the ensemble average over equilibrated simulation snapshots the difficulties related to free energy calculation are ultimately related to the calculation of the entropy of the system and in particular of the solvent entropy. In the last two decades implicit solvent models have been used to circumvent the problem and to take into account solvent entropy implicitly in the solvation terms. More recently outstanding advancement in both implicit solvent models and in entropy calculations are making the goal of free energy estimation from end-point simulations more feasible than ever before. We review briefly the basic theory and discuss the advancements in light of practical applications.

  18. Electrical resistivities and solvation enthalpies for solutions of salts in liquid alkali metals

    International Nuclear Information System (INIS)

    Hubberstey, P.; Dadd, A.T.

    1982-01-01

    An empirical correlation is shown to exist between the resistivity coefficients drho/dc for solutes in liquid alkali metals and the corresponding solvation enthalpies Usub(solvn) of the neutral gaseous solute species. Qualitative arguments based on an electrostatic solvation model in which the negative solute atom is surrounded by a solvation sphere of positive solvent ion cores are used to show that both parameters are dependent on the charge density of the solute atom and hence on the extent of charge transfer from solvent to solute. Thus as the charge density of the solute increases, the solvation enthalpy increases regularly and the resistivity coefficients pass through a maximum to give the observed approximately parabolic drho/dc versus Usub(solvn) relationship. (Auth.)

  19. On determination of enthalpies of complex formation reactions by means of temperature coefficient of complexing degree

    International Nuclear Information System (INIS)

    Povar, I.G.

    1995-01-01

    Equations describing the relation between temperature coefficient of ∂lnα/∂T complexing degree and the sum of changes in the enthalpy of complex formation of the composition M m L n δH mn multiplied by the weight coefficients k mm , are presented. A method to determine changes in the enthalpy of certain ΔH mm reactions from ∂lnα/∂T derivatives has been suggested. The best approximating equation from lnα/(T) dependence has been found. Errors of thus determined δH mm values are estimated and the results of calculation experiment for the system In 3+ -F - are provided. 10 refs., 2 figs., 3 tabs

  20. Generalized enthalpy model of a high-pressure shift freezing process

    KAUST Repository

    Smith, N. A. S.

    2012-05-02

    High-pressure freezing processes are a novel emerging technology in food processing, offering significant improvements to the quality of frozen foods. To be able to simulate plateau times and thermal history under different conditions, in this work, we present a generalized enthalpy model of the high-pressure shift freezing process. The model includes the effects of pressure on conservation of enthalpy and incorporates the freezing point depression of non-dilute food samples. In addition, the significant heat-transfer effects of convection in the pressurizing medium are accounted for by solving the two-dimensional Navier-Stokes equations. We run the model for several numerical tests where the food sample is agar gel, and find good agreement with experimental data from the literature. © 2012 The Royal Society.

  1. Theoretical calculation of enthalpy of formation of multiconformational molecules: 1,2-ethanediol, propanediols, and glycerol

    Science.gov (United States)

    Dorofeeva, Olga V.; Suchkova, Taisiya A.

    2018-04-01

    The gas-phase enthalpies of formation of four molecules with high flexibility, which leads to the existence of a large number of low-energy conformers, were calculated with the G4 method to see whether the lowest energy conformer is sufficient to achieve high accuracy in the computed values. The calculated values were in good agreement with the experiment, whereas adding the correction for conformer distribution makes the agreement worse. The reason for this effect is a large anharmonicity of low-frequency torsional motions, which is ignored in the calculation of ZPVE and thermal enthalpy. It was shown that the approximate correction for anharmonicity estimated using a free rotor model is of very similar magnitude compared with the conformer correction but has the opposite sign, and thus almost fully compensates for it. Therefore, the common practice of adding only the conformer correction is not without problems.

  2. The thermodynamic properties of the upper continental crust: Exergy, Gibbs free energy and enthalpy

    International Nuclear Information System (INIS)

    Valero, Alicia; Valero, Antonio; Vieillard, Philippe

    2012-01-01

    This paper shows a comprehensive database of the thermodynamic properties of the most abundant minerals of the upper continental crust. For those substances whose thermodynamic properties are not listed in the literature, their enthalpy and Gibbs free energy are calculated with 11 different estimation methods described in this study, with associated errors of up to 10% with respect to values published in the literature. Thanks to this procedure we have been able to make a first estimation of the enthalpy, Gibbs free energy and exergy of the bulk upper continental crust and of each of the nearly 300 most abundant minerals contained in it. Finally, the chemical exergy of the continental crust is compared to the exergy of the concentrated mineral resources. The numbers obtained indicate the huge chemical exergy wealth of the crust: 6 × 10 6 Gtoe. However, this study shows that approximately only 0.01% of that amount can be effectively used by man.

  3. Down-Hole Heat Exchangers: Modelling of a Low-Enthalpy Geothermal System for District Heating

    Directory of Open Access Journals (Sweden)

    M. Carlini

    2012-01-01

    Full Text Available In order to face the growing energy demands, renewable energy sources can provide an alternative to fossil fuels. Thus, low-enthalpy geothermal plants may play a fundamental role in those areas—such as the Province of Viterbo—where shallow groundwater basins occur and conventional geothermal plants cannot be developed. This may lead to being fuelled by locally available sources. The aim of the present paper is to exploit the heat coming from a low-enthalpy geothermal system. The experimental plant consists in a down-hole heat exchanger for civil purposes and can supply thermal needs by district heating. An implementation in MATLAB environment is provided in order to develop a mathematical model. As a consequence, the amount of withdrawable heat can be successfully calculated.

  4. Thermodynamics of interactions between mammalian cytochromes P450 and b5.

    Science.gov (United States)

    Yablokov, Evgeny; Florinskaya, Anna; Medvedev, Alexei; Sergeev, Gennady; Strushkevich, Natallia; Luschik, Alexander; Shkel, Tatsiana; Haidukevich, Irina; Gilep, Andrei; Usanov, Sergey; Ivanov, Alexis

    2017-04-01

    Cytochromes P450 (CYPs) play an important role in the metabolism of xenobiotics and various endogenous substrates. Being a crucial component of the microsomal monooxygenase system, CYPs are involved in numerous protein-protein interactions. However, mechanisms underlying molecular interactions between components of the monooxygenase system still need better characterization. In this study thermodynamic parameters of paired interactions between mammalian CYPs and cytochromes b5 (CYB5) have been evaluated using a Surface Plasmon Resonance (SPR) based biosensor Biacore 3000. Analysis of 18 pairs of CYB5-CYP complexes formed by nine different isoforms of mammalian CYPs and two isoforms of human CYB5 has shown that thermodynamically these complexes can be subdivided into enthalpy-driven and entropy-driven groups. Formation of the enthalpy-driven complexes was observed in the case of microsomal CYPs allosterically regulated by CYB5 (CYB5A-CYP3A4, CYB5A-CYP3A5, CYB5A-CYP17A1). The entropy-driven complexes were formed when CYB5 had no effect on the CYP activity (CYB5A-CYP51A1, CYB5A-CYP1B1, CYB5B-CYP11A1). Results of this study suggest that such interactions determining protein clustering are indirectly linked to the monooxygenase functioning. Positive ΔH values typical for such interactions may be associated with displacement of the solvation shells of proteins upon clustering. CYB5-CYP complex formation accompanied by allosteric regulation of CYP activity by CYB5 is enthalpy-dependent. Copyright © 2017 Elsevier Inc. All rights reserved.

  5. Accurate Experimental and Theoretical Enthalpies of Association of TiCl4 with Typical Lewis Bases Used in Heterogeneous Ziegler-Natta Catalysis

    KAUST Repository

    Credendino, Raffaele

    2017-09-18

    Adducts of TiCl4 with Lewis bases used as internal or external donors in heterogeneous Ziegler-Natta (ZN) catalysis represents a fundamental interaction contributing to the final composition of MgCl2 supported ZN-catalysts. This study presents the accurate experimental evaluation, from titration calorimetry, of the formation enthalpy of TiCl4 adducts with 15 Lewis bases of industrial interests. In addition, we report accurate energies of association of TiCl4 with the same Lewis bases from calculations at the DLPNO-CCSD(T) level of theory. These accurate experimental and theoretical association values are compared with selected methods based on density functional theory (DFT) in combination with popular continuum solvation models. Calculations suggest that the PBE-D3, and M06 functionals in combination with a triple-ζ plus polarization quality basis set provide the best performance when the basis set superposition error (BSSE) is not removed from the association energies. Cleaning the association energies by the BSSE with the counterpoise protocol suggests the B3LYP-D3, TPSS-D3 and M06L as the best performing functionals. Introducing solvent effects with the PCM and SMD continuum solvation models allows comparing the DFT based association enthalpies with the experimental values obtained from titration calorimetry. Both solvation models in combination with the PBE-D3, PBE0-D3, B3LYP-D3, TPSS-D3, M06L, and M06 functionals provide association enthalpies close to the experimental values with MUEs in range 10 – 15 kJ/mol.

  6. Excess enthalpies of the ternary mixtures: {tetrahydrofuran + 3-methylpentane + (octane or decane)} at the temperature 298.15 K

    International Nuclear Information System (INIS)

    Wang Zhaohui; Benson, George C.; Lu, Benjamin C.-Y.

    2003-01-01

    Measurements of excess molar enthalpies at the temperature 298.15 K in a flow microcalorimeter, are reported for the two ternary mixtures {X 1 C 4 H 8 O + X 2 CH 3 CH 2 CH(CH 3 )CH 2 CH 3 + (1-X 1 -X 2 )CH 3 (CH 2 ) v-2 CH 3 } with v=8 and 10. Smooth representations of the results are described and used to construct constant-enthalpy contours on Roozeboom diagrams. It is shown that useful estimates of the ternary enthalpies can be obtained from the Liebermann-Fried model, using only the physical properties of the components and their binary mixtures

  7. Group vector space method for estimating enthalpy of vaporization of organic compounds at the normal boiling point.

    Science.gov (United States)

    Wenying, Wei; Jinyu, Han; Wen, Xu

    2004-01-01

    The specific position of a group in the molecule has been considered, and a group vector space method for estimating enthalpy of vaporization at the normal boiling point of organic compounds has been developed. Expression for enthalpy of vaporization Delta(vap)H(T(b)) has been established and numerical values of relative group parameters obtained. The average percent deviation of estimation of Delta(vap)H(T(b)) is 1.16, which show that the present method demonstrates significant improvement in applicability to predict the enthalpy of vaporization at the normal boiling point, compared the conventional group methods.

  8. Outlook on principles for designing integrated and cascade use of low enthalpy geothermal energy in Albania

    International Nuclear Information System (INIS)

    Frasheri, Alfred

    2000-01-01

    In the countries of Western Europe, USA and Japan, the technologies of a new generation evolved to exploit high and low enthalpy geothermal sources and mineral waters. There are great experiences for modern complex exploitation of these resources, which increase natural wealth values, in European Community Countries. In Albania, rich in geothermal resources of low enthalpy and mineral waters, similar new technologies have been either partly developed or remain still untouched. Modern complex exploitation is very rare phenomena. Large numbers of geothermal energy of high and low enthalpy resources, a lot of mineral water sources and some CO 2 gas reservoirs represent the base for successfully application of modern technologies in Albania, to achieve economic effectively and success of complex exploitation. Actuality, there are many geothermal, hydrogeological, hydrochemical, biological and medical investigations and studies of thermal and mineral water resources carried out in Albania. Generally, these investigations and studies are separated each from the other. Their information and data will serve for studies and evaluations in Albania regional scale. These studies and evaluations are necessary to well know in regional plane the thermal and mineral water resources potential and geothermal market of the Albania. According to results of these new studies, the evaluation for the perspective level of the best areas in country will be necessary. After the evaluation is possible to start investments in these areas. These investments will be profitable in a short period of time. Integrated and cascade use of geothermal energy of low enthalpy it is important condition for profitable investment. In Albania, there are several geothermal energy sources that can be used. Such geothermal energy sources are natural thermal water springs and deep wells with a temperature of up to 65,5 o C. Deep abandoned oil wells can be used as 'Vertical Earth Heat Probe'. The integrated and

  9. Methanol wetting enthalpy on few-layer graphene decorated hierarchical carbon foam for cooling applications

    Energy Technology Data Exchange (ETDEWEB)

    Paul, R., E-mail: paul24@purdue.edu [Birck Nanotechnolgy Center, Purdue University, West Lafayette, IN 47907 (United States); Zemlyanov, D. [Birck Nanotechnolgy Center, Purdue University, West Lafayette, IN 47907 (United States); Voevodin, A.A.; Roy, A.K. [Materials and Manufacturing Directorate, Air Force Research Laboratory, WPAFB, OH 45433 (United States); Fisher, T.S. [Birck Nanotechnolgy Center, Purdue University, West Lafayette, IN 47907 (United States); Department of Mechanical Engineering, Purdue University, West Lafayette, IN 47907 (United States)

    2014-12-01

    Vertical few-layer thick graphene petals are grown on macro-porous carbon foam surfaces having an intrinsic open porosity of 75%. This provides a hierarchical porous structure with a potential for surface adsorption/desorption or wetting/dewetting based thermal energy storage applications. Carbon foams have a combined advantage of large surface area and high thermal conductivity critical for thermal energy storage, but they are prone to oxidation and exhibit low adsorption enthalpies for lightweight hydrocarbons. Here we report graphene petal decoration of carbon foam surfaces and subsequent chemical modification through boron nitride incorporation in hexagonal carbon planes of both carbon foams and graphene petals. This chemically reactive hierarchical structure is characterized with FESEM, Raman, XRD, and XPS measurements. Methanol wetting enthalpy of this three-dimensional hierarchical material was measured with a solution calorimeter, and had shown a six fold increase (from 78 to 522 J/g of foam) as compared to the carbon foam prior to the surface modification. Influences of petal decoration on the surface morphology of carbon foam, BN chemical modification, structure and stoichiometry of the hierarchical material surface, and methanol wetting enthalpy improvement are discussed in detail. The applicability of this hierarchical porous material for thermal energy applications is established. - Highlights: • 500 nm thick few layer graphene petals decoration vertically on macroporous carbon foam surface. • Microwave heating assisted chemical treatment for boron-nitride modification. • Defective petals edges due to boron nitride domain formation. • 20 at. % boron and nitrogen incorporation. • Six fold increase in methanol wetting enthalpy on boron-nitride modification.

  10. A Mixed Enthalpy-Temperature Finite Element Method For Generalized Phase-Change Problems

    DEFF Research Database (Denmark)

    krabbenhøft, Kristian; Damkilde, Lars

    2003-01-01

    In a large number of problems of engineering interest the transition of the material from one phase to another is of vital importance in describing the overall physical behaviour. Common applications include metal casting, freezing and thawing of foodstuffs and other biological materials, ground ...... freezing and solar energy storage. The phase-change problem is characterized by an abrupt change in enthalpy per unit temperature in a narrow temperature range around the freezing point....

  11. Investigating ultra high-enthalpy geothermal systems: a collaborative initiative to promote scientific opportunities

    Science.gov (United States)

    Elders, W. A.; Nielson, D.; Schiffman, P.; Schriener, A., Jr.

    2014-12-01

    Scientists, engineers, and policy makers gathered at a workshop in the San Bernardino Mountains of southern California in October 2013 to discuss the science and technology involved in developing high-enthalpy geothermal fields. A typical high-enthalpy geothermal well between 2000 and 3000 m deep produces a mixture of hot water and steam at 200-300 °C that can be used to generate about 5-10 MWe of electric power. The theme of the workshop was to explore the feasibility and economic potential of increasing the power output of geothermal wells by an order of magnitude by drilling deeper to reach much higher pressures and temperatures. Development of higher enthalpy geothermal systems for power production has obvious advantages; specifically higher temperatures yield higher power outputs per well so that fewer wells are needed, leading to smaller environmental footprints for a given size of power plant. Plans for resource assessment and drilling in such higher enthalpy areas are already underway in Iceland, New Zealand, and Japan. There is considerable potential for similar developments in other countries that already have a large production of electricity from geothermal steam, such as Mexico, the Philippines, Indonesia, Italy, and the USA. However drilling deeper involves technical and economic challenges. One approach to mitigating the cost issue is to form a consortium of industry, government and academia to share the costs and broaden the scope of investigation. An excellent example of such collaboration is the Iceland Deep Drilling Project (IDDP), which is investigating the economic feasibility of producing electricity from supercritical geothermal reservoirs, and this approach could serve as model for future developments elsewhere. A planning committee was formed to explore creating a similar initiative in the USA.

  12. Thermodynamics of Uranyl Minerals: Enthalpies of Formation of Uranyl Oxide Hydrates

    Energy Technology Data Exchange (ETDEWEB)

    K. Kubatko; K. Helean; A. Navrotsky; P.C. Burns

    2005-05-11

    The enthalpies of formation of seven uranyl oxide hydrate phases and one uranate have been determined using high-temperature oxide melt solution calorimetry: [(UO{sub 2}){sub 4}O(OH){sub 6}](H{sub 2}O){sub 5}, metaschoepite; {beta}-UO{sub 2}(OH){sub 2}; CaUO{sub 4}; Ca(UO{sub 2}){sub 6}O{sub 4}(OH){sub 6}(H{sub 2}O){sub 8}, becquerelite; Ca(UO{sub 2}){sub 4}O{sub 3}(OH){sub 4}(H{sub 2}O){sub 2}; Na(UO{sub 2})O(OH), clarkeite; Na{sub 2}(UO{sub 2}){sub 6}O{sub 4}(OH){sub 6}(H{sub 2}O){sub 7}, the sodium analogue of compreignacite and Pb{sub 3}(UO{sub 2}){sub 8}O{sub 8}(OH){sub 6}(H{sub 2}O){sub 2}, curite. The enthalpy of formation from the binary oxides, {Delta}H{sub f-ox}, at 298 K was calculated for each compound from the respective drop solution enthalpy, {Delta}H{sub ds}. The standard enthalpies of formation from the elements, {Delta}H{sub f}{sup o}, at 298 K are -1791.0 {+-} 3.2, -1536.2 {+-} 2.8, -2002.0 {+-} 3.2, -11389.2 {+-} 13.5, -6653.1 {+-} 13.8, -1724.7 {+-} 5.1, -10936.4 {+-} 14.5 and -13163.2 {+-} 34.4 kJ mol{sup -1}, respectively. These values are useful in exploring the stability of uranyl oxide hydrates in auxiliary chemical systems, such as those expected in U-contaminated environments.

  13. Standard enthalpies of formation of selected Rh2YZ Heusler compounds

    International Nuclear Information System (INIS)

    Yin, Ming; Nash, Philip

    2015-01-01

    The standard enthalpies of formation (Δ f H°) of selected ternary Rh-based Rh 2 YZ (Y = Cu, Fe, Mn, Ni, Ru, Ti, V; Z = Al, Ga, In, Si, Ge, Sn) compounds were measured using high temperature direct reaction calorimetry. The measured standard enthalpies of formation (in kJ/mol of atoms) are, for the Heusler compound Rh 2 MnSn (−40.1 ± 3.6), for the B2-structured compounds: Rh 2 FeAl (−48.5 ± 2.9); Rh 2 MnAl (−72.4 ± 2.7); Rh 2 MnGa (−55.3 ± 2.0); Rh 2 MnIn (−35.3 ± 1.9), for the tetragonal compounds: Rh 2 FeSn (−28.9 ± 1.3); Rh 2 TiAl (−97.6 ± 2.2); Rh 2 TiGa (−79.0 ± 1.8); Rh 2 TiSn (−74.7 ± 3.1). Values are compared with those from first principles calculations in published papers and the Open Quantum Materials Database (OQMD). Lattice parameters of these compounds are determined using X-ray diffraction analysis (XRD). Microstructures were characterized using scanning electron microscopy (SEM) and Energy Dispersive Spectroscopy (EDS). - Highlights: • Standard enthalpies of formation of Rh 2 YZ were measured using a drop calorimeter. • Measured enthalpies agree with first principles data in general. • Lattice parameters and related phase relationships were consistent with literature data. • Rh 2 TiSn of tI8 structure were reported for the first time.

  14. Skin-friction measurements in high-enthalpy hypersonic boundary layers

    Science.gov (United States)

    Goyne, C. P.; Stalker, R. J.; Paull, A.

    2003-06-01

    Skin-friction measurements are reported for high-enthalpy and high-Mach-number laminar, transitional and turbulent boundary layers. The measurements were performed in a free-piston shock tunnel with air-flow Mach number, stagnation enthalpy and Reynolds numbers in the ranges of 4.4 6.7, 3 13 MJ kg(-1) and 0.16× 10(6) 21× 10(6) , respectively. Wall temperatures were near 300 K and this resulted in ratios of wall enthalpy to flow-stagnation enthalpy in the range of 0.1 0.02. The experiments were performed using rectangular ducts. The measurements were accomplished using a new skin-friction gauge that was developed for impulse facility testing. The gauge was an acceleration compensated piezoelectric transducer and had a lowest natural frequency near 40 kHz. Turbulent skin-friction levels were measured to within a typical uncertainty of ± 7%. The systematic uncertainty in measured skin-friction coefficient was high for the tested laminar conditions; however, to within experimental uncertainty, the skin-friction and heat-transfer measurements were in agreement with the laminar theory of van Driest (1952). For predicting turbulent skin-friction coefficient, it was established that, for the range of Mach numbers and Reynolds numbers of the experiments, with cold walls and boundary layers approaching the turbulent equilibrium state, the Spalding & Chi (1964) method was the most suitable of the theories tested. It was also established that if the heat transfer rate to the wall is to be predicted, then the Spalding & Chi (1964) method should be used in conjunction with a Reynolds analogy factor near unity. If more accurate results are required, then an experimentally observed relationship between the Reynolds analogy factor and the skin-friction coefficient may be applied.

  15. An evaluation of interferences in heat production from low enthalpy geothermal doublets systems

    DEFF Research Database (Denmark)

    Willems, Cees J. L.; Nick, Hamidreza M.; Weltje, Gert Jan

    2017-01-01

    Required distance between doublet systems in low enthalpy geothermal heat exploitation is often not fully elucidated. The required distance aims to prevent negative interference influencing the utilisation efficiency of doublet systems. Currently production licence areas are often issued based...... and minimal required production temperature. The results of this study can be used to minimize negative interference or optimise positive interference aiming at improving geothermal doublet deployment efficiency. (C) 2017 The Authors. Published by Elsevier Ltd....

  16. Equivalent Temperature-Enthalpy Diagram for the Study of Ejector Refrigeration Systems

    Directory of Open Access Journals (Sweden)

    Mohammed Khennich

    2014-05-01

    Full Text Available The Carnot factor versus enthalpy variation (heat diagram has been used extensively for the second law analysis of heat transfer processes. With enthalpy variation (heat as the abscissa and the Carnot factor as the ordinate the area between the curves representing the heat exchanging media on this diagram illustrates the exergy losses due to the transfer. It is also possible to draw the paths of working fluids in steady-state, steady-flow thermodynamic cycles on this diagram using the definition of “the equivalent temperature” as the ratio between the variations of enthalpy and entropy in an analyzed process. Despite the usefulness of this approach two important shortcomings should be emphasized. First, the approach is not applicable for the processes of expansion and compression particularly for the isenthalpic processes taking place in expansion valves. Second, from the point of view of rigorous thermodynamics, the proposed ratio gives the temperature dimension for the isobaric processes only. The present paper proposes to overcome these shortcomings by replacing the actual processes of expansion and compression by combinations of two thermodynamic paths: isentropic and isobaric. As a result the actual (not ideal refrigeration and power cycles can be presented on equivalent temperature versus enthalpy variation diagrams. All the exergy losses, taking place in different equipments like pumps, turbines, compressors, expansion valves, condensers and evaporators are then clearly visualized. Moreover the exergies consumed and produced in each component of these cycles are also presented. The latter give the opportunity to also analyze the exergy efficiencies of the components. The proposed diagram is finally applied for the second law analysis of an ejector based refrigeration system.

  17. Improved simplified scheme of atom equivalents to calculate enthalpies of formation of alkyl radicals

    International Nuclear Information System (INIS)

    Castro, Eduardo A.

    2002-01-01

    An improved simplified method of atom equivalents is applied to the calculation of enthalpies of formation of several alkyl radicals. Some statistical mechanics and thermodynamic corrections are added to compare theoretical values with available experimental data. The estimation is quite satisfactory and the average error is similar to current experimental uncertainties, thus providing a direct and simple procedure for this sort of calculation when experimental results are unavailable or/and as an independent check when experimental data are in doubt. (Author) [es

  18. Using Enthalpy as a Prognostic Variable in Atmospheric Modelling with Variable Composition

    Science.gov (United States)

    2016-04-14

    Sela, personal communication, 2005). These terms are also routinely neglected in models. In models with a limited number of gaseous tracers, such as...so-called energy- exchange term (second term on the left- hand side) in Equation (5). The finite-difference schemes in existing atmospheric models have...equation for the sum of enthalpy and kinetic energy of horizontal motion is solved. This eliminates the energy- exchange term and automatically

  19. Standard enthalpies of formation of selected Rh{sub 2}YZ Heusler compounds

    Energy Technology Data Exchange (ETDEWEB)

    Yin, Ming, E-mail: myin1@hawk.iit.edu; Nash, Philip

    2015-11-25

    The standard enthalpies of formation (Δ{sub f}H°) of selected ternary Rh-based Rh{sub 2}YZ (Y = Cu, Fe, Mn, Ni, Ru, Ti, V; Z = Al, Ga, In, Si, Ge, Sn) compounds were measured using high temperature direct reaction calorimetry. The measured standard enthalpies of formation (in kJ/mol of atoms) are, for the Heusler compound Rh{sub 2}MnSn (−40.1 ± 3.6), for the B2-structured compounds: Rh{sub 2}FeAl (−48.5 ± 2.9); Rh{sub 2}MnAl (−72.4 ± 2.7); Rh{sub 2}MnGa (−55.3 ± 2.0); Rh{sub 2}MnIn (−35.3 ± 1.9), for the tetragonal compounds: Rh{sub 2}FeSn (−28.9 ± 1.3); Rh{sub 2}TiAl (−97.6 ± 2.2); Rh{sub 2}TiGa (−79.0 ± 1.8); Rh{sub 2}TiSn (−74.7 ± 3.1). Values are compared with those from first principles calculations in published papers and the Open Quantum Materials Database (OQMD). Lattice parameters of these compounds are determined using X-ray diffraction analysis (XRD). Microstructures were characterized using scanning electron microscopy (SEM) and Energy Dispersive Spectroscopy (EDS). - Highlights: • Standard enthalpies of formation of Rh{sub 2}YZ were measured using a drop calorimeter. • Measured enthalpies agree with first principles data in general. • Lattice parameters and related phase relationships were consistent with literature data. • Rh{sub 2}TiSn of tI8 structure were reported for the first time.

  20. Methanol wetting enthalpy on few-layer graphene decorated hierarchical carbon foam for cooling applications

    International Nuclear Information System (INIS)

    Paul, R.; Zemlyanov, D.; Voevodin, A.A.; Roy, A.K.; Fisher, T.S.

    2014-01-01

    Vertical few-layer thick graphene petals are grown on macro-porous carbon foam surfaces having an intrinsic open porosity of 75%. This provides a hierarchical porous structure with a potential for surface adsorption/desorption or wetting/dewetting based thermal energy storage applications. Carbon foams have a combined advantage of large surface area and high thermal conductivity critical for thermal energy storage, but they are prone to oxidation and exhibit low adsorption enthalpies for lightweight hydrocarbons. Here we report graphene petal decoration of carbon foam surfaces and subsequent chemical modification through boron nitride incorporation in hexagonal carbon planes of both carbon foams and graphene petals. This chemically reactive hierarchical structure is characterized with FESEM, Raman, XRD, and XPS measurements. Methanol wetting enthalpy of this three-dimensional hierarchical material was measured with a solution calorimeter, and had shown a six fold increase (from 78 to 522 J/g of foam) as compared to the carbon foam prior to the surface modification. Influences of petal decoration on the surface morphology of carbon foam, BN chemical modification, structure and stoichiometry of the hierarchical material surface, and methanol wetting enthalpy improvement are discussed in detail. The applicability of this hierarchical porous material for thermal energy applications is established. - Highlights: • 500 nm thick few layer graphene petals decoration vertically on macroporous carbon foam surface. • Microwave heating assisted chemical treatment for boron-nitride modification. • Defective petals edges due to boron nitride domain formation. • 20 at. % boron and nitrogen incorporation. • Six fold increase in methanol wetting enthalpy on boron-nitride modification

  1. A Mixed Enthalpy-Temperature Finite Element Method For Generalized Phase-Change Problems

    DEFF Research Database (Denmark)

    krabbenhøft, Kristian; Damkilde, Lars

    2003-01-01

    In a large number of problems of engineering interest the transition of the material from one phase to another is of vital importance in describing the overall physical behaviour. Common applications include metal casting, freezing and thawing of foodstuffs and other biological materials, ground...... freezing and solar energy storage. The phase-change problem is characterized by an abrupt change in enthalpy per unit temperature in a narrow temperature range around the freezing point....

  2. Active Learning in PhysicsTechnology and Research-based Techniques Emphasizing Interactive Lecture Demonstrations

    Science.gov (United States)

    Thornton, Ronald

    2010-10-01

    Physics education research has shown that learning environments that engage students and allow them to take an active part in their learning can lead to large conceptual gains compared to traditional instruction. Examples of successful curricula and methods include Peer Instruction, Just in Time Teaching, RealTime Physics, Workshop Physics, Scale-Up, and Interactive Lecture Demonstrations (ILDs). An active learning environment is often difficult to achieve in lecture sessions. This presentation will demonstrate the use of sequences of Interactive Lecture Demonstrations (ILDs) that use real experiments often involving real-time data collection and display combined with student interaction to create an active learning environment in large or small lecture classes. Interactive lecture demonstrations will be done in the area of mechanics using real-time motion probes and the Visualizer. A video tape of students involved in interactive lecture demonstrations will be shown. The results of a number of research studies at various institutions (including international) to measure the effectiveness of ILDs and guided inquiry conceptual laboratories will be presented.

  3. Plant-Derived Polyphenols Interact with Staphylococcal Enterotoxin A and Inhibit Toxin Activity.

    Science.gov (United States)

    Shimamura, Yuko; Aoki, Natsumi; Sugiyama, Yuka; Tanaka, Takashi; Murata, Masatsune; Masuda, Shuichi

    2016-01-01

    This study was performed to investigate the inhibitory effects of 16 different plant-derived polyphenols on the toxicity of staphylococcal enterotoxin A (SEA). Plant-derived polyphenols were incubated with the cultured Staphylococcus aureus C-29 to investigate the effects of these samples on SEA produced from C-29 using Western blot analysis. Twelve polyphenols (0.1-0.5 mg/mL) inhibited the interaction between the anti-SEA antibody and SEA. We examined whether the polyphenols could directly interact with SEA after incubation of these test samples with SEA. As a result, 8 polyphenols (0.25 mg/mL) significantly decreased SEA protein levels. In addition, the polyphenols that interacted with SEA inactivated the toxin activity of splenocyte proliferation induced by SEA. Polyphenols that exerted inhibitory effects on SEA toxic activity had a tendency to interact with SEA. In particular, polyphenol compounds with 1 or 2 hexahydroxydiphenoyl groups and/or a galloyl group, such as eugeniin, castalagin, punicalagin, pedunculagin, corilagin and geraniin, strongly interacted with SEA and inhibited toxin activity at a low concentration. These polyphenols may be used to prevent S. aureus infection and staphylococcal food poisoning.

  4. Plant-Derived Polyphenols Interact with Staphylococcal Enterotoxin A and Inhibit Toxin Activity.

    Directory of Open Access Journals (Sweden)

    Yuko Shimamura

    Full Text Available This study was performed to investigate the inhibitory effects of 16 different plant-derived polyphenols on the toxicity of staphylococcal enterotoxin A (SEA. Plant-derived polyphenols were incubated with the cultured Staphylococcus aureus C-29 to investigate the effects of these samples on SEA produced from C-29 using Western blot analysis. Twelve polyphenols (0.1-0.5 mg/mL inhibited the interaction between the anti-SEA antibody and SEA. We examined whether the polyphenols could directly interact with SEA after incubation of these test samples with SEA. As a result, 8 polyphenols (0.25 mg/mL significantly decreased SEA protein levels. In addition, the polyphenols that interacted with SEA inactivated the toxin activity of splenocyte proliferation induced by SEA. Polyphenols that exerted inhibitory effects on SEA toxic activity had a tendency to interact with SEA. In particular, polyphenol compounds with 1 or 2 hexahydroxydiphenoyl groups and/or a galloyl group, such as eugeniin, castalagin, punicalagin, pedunculagin, corilagin and geraniin, strongly interacted with SEA and inhibited toxin activity at a low concentration. These polyphenols may be used to prevent S. aureus infection and staphylococcal food poisoning.

  5. Transcriptional decomposition reveals active chromatin architectures and cell specific regulatory interactions

    DEFF Research Database (Denmark)

    Rennie, Sarah; Dalby, Maria; van Duin, Lucas

    2018-01-01

    Transcriptional regulation is tightly coupled with chromosomal positioning and three-dimensional chromatin architecture. However, it is unclear what proportion of transcriptional activity is reflecting such organisation, how much can be informed by RNA expression alone and how this impacts disease...... proportion of total levels and is highly informative of topological associating domain activities and organisation, revealing boundaries and chromatin compartments. Furthermore, expression data alone accurately predict individual enhancer-promoter interactions, drawing features from expression strength...... between transcription and chromatin architecture....

  6. Study of Shallow Low-Enthalpy Geothermal Resources Using Integrated Geophysical Methods

    Science.gov (United States)

    De Giorgi, Lara; Leucci, Giovanni

    2015-02-01

    The paper is focused on low enthalpy geothermal exploration performed in south Italy and provides an integrated presentation of geological, hydrogeological, and geophysical surveys carried out in the area of municipality of Lecce. Geological and hydrogeological models were performed using the stratigraphical data from 51 wells. A ground-water flow (direction and velocity) model was obtained. Using the same wells data, the ground-water annual temperature was modeled. Furthermore, the ground surface temperature records from ten meteorological stations were studied. This allowed us to obtain a model related to the variations of the temperature at different depths in the subsoil. Integrated geophysical surveys were carried out in order to explore the low-enthalpy geothermal fluids and to evaluate the results of the model. Electrical resistivity tomography (ERT) and self-potential (SP) methods were used. The results obtained upon integrating the geophysical data with the models show a low-enthalpy geothermal resource constituted by a shallow ground-water system.

  7. Structural studies of cyclic ureas: 3. Enthalpy of formation of barbital

    International Nuclear Information System (INIS)

    Ribeiro da Silva, Maria das Dores M.C.; Ribeiro da Silva, Manuel A.V.; Freitas, Vera L.S.; Roux, Maria Victoria; Jimenez, Pilar; Temprado, Manuel; Davalos, Juan Z.; Cabildo, Pilar; Claramunt, Rosa M.; Elguero, Jose

    2009-01-01

    A thermochemical and thermophysical study has been carried out for crystalline barbital [5,5'-diethylbarbituric acid]. The thermochemical study was made by static bomb combustion calorimetry, from which the standard (p 0 =0.1MPa) molar enthalpy of formation of the crystalline barbital, at T = 298.15 K, was derived as -(753.0 ± 1.8) kJ . mol -1 . The thermophysical study was made by differential scanning calorimetry over the temperature interval (265 to 470) K. A solid-solid phase transition was found at T = 413.3 K. The vapour pressures of the crystalline barbital were measured at several temperatures between T = (355 and 377) K, by the Knudsen mass-loss effusion technique, from which the standard molar enthalpy of sublimation, at T = 298.15 K was derived as (117.3 ± 0.6) kJ . mol -1 . The combination of the experimental results yielded the standard molar enthalpy of formation of barbital in the gaseous phase, at T = 298.15 K, as -(635.8 ± 1.9) kJ . mol -1 . This value is compared and discussed with our theoretical calculations by several methods (Gaussian-n theories G2 and G3, complete basis set CBS-QB3, density functional B3P86 and B3LYP) by means of atomization and isodesmic reaction schemes.

  8. Vapor pressure and enthalpy of vaporization of oil of catnip by correlation gas chromatography

    International Nuclear Information System (INIS)

    Simmons, Daniel; Gobble, Chase; Chickos, James

    2016-01-01

    Highlights: • Vaporization enthalpies of the nepetalactones from oil of catnip have been evaluated. • Vapor pressures from T = (298.15 to 350) K have been evaluated. • Oil of catnip has a vapor pressure similar to DEET at T = 298.15 K. - Abstract: The vaporization enthalpy and vapor pressure of the two nepetalactones found in Nepeta cataria have been evaluated by correlation gas chromatography. Vaporization enthalpies at T = 298.15 K of {(68.0 ± 1.9) and (69.4 ± 1.9)} kJ ⋅ mol"−"1 have been derived for the minor diastereomer, (4aS,7S,7aS)-nepetalactone, and major one, (4aS,7S,7aR)-nepetalactone, respectively. Vapor pressures also at T = 298.15 K of p = (1.2 ± 0.04) Pa and (0.91 ± 0.03) Pa have been evaluated for the minor and the major stereoisomer. In addition to being of interest because of the remarkable effect it has on various felids, oil of catnip is also quite effective in repelling mosquitoes, comparable to diethyl-m-toluamide (DEET). The vapor pressures evaluated in this work suggest that the two stereoisomers have similar volatility to DEET at ambient temperatures.

  9. Enthalpy of dissociation and hydration number of methane hydrate from the Clapeyron equation

    International Nuclear Information System (INIS)

    Anderson, Graydon K.

    2004-01-01

    The enthalpies of the reactions in which methane hydrate is dissociated to methane vapor and either (1) water, or (2) ice are determined by a new analysis using the Clapeyron equation. The difference in enthalpies of the two reactions is used to infer the hydration number at the quadruple point where hydrate, ice, liquid water, and methane vapor coexist. By appropriate corrections, the hydration number at points removed from the quadruple point is also determined. The most important feature of the new analysis is the direct use of the Clapeyron equation. The method avoids the use of certain simplifying assumptions that have compromised the accuracy of previous analyses in which the Clausius-Clapeyron equation was used. The analysis takes into account the finite volumes of all phases, the non-ideality of the vapor phase, and the solubility of methane in water. The results show that the enthalpy of dissociation and hydration number are constant within experimental error over the entire (hydrate, liquid, vapor) coexistence region. The results are more accurate than but entirely consistent with almost all previous studies

  10. Vapor pressures and vaporization enthalpy of codlemone by correlation gas chromatography

    International Nuclear Information System (INIS)

    Schultz, Shannon M.; Harris, Harold H.; Chickos, James S.

    2015-01-01

    Highlights: • The vaporization enthalpy of codlemone has been evaluated. • The vapor pressure of codlemone has been evaluated from T = (298.15 to T b ) K. • Vapor pressures for the 1-alkanols standards are available from T = (298.15 to 500) K. - Abstract: The vapor pressure and vaporization enthalpy of codlemone (trans, trans 8,10-dodecadien-1-ol), the female sex hormone of the codling moth is evaluated by correlation gas chromatography using a series of saturated primary alcohols as standards. A vaporization enthalpy of (92.3 ± 2.6) kJ · mol −1 and a vapor pressure, p/Pa = (0.083 ± 0.012) were evaluated at T = 298.15 K. An equation for the evaluation of vapor pressure from ambient temperature to boiling has been derived by correlation for codlemone. The calculated boiling temperature of T B = 389 K at p = 267 Pa is within the temperature range reported in the literature. A normal boiling temperature of T B = (549.1 ± 0.1) K is also estimated by extrapolation

  11. Enthalpies of proton adsorption onto Bacillus licheniformis at 25, 37, 50, and 75 °C

    Science.gov (United States)

    Gorman-Lewis, Drew

    2011-03-01

    Understanding bacterial surface reactivity requires many different lines of investigation. Toward this end, we used isothermal titration calorimetry to measure heats of proton adsorption onto a Gram positive thermophile Bacillus licheniformis at 25, 37, 50, and 75 °C. Proton adsorption under all conditions exhibited exothermic heat production. Below pH 4.5, exothermic heats decreased as temperature increased above 37 °C; above pH 4.5, there was no significant difference in heats evolved at the temperatures investigated. Total proton uptake did not vary significantly with temperature. Site-specific enthalpies and entropies were calculated by applying a 4-site, non-electrostatic surface complexation model to the calorimetric data. Interpretation of site-specific enthalpies and entropies of proton adsorption for site L1, L2, and L4 are consistent with previous interpretations of phosphoryl, carboxyl, and hydroxyl/amine site-identities, respectively, and with previous calorimetric measurements of proton adsorption onto mesophilic species. Enthalpies and entropies for surface site L3 are not consistent with the commonly inferred phosphoryl site-identity and are more consistent with sulfhydryl functional groups. These results reveal intricacies of surface reactivity that are not detectable by other methods.

  12. Effects of partitioned enthalpy of mixing on glass-forming ability

    Energy Technology Data Exchange (ETDEWEB)

    Song, Wen-Xiong; Zhao, Shi-Jin, E-mail: shijin.zhao@shu.edu.cn [Institute of Materials Science, Shanghai University, Shanghai 200072 (China)

    2015-04-14

    We explore the inherent reason at atomic level for the glass-forming ability of alloys by molecular simulation, in which the effect of partitioned enthalpy of mixing is studied. Based on Morse potential, we divide the enthalpy of mixing into three parts: the chemical part (Δ E{sub nn}), strain part (Δ E{sub strain}), and non-bond part (Δ E{sub nnn}). We find that a large negative Δ E{sub nn} value represents strong AB chemical bonding in AB alloy and is the driving force to form a local ordered structure, meanwhile the transformed local ordered structure needs to satisfy the condition (Δ E{sub nn}/2 + Δ E{sub strain}) < 0 to be stabilized. Understanding the chemical and strain parts of enthalpy of mixing is helpful to design a new metallic glass with a good glass forming ability. Moreover, two types of metallic glasses (i.e., “strain dominant” and “chemical dominant”) are classified according to the relative importance between chemical effect and strain effect, which enriches our knowledge of the forming mechanism of metallic glass. Finally, a soft sphere model is established, different from the common hard sphere model.

  13. Interaction Design Beyond the Product : Creating Technology-Enhanced Activity Spaces

    DEFF Research Database (Denmark)

    Kaptelinin, Victor; Bannon, Liam J.

    2012-01-01

    The field of interaction design to date has been predominantly concerned with designing products, that is, devices, systems, and more recently services. A growing body of theoretical and empirical analyses suggests that the scope of interaction design needs to be expanded: An explicit concern...... of the field should include not only helping designers create better products but also helping people themselves create better environments for their work, learning, and leisure activities. In this article we argue that expanding the scope of interaction design beyond products requires a revision of some...... of the most central concepts in interaction design, including the notion of “the object of design” and our understanding of the impact of technologies on human practices. The aim of the article is to explore some of these conceptual challenges and discuss possible ways of dealing with them. We differentiate...

  14. Case studies for utilizing groundwater-source and low-enthalpy geothermal resources in Korea

    Science.gov (United States)

    Kim, K.-H.; Shin, J.; Lee, K.-K.; Lee, T. J.

    2012-04-01

    As one of the top 10 oil-consuming countries in the world, Korea recently has had a great interest in extending the ways to utilize renewable energy. In this regard, geothermal energy resource is attracting more concerns from both of the government and the research field. Korea has neither active volcanic sites nor areas with abnormally higher heat flow. In spite of these natural conditions, many efforts have been exerted to utilize geothermal energy. Here, we introduce two case studies of using groundwater-source geothermal energy with relatively low-enthalpy: One is a riverbank filtration facility, which has been using some of its riverbank filtrate water for the indoor air-conditioning. The other is the first EGS plant planning site, where a few fault-related artesian wells reaching 70C were discovered lately. Numerical simulations to predict the temperature evolution of the two sites, which is dominated by several hydrogeologic factors, were carried out and compared. Simulation of temperature profile of riverbank filtrate water using HydroGeoSphere shows that the primary factor in determining filtrate water temperature is the pumping rate. It also shows that maintaining the facility operation with present pumping rate for the next 30 years will not cause any significant change of water temperature. However, following the new plan of the facility to install additional 37 wells with 6 times higher pumping rate than the current rate might cause about 2C decrease in filtrate water temperature in 10 years after the extension. Simulation for the temperature evolution in a faulted geothermal reservoir in EGS planning site under the supposed injection-extraction operating conditions were carried out using TOUGH2. A MINC model including a hydraulic discontinuity, which reflected the analysis from several geophysical explorations, was generated. Temperature distribution calculated from the simulation shows a rise of relatively hot geothermal water along the fault plane

  15. Adult onset asthma and interaction between genes and active tobacco smoking: The GABRIEL consortium.

    Directory of Open Access Journals (Sweden)

    J M Vonk

    Full Text Available Genome-wide association studies have identified novel genetic associations for asthma, but without taking into account the role of active tobacco smoking. This study aimed to identify novel genes that interact with ever active tobacco smoking in adult onset asthma.We performed a genome-wide interaction analysis in six studies participating in the GABRIEL consortium following two meta-analyses approaches based on 1 the overall interaction effect and 2 the genetic effect in subjects with and without smoking exposure. We performed a discovery meta-analysis including 4,057 subjects of European descent and replicated our findings in an independent cohort (LifeLines Cohort Study, including 12,475 subjects.First approach: 50 SNPs were selected based on an overall interaction effect at p<10-4. The most pronounced interaction effect was observed for rs9969775 on chromosome 9 (discovery meta-analysis: ORint = 0.50, p = 7.63*10-5, replication: ORint = 0.65, p = 0.02. Second approach: 35 SNPs were selected based on the overall genetic effect in exposed subjects (p <10-4. The most pronounced genetic effect was observed for rs5011804 on chromosome 12 (discovery meta-analysis ORint = 1.50, p = 1.21*10-4; replication: ORint = 1.40, p = 0.03.Using two genome-wide interaction approaches, we identified novel polymorphisms in non-annotated intergenic regions on chromosomes 9 and 12, that showed suggestive evidence for interaction with active tobacco smoking in the onset of adult asthma.

  16. The Science of Chocolate: Interactive Activities on Phase Transitions, Emulsification, and Nucleation

    Science.gov (United States)

    Rowat, Amy C.; Hollar, Kathryn A.; Stone, Howard A.; Rosenberg, Daniel

    2011-01-01

    Nearly everyone loves chocolate, which makes this an excellent topic for communicating scientific concepts to the general public and to students in the classroom. Here we present the outline and activities for an interactive presentation on the science of chocolate for nonspecialists and their children ages 6 and up. We design the presentation…

  17. 3-Dimensional and Interactive Istanbul University Virtual Laboratory Based on Active Learning Methods

    Science.gov (United States)

    Ince, Elif; Kirbaslar, Fatma Gulay; Yolcu, Ergun; Aslan, Ayse Esra; Kayacan, Zeynep Cigdem; Alkan Olsson, Johanna; Akbasli, Ayse Ceylan; Aytekin, Mesut; Bauer, Thomas; Charalambis, Dimitris; Gunes, Zeliha Ozsoy; Kandemir, Ceyhan; Sari, Umit; Turkoglu, Suleyman; Yaman, Yavuz; Yolcu, Ozgu

    2014-01-01

    The purpose of this study is to develop a 3-dimensional interactive multi-user and multi-admin IUVIRLAB featuring active learning methods and techniques for university students and to introduce the Virtual Laboratory of Istanbul University and to show effects of IUVIRLAB on students' attitudes on communication skills and IUVIRLAB. Although there…

  18. Calcium regulation of EGF-induced ERK5 activation: role of Lad1-MEKK2 interaction.

    Directory of Open Access Journals (Sweden)

    Zhong Yao

    Full Text Available The ERK5 cascade is a MAPK pathway that transmits both mitogenic and stress signals, yet its mechanism of activation is not fully understood. Using intracellular calcium modifiers, we found that ERK5 activation by EGF is inhibited both by the depletion and elevation of intracellular calcium levels. This calcium effect was found to occur upstream of MEKK2, which is the MAP3K of the ERK5 cascade. Co-immunoprecipitation revealed that EGF increases MEKK2 binding to the adaptor protein Lad1, and this interaction was reduced by the intracellular calcium modifiers, indicating that a proper calcium concentration is required for the interactions and transmission of EGF signals to ERK5. In vitro binding assays revealed that the proper calcium concentration is required for a direct binding of MEKK2 to Lad1. The binding of these proteins is not affected by c-Src-mediated phosphorylation on Lad1, but slightly affects the Tyr phosphorylation of MEKK2, suggesting that the interaction with Lad1 is necessary for full Tyr phosphorylation of MEKK2. In addition, we found that changes in calcium levels affect the EGF-induced nuclear translocation of MEKK2 and thereby its effect on the nuclear ERK5 activity. Taken together, these findings suggest that calcium is required for EGF-induced ERK5 activation, and this effect is probably mediated by securing proper interaction of MEKK2 with the upstream adaptor protein Lad1.

  19. Coaching Paraprofessionals to Promote Engagement and Social Interactions during Small Group Activities

    Science.gov (United States)

    Ledford, Jennifer R.; Zimmerman, Kathleen N.; Chazin, Kate T.; Patel, Natasha M.; Morales, Vivian A.; Bennett, Brittany P.

    2017-01-01

    Paraprofessionals need adequate training and supports to assist young children with autism spectrum disorders to engage in appropriate social interactions during small group activities with their peers. In this study, we used in situ coaching and brief post-session feedback to improve the use of environmental arrangement, prompting, and praise by…

  20. Studying Children’s friendship activities ethically using the Interaction Based Observation Method

    DEFF Research Database (Denmark)

    Sørensen, Hanne Værum

    2018-01-01

    The aim of this chapter is to acknowledge the influence that the interaction based observation method developed by Mariane Hedegaard has had on my studies of young children’s friendship activities. Hedegaard has problematized how existing methods of evaluating children’s development were inadequate...

  1. Authentic L2 Interactions as Material for a Pragmatic Awareness-Raising Activity

    Science.gov (United States)

    Cheng, Tsui-Ping

    2016-01-01

    This study draws on conversation analysis to explore the pedagogical possibility of using audiovisual depictions of authentic disagreement sequences from L2 interactions as sources for an awareness-raising activity in an English as a Second Language (ESL) classroom. Video excerpts of disagreement sequences collected from two ESL classes were used…

  2. The Effects of Structured Physical Activity Program on Social Interaction and Communication for Children with Autism

    Directory of Open Access Journals (Sweden)

    Mengxian Zhao

    2018-01-01

    Full Text Available The purpose of this study was to investigate the effects of structured physical activity program on social interaction and communication of children with autism spectrum disorder (ASD. Fifty children with ASD from a special school were randomly divided into experimental and control groups. 25 children with ASD were placed in the experimental group, and the other 25 children as the control group participated in regular physical activity. A total of forty-one participants completed the study. A 12-week structured physical activity program was implemented with a total of 24 exercise sessions targeting social interaction and communication of children with ASD, and a quasi-experimental design was used for this study. Data were collected using quantitative and qualitative instruments. SSIS and ABLLS-R results showed that an overall improvement in social skills and social interaction for the experimental group across interim and posttests, F=8.425, p=0.001 (p0.005. The study concluded that the special structured physical activity program positively influenced social interaction and communication skills of children with ASD, especially in social skills, communication, prompt response, and frequency of expression.

  3. Human-robot interaction: kinematics and muscle activity inside a powered compliant knee exoskeleton.

    Science.gov (United States)

    Knaepen, Kristel; Beyl, Pieter; Duerinck, Saartje; Hagman, Friso; Lefeber, Dirk; Meeusen, Romain

    2014-11-01

    Until today it is not entirely clear how humans interact with automated gait rehabilitation devices and how we can, based on that interaction, maximize the effectiveness of these exoskeletons. The goal of this study was to gain knowledge on the human-robot interaction, in terms of kinematics and muscle activity, between a healthy human motor system and a powered knee exoskeleton (i.e., KNEXO). Therefore, temporal and spatial gait parameters, human joint kinematics, exoskeleton kinetics and muscle activity during four different walking trials in 10 healthy male subjects were studied. Healthy subjects can walk with KNEXO in patient-in-charge mode with some slight constraints in kinematics and muscle activity primarily due to inertia of the device. Yet, during robot-in-charge walking the muscular constraints are reversed by adding positive power to the leg swing, compensating in part this inertia. Next to that, KNEXO accurately records and replays the right knee kinematics meaning that subject-specific trajectories can be implemented as a target trajectory during assisted walking. No significant differences in the human response to the interaction with KNEXO in low and high compliant assistance could be pointed out. This is in contradiction with our hypothesis that muscle activity would decrease with increasing assistance. It seems that the differences between the parameter settings of low and high compliant control might not be sufficient to observe clear effects in healthy subjects. Moreover, we should take into account that KNEXO is a unilateral, 1 degree-of-freedom device.

  4. Activity-induced clustering in model dumbbell swimmers: the role of hydrodynamic interactions.

    Science.gov (United States)

    Furukawa, Akira; Marenduzzo, Davide; Cates, Michael E

    2014-08-01

    Using a fluid-particle dynamics approach, we numerically study the effects of hydrodynamic interactions on the collective dynamics of active suspensions within a simple model for bacterial motility: each microorganism is modeled as a stroke-averaged dumbbell swimmer with prescribed dipolar force pairs. Using both simulations and qualitative arguments, we show that, when the separation between swimmers is comparable to their size, the swimmers' motions are strongly affected by activity-induced hydrodynamic forces. To further understand these effects, we investigate semidilute suspensions of swimmers in the presence of thermal fluctuations. A direct comparison between simulations with and without hydrodynamic interactions shows these to enhance the dynamic clustering at a relatively small volume fraction; with our chosen model the key ingredient for this clustering behavior is hydrodynamic trapping of one swimmer by another, induced by the active forces. Furthermore, the density dependence of the motility (of both the translational and rotational motions) exhibits distinctly different behaviors with and without hydrodynamic interactions; we argue that this is linked to the clustering tendency. Our study illustrates the fact that hydrodynamic interactions not only affect kinetic pathways in active suspensions, but also cause major changes in their steady state properties.

  5. Teacher Feedback and Interactions in Physical Education: Effects of Student Gender and Physical Activities

    Science.gov (United States)

    Nicaise, Virginie; Cogerino, Genevieve; Fairclough, Stuart; Bois, Julien; Davis, Kathryn

    2007-01-01

    Previous research conducted in both classroom and physical education (PE) settings has examined the impact of student gender on teacher-student interactions. The purpose of this study was to extend this line of research by analysing the influence of student gender and different types of physical activity on the frequency and nature of teacher…

  6. Interaction Analysis for Supporting Students' Self-Regulation during Blog-Based CSCL Activities

    Science.gov (United States)

    Michailidis, Nikolaos; Kapravelos, Efstathios; Tsiatsos, Thrasyvoulos

    2018-01-01

    Self-regulated learning is an important means of supporting students' self-awareness and self-regulation level so as to enhance their motivation and engagement. Interaction Analysis (IA) contributes to this end, and its use in studying learning dynamics involved in asynchronous Computer-Supported Collaborative Learning (CSCL) activities has…

  7. Using Clickers to Facilitate Interactive Engagement Activities in a Lecture Room for Improved Performance by Students

    Science.gov (United States)

    Tlhoaele, Malefyane; Hofman, Adriaan; Naidoo, Ari; Winnips, Koos

    2014-01-01

    What impact can interactive engagement (IE) activities using clickers have on students' motivation and academic performance during lectures as compared to attending traditional types of lectures? This article positions the research on IE within the comprehensive model of educational effectiveness and Gagné's instructional events model. For the…

  8. Characteristics and thermodynamics of the interaction of 6-shogaol with human serum albumin as studied by isothermal titration calorimetry

    Directory of Open Access Journals (Sweden)

    Shevin Rizal Feroz

    Full Text Available ABSTRACT The interaction between 6-shogaol, a pharmacologically active ginger constituent, and human serum albumin (HSA, the main in vivo drug transporter, was investigated using isothermal titration calorimetry (ITC. The value of the binding constant, Ka (5.02 ± 1.37 × 104 M−1 obtained for the 6-shogaol-HSA system suggested intermediate affinity. Analysis of the ITC data revealed feasibility of the binding reaction due to favorable enthalpy and entropy changes. The values of the thermodynamic parameters suggested involvement of van der Waals forces, hydrogen bonds and hydrophobic interactions in the 6-shogaol-HSA complex formation.

  9. Highly functionalized piperidines: Free radical scavenging, anticancer activity, DNA interaction and correlation with biological activity

    Directory of Open Access Journals (Sweden)

    Suvankar Das

    2018-01-01

    Full Text Available Twenty-five piperidines were studied as potential radical scavengers and antitumor agents. Quantitative interaction of compounds with ctDNA using spectroscopic techniques was also evaluated. Our results demonstrate that the evaluated piperidines possesses different abilities to scavenge the radical 2,2-diphenyl-1-picrylhydrazyl (DPPH and the anion radical superoxide (·O2−. The piperidine 19 was the most potent radical DPPH scavenger, while the most effective to ·O2− scavenger was piperidine 10. In general, U251, MCF7, NCI/ADR-RES, NCI-H460 and HT29 cells were least sensitive to the tested compounds and all compounds were considerably more toxic to the studied cancer cell lines than to the normal cell line HaCaT. The binding mode of the compounds and ctDNA was preferably via intercalation. In addition, these results were confirmed based on theoretical studies. Finally, a linear and exponential correlation between interaction constant (Kb and GI50 for several human cancer cell was observed.

  10. Interaction between organophosphate pesticide exposure and PON1 activity on thyroid function

    International Nuclear Information System (INIS)

    Lacasana, Marina; Lopez-Flores, Inmaculada; Rodriguez-Barranco, Miguel; Aguilar-Garduno, Clemente; Blanco-Munoz, Julia; Perez-Mendez, Oscar; Gamboa, Ricardo; Gonzalez-Alzaga, Beatriz; Bassol, Susana; Cebrian, Mariano E.

    2010-01-01

    Organophosphate pesticides are widely used in agricultural purposes. Recently, a few studies have demonstrated the ability of these chemicals to alter the function of the thyroid gland in human. Moreover, the paraoxonase-1 enzyme (PON1) plays an important role in the toxicity of some organophosphate pesticides, with low PON1 activity being associated with higher pesticide sensitivity. This study evaluates the interaction between exposure to organophosphate compounds and PON1 enzyme activity on serum levels of TSH and thyroid hormones in a population of workers occupationally exposed to pesticides. A longitudinal study was conducted on a population of floriculture workers from Mexico, during two periods of high and low-intensity levels of pesticide application. A structured questionnaire was completed by workers containing questions on sociodemographic characteristics and other variables of interest. Urine and blood samples were taken, and biomarkers of exposure (dialkylphosphates), susceptibility (PON1 polymorphisms and activity) and effect (thyroid hormone levels) were determined. Interaction between dialkylphosphates and PON1 polymorphisms or PON1 activity on hormone levels was evaluated by generalized estimating equation (GEE) models. A significant interaction was found between serum diazoxonase activity and total dialkylphosphates (ΣDAP) on TSH levels. Thus, when PON1 activity was increased we observed a decrease in the percentage of variation of TSH level for each increment in one logarithmic unit of the ΣDAP levels. This interaction was also observed with the PON1 192 RR genotype. These results suggest a stronger association between organophosphate pesticides and thyroid function in individuals with lower PON1 activity.

  11. Effect of Gene and Physical Activity Interaction on Trunk Fat Percentage Among the Newfoundland Population

    Directory of Open Access Journals (Sweden)

    Anthony Payne

    2014-01-01

    Full Text Available Objective To explore the effect of FTO gene and physical activity interaction on trunk fat percentage. Design and Methods Subjects are 3,004 individuals from Newfoundland and Labrador whose trunk fat percentage and physical activity were recorded, and who were genotyped for 11 single-nucleotide polymorphisms (SNPs in the FTO gene. Subjects were stratified by gender. Multiple tests and multiple regressions were used to analyze the effects of physical activity, variants of FTO , age, and their interactions on trunk fat percentage. Dietary information and other environmental factors were not considered. Results Higher levels of physical activity tend to reduce trunk fat percentage in all individuals. Furthermore, in males, rs9939609 and rs1421085 were significant (α = 0.05 in explaining central body fat, but no SNPs were significant in females. For highly active males, trunk fat percentage varied significantly between variants of rs9939609 and rs1421085, but there is no significant effect among individuals with low activity. The other SNPs examined were not significant in explaining trunk fat percentage. Conclusions Homozygous male carriers of non-obesity risk alleles at rs9939609 and rs1421085 will have significant reduction in central body fat from physical activity in contrast to homozygous males of the obesity-risk alleles. The additive effect of these SNPs is found in males with high physical activity only.

  12. Stress-induced activation of protein kinase CK2 by direct interaction with p38 mitogen-activated protein kinase

    DEFF Research Database (Denmark)

    Sayed, M; Kim, S O; Salh, B S

    2000-01-01

    Protein kinase CK2 has been implicated in the regulation of a wide range of proteins that are important in cell proliferation and differentiation. Here we demonstrate that the stress signaling agents anisomycin, arsenite, and tumor necrosis factor-alpha stimulate the specific enzyme activity of CK2...... in the human cervical carcinoma HeLa cells by up to 8-fold, and this could be blocked by the p38 MAP kinase inhibitor SB203580. We show that p38alpha MAP kinase, in a phosphorylation-dependent manner, can directly interact with the alpha and beta subunits of CK2 to activate the holoenzyme through what appears...

  13. Enthalpy of sublimation/vaporization of trans-cyclohexyl-1,4-diamine and cis-cyclohexyl-1,2-diamine

    OpenAIRE

    Tomé, Luciana I. N.; Rosado, Mário T. S.; Nunes, Sandra C. C.; Maria, Teresa M. R.; Canotilho, João; Eusébio, M. Ermelinda S.

    2007-01-01

    The molar enthalpy of sublimation, , of trans-cyclohexyl-1,4-diamine and the molar enthalpy of vaporization, , of cis-cyclohexyl-1,2-diamine, at the temperature 298.15 K, were determined by calorimetry. was obtained for the trans-isomer and for the cis form. The molar enthalpy of fusion of the first compound, at T = 342.1 K, was determined by differential scanning calorimetry. The molar enthalpy of vaporization of the 1,4-isomer was estimated by combining the value of the enthalpy of sublimat...

  14. Low-enthalpy geothermal resources for electricity production: A demand-side management study for intelligent communities

    DEFF Research Database (Denmark)

    Xydis, George A.; Nanaki, Evanthia A.; Koroneos, Christopher J.

    2013-01-01

    The geological conditions in Greece contributed to the creation of important low-enthalpy geothermal energy resources (LEGERs). The resources are divided into low, medium and high enthalpy, or temperature, based on criteria that are generally based on the energy content of the fluid. LEGERs...... and northern part of the country, as well as in many of the Aegean Islands. The aim of this work is to review the options for managing wind load by using low-enthalpy geothermal energy for electricity (through heat pump utilisation) according to the local energy demand....... are those sources of the hot water whose temperature is between 25 and 100°C, which are used for heating residences and in the agricultural or industrial sector. The investigation for the exploitation of low-enthalpy geothermal fluids, which began around 1980, intensified in the last two decades. The low...

  15. DAT by perceived MC interaction on human prefrontal activity and connectivity during emotion processing.

    Science.gov (United States)

    Taurisano, Paolo; Blasi, Giuseppe; Romano, Raffaella; Sambataro, Fabio; Fazio, Leonardo; Gelao, Barbara; Ursini, Gianluca; Lo Bianco, Luciana; Di Giorgio, Annabella; Ferrante, Francesca; Papazacharias, Apostolos; Porcelli, Annamaria; Sinibaldi, Lorenzo; Popolizio, Teresa; Bertolino, Alessandro

    2013-12-01

    Maternal care (MC) and dopamine modulate brain activity during emotion processing in inferior frontal gyrus (IFG), striatum and amygdala. Reuptake of dopamine from the synapse is performed by the dopamine transporter (DAT), whose abundance is predicted by variation in its gene (DAT 3'VNTR; 10 > 9-repeat alleles). Here, we investigated the interaction between perceived MC and DAT 3'VNTR genotype on brain activity during processing of aversive facial emotional stimuli. Sixty-one healthy subjects were genotyped for DAT 3'VNTR and categorized in low and high MC individuals. They underwent functional magnetic resonance imaging while performing a task requiring gender discrimination of facial stimuli with angry, fearful or neutral expressions. An interaction between facial expression, DAT genotype and MC was found in left IFG, such that low MC and homozygosity for the 10-repeat allele are associated with greater activity during processing of fearful faces. This greater activity was also inversely correlated with a measure of emotion control as scored with the Big Five Questionnaire. Moreover, MC and DAT genotype described a double dissociation on functional connectivity between IFG and amygdala. These findings suggest that perceived early parental bonding may interact with DAT 3'VNTR genotype in modulating brain activity during emotionally relevant inputs.

  16. How Do Small Things Make a Big Difference? Activities to Teach about Human-Microbe Interactions.

    Science.gov (United States)

    Jasti, Chandana; Hug, Barbara; Waters, Jillian L; Whitaker, Rachel J

    2014-11-01

    Recent scientific studies are providing increasing evidence for how microbes living in and on us are essential to our good health. However, many students still think of microbes only as germs that harm us. The classroom activities presented here are designed to shift student thinking on this topic. In these guided inquiry activities, students investigate human-microbe interactions as they work together to interpret and analyze authentic data from published articles and develop scientific models. Through the activities, students learn and apply ecological concepts as they come to see the human body as a fascinatingly complex ecosystem.

  17. How Do Small Things Make a Big Difference? Activities to Teach about Human–Microbe Interactions

    Science.gov (United States)

    JASTI, CHANDANA; HUG, BARBARA; WATERS, JILLIAN L.; WHITAKER, RACHEL J.

    2014-01-01

    Recent scientific studies are providing increasing evidence for how microbes living in and on us are essential to our good health. However, many students still think of microbes only as germs that harm us. The classroom activities presented here are designed to shift student thinking on this topic. In these guided inquiry activities, students investigate human–microbe interactions as they work together to interpret and analyze authentic data from published articles and develop scientific models. Through the activities, students learn and apply ecological concepts as they come to see the human body as a fascinatingly complex ecosystem. PMID:25520526

  18. Effect of mechanical activation on the interaction of nickel and molybdenum oxides

    International Nuclear Information System (INIS)

    Radchenko, E.D.; Chukin, G.D.; Irisova, K.N.; Mikhailov, V.I.; Nefedov, B.K.; Samgina, T.Yu.

    1986-01-01

    The authors study the interaction in mixtures of ammonium paramolybdate and nickel nitrate, subjected to mechanochemical activation, by the methods of Raman scattering of light (RS) and derivatography. The ratios of the components NiO:MoO 3 , obtained by decomposition of the starting ammonium paramolybdate and nickel nitrate, encountered most often in catalysts of hydrogenation processes are presented. The RS spectra of the mechanochemically activated samples differ little from one another. With thermal treatment the amount of the MoO 3 phase relative to P-NiMoO 4 is higher than in samples not subjected to mechanochemical activation

  19. Learning Microbiology Through Cooperation: Designing Cooperative Learning Activities that Promote Interdependence, Interaction, and Accountability

    Directory of Open Access Journals (Sweden)

    Janine E. Trempy

    2009-12-01

    Full Text Available A microbiology course and its corresponding learning activities have been structured according to the Cooperative Learning Model. This course, The World According to Microbes, integrates science, math, engineering, and technology (SMET majors and non-SMET majors into teams of students charged with problem solving activities that are microbial in origin. In this study we describe development of learning activities that utilize key components of Cooperative Learning—positive interdependence, promotive interaction, individual accountability, teamwork skills, and group processing. Assessments and evaluations over an 8-year period demonstrate high retention of key concepts in microbiology and high student satisfaction with the course.

  20. Green Care Farms as Innovative Nursing Homes, Promoting Activities and Social Interaction for People With Dementia.

    Science.gov (United States)

    de Boer, Bram; Hamers, Jan P H; Zwakhalen, Sandra M G; Tan, Frans E S; Beerens, Hanneke C; Verbeek, Hilde

    2017-01-01

    Innovative care environments are developed for people with dementia to encourage person-centered care. This study aims to investigate whether residents of green care farms that provide 24-hour nursing care participate more in (physical) activities and social interaction compared with residents of other nursing homes. Longitudinal observation study. Nursing homes in the Netherlands (green care farms, traditional nursing homes, and regular small-scale living facilities). A total of 115 nursing home residents at baseline, 100 at follow-up. Ecological momentary assessments (n = 16,860) were conducted using the Maastricht Electronic Daily Life Observation Tool. Residents living at green care farms were compared with residents living in traditional nursing homes and regular small-scale living facilities. The following aspects were collected for this study: the activity performed by the participant or occurring in his or her vicinity, the engagement in the activity, the level of physical activity during the activity, the physical environment (location where the activity occurred), and the level of social interaction during the activity. In total, 9660 baseline observations and 7200 follow-up observations were conducted. Analyses showed that residents of green care farms significantly more often participated in domestic activities (P = .004, SE = 1.6) and outdoor/nature-related activities (P = .003, SE = 0.9), and significantly less often engaged in passive/purposeless activities (P social interaction (P = .006, SE = 1.1), and came outside significantly more (P = .010, SE = 1.1) than residents of traditional nursing homes. Residents of green care farms were significantly more physically active (P = .013, SE = 0.8) than were residents of regular small-scale living facilities. No other significant differences were found. Green care farms can be a valuable alternative to traditional nursing homes. They provide an attractive, homelike environment and

  1. A spectroscopic and catalytic investigation of active phase-support interactions

    Energy Technology Data Exchange (ETDEWEB)

    Haller, G.L.

    1991-01-01

    Active catalytic phases (metal, mixed metals, oxide or mixed oxides) interacting with oxide support on which the active phase is dispersed can affect the percentage exposed, the morphology of supported particles, the degree of reducibility of cations, etc., in a variety of ways. Our objective is to characterize the physical chemistry of the active phase-oxide support by spectroscopic methods and to correlate this structure with catalytic function. The three systems discussed in this progress report are Ag/TiO{sub 2}, Ru-Cu/SiO{sub 2} and SiO{sub 2}/Al{sub 2}O{sub 3}. 24 refs., 3 figs., 2 tabs.

  2. Dynamic characteristics of Semi-active Hydraulic Engine Mount Based on Fluid-Structure Interaction FEA

    Directory of Open Access Journals (Sweden)

    Tian Jiande

    2015-01-01

    Full Text Available A kind of semi-active hydraulic engine mount is studied in this paper. After careful analysis of its structure and working principle, the FEA simulation of it was divided into two cases. One is the solenoid valve is open, so the air chamber connects to the atmosphere, and Fluid-Structure Interaction was used. Another is the solenoid valve is closed, and the air chamber has pressure, so Fluid-Structure-Gas Interaction was used. The test of this semi-active hydraulic engine mount was carried out to compare with the simulation results, and verify the accuracy of the model. Then the dynamic characteristics-dynamic stiffness and damping angle were analysed by simulation and test. This paper provides theoretical support for the development and optimization of the semi-active hydraulic engine mount.

  3. Interactions of Various types between Rock and Alkali-Activated Blast Furnace Slag

    Directory of Open Access Journals (Sweden)

    Mec Pavel

    2017-03-01

    Full Text Available Alkali-activated binders (AAB are very intensively studied materials nowadays. Because of possible usage as secondary raw materials, they can be environmentally efficient. Intensive research is focused especially on binder matrix, composition and its structure. For industrial usage, it is necessary to work with some aggregate for the preparation of mortars and concretes. Due to different structures of alkali-activated binders, the interaction with the aggregate will be different in comparison to an ordinary Portland cement binder. This paper deals with the study of interactions between several types of rocks used as aggregate and alkali-activated blast furnace slag. The research was focused especially on mechanical properties of prepared mortars.

  4. Étude de l'énergétique de l'air humide et des paramétrisations physiques de l'atmosphère : propriétés de l'exergie, de l'enthalpie utilisable, de l'entropie et de l'enthalpie

    OpenAIRE

    Marquet , Pascal

    2016-01-01

    This memory describes my old research activities (since 1988) about the application to atmospheric energetics of the concept of "available enthalpy", one of the form of what is called "exergy" in general thermodynamics. This memoir also describes my new research activities, started in 2008, on the study of the Third Law of thermodynamics and the corresponding absolute definition of the moist-air entropy.; Ce mémoire de HDR retrace, d'une part, les recherches engagées depuis 1988 sur les appli...

  5. Experimental and theoretical excess molar enthalpies of ternary and binary mixtures containing 2-Methoxy-2-Methylpropane, 1-propanol, heptane

    International Nuclear Information System (INIS)

    Mato, Marta M.; Cebreiro, Susana M.; Paz Andrade, María Inmaculada; Legido, José Luis

    2013-01-01

    Highlights: • Experimental enthalpies for the ternary system MTBE + propanol + heptane were measured. • No experimental ternary values were found in the currently available literature. • Experimental enthalpies for the binary system propanol + heptane were measured. • Excess molar enthalpies are positive over the whole range of composition. • The ternary contribution is also positive, and the representation is asymmetric. -- Abstract: Excess molar enthalpies, at the temperature of 298.15 K and atmospheric pressure, have been measured for the ternary system {x 1 2-Methoxy-2-Methylpropane (MTBE) + x 2 1-propanol + (1 − x 1 − x 2 ) heptane}, over the whole composition range. Also, experimental data of excess molar enthalpy for the involved binary mixture {x 1-propanol + (1 − x) heptane} at the 298.15 K and atmospheric pressure, are reported. We are not aware of any previous experimental measurement of excess enthalpy in the literature for the ternary system presented in this study. Values of the excess molar enthalpies were measured using a Calvet microcalorimeter. The ternary contribution to the excess enthalpy was correlated with the equation due to Morris et al. (1975) [15], and the equation proposed by Myers–Scott (1963) [14] was used to fitted the experimental binary mixture measured in this work. Additionally, the experimental results are compared with the estimations obtained by applying the group contribution model of UNIFAC, in the versions of Larsen et al. (1987) [16] and Gmehling et al. (1993) [17]. Several empirical expressions for estimating ternary properties from binary results were also tested

  6. ENTHALPY EU PROJECT: ENABLING THE DRYING PROCESS TO SAVE ENERGY AND WATER, REALISING PROCESS EFFICIENCY IN THE DAIRY CHAIN

    Directory of Open Access Journals (Sweden)

    Berta ALVAREZ PENEDO

    2016-11-01

    Full Text Available The EU funded ENTHALPY project aims to significantly reduce the consumption of water and energy in milk powder production to increase efficiency in the dairy production chain. Using a systematic approach, ENTHALPY project focusses on innovations within the post-harvest chain representing the highest energy and water consumption such as RF heating, solar thermal energy, mono-disperse atomising, dryer modelling, inline monitoring, enzymatic cleaning and membrane technology,

  7. ENTHALPY EU PROJECT: ENABLING THE DRYING PROCESS TO SAVE ENERGY AND WATER, REALISING PROCESS EFFICIENCY IN THE DAIRY CHAIN

    OpenAIRE

    Berta ALVAREZ PENEDO; Sandra FORSTNER; Alexandru RUSU

    2016-01-01

    The EU funded ENTHALPY project aims to significantly reduce the consumption of water and energy in milk powder production to increase efficiency in the dairy production chain. Using a systematic approach, ENTHALPY project focusses on innovations within the post-harvest chain representing the highest energy and water consumption such as RF heating, solar thermal energy, mono-disperse atomising, dryer modelling, inline monitoring, enzymatic cleaning and membrane technology,

  8. Determination of enthalpy, temperature, surface tension and geometry of the material transfer in PGMAW for the system argon–iron

    International Nuclear Information System (INIS)

    Siewert, E; Schein, J; Forster, G

    2013-01-01

    The metal transfer is a fundamental process in gas metal arc welding, which substantially determines the shape of the weld seam and strongly influences arc formation and stability. In this investigation the material transfer from the wire electrode (anode) to the workpiece (cathode) is analysed experimentally with high accuracy using various innovative diagnostic techniques for a pulsed gas metal arc welding (PGMAW) process. A high-speed two-colour pyrometer, a calorimeter, thermocouples, a stereo optical setup and a droplet oscillation technique are used to analyse a precisely defined PGMAW process. Thus, results obtained are verified by different measurement techniques and enable a comprehensive description of the material transfer procedure. The surface temperature of both electrodes as well as the droplet temperature, enthalpy and surface tension were determined. Furthermore, the geometry of the arc, wire, droplets and weld pool were extracted in three dimensions in order to describe the interaction between the material transfer and the formation of the weld seam. The experiments are performed using argon as shielding gas and pure iron as filler and base material to reduce complex chemical processes. It turned out that the wire feed rate has the biggest influence on droplet temperature and detachment. A correlation between weld pool formation and weld pool surface temperature gradient was observed, which is mainly a function of welding speed and wire feed rate. The experimental results obtained provide a detailed data pool for use in modelling. (paper)

  9. Effects of moistening, salinity and competitive interactions on vitality and production activity of Salicorniaeuropaea (Chenopodiaceae

    Directory of Open Access Journals (Sweden)

    S. F. Kotov

    2005-09-01

    Full Text Available Dynamics of competitive interactions in populations of annual euhalophyte S. europaea was investigated. For S. europaea the hypothesis of Newman and Tilman is confirmed, concerning presence of intensive competition between plants on unproductive habitats for soil resources. Vital state of plants in populations of S. europaea is determined by intensity of competitive interactions, level of humidity and degree of salinity of ecotype. On an example of S. europaea, productive activity of plants on salted habitats was analyzed and the role of interspecific competition in this process was determined.

  10. Inhibiting fungal multidrug resistance by disrupting an activator-Mediator interaction.

    Science.gov (United States)

    Nishikawa, Joy L; Boeszoermenyi, Andras; Vale-Silva, Luis A; Torelli, Riccardo; Posteraro, Brunella; Sohn, Yoo-Jin; Ji, Fei; Gelev, Vladimir; Sanglard, Dominique; Sanguinetti, Maurizio; Sadreyev, Ruslan I; Mukherjee, Goutam; Bhyravabhotla, Jayaram; Buhrlage, Sara J; Gray, Nathanael S; Wagner, Gerhard; Näär, Anders M; Arthanari, Haribabu

    2016-02-25

    Eukaryotic transcription activators stimulate the expression of specific sets of target genes through recruitment of co-activators such as the RNA polymerase II-interacting Mediator complex. Aberrant function of transcription activators has been implicated in several diseases. However, therapeutic targeting efforts have been hampered by a lack of detailed molecular knowledge of the mechanisms of gene activation by disease-associated transcription activators. We previously identified an activator-targeted three-helix bundle KIX domain in the human MED15 Mediator subunit that is structurally conserved in Gal11/Med15 Mediator subunits in fungi. The Gal11/Med15 KIX domain engages pleiotropic drug resistance transcription factor (Pdr1) orthologues, which are key regulators of the multidrug resistance pathway in Saccharomyces cerevisiae and in the clinically important human pathogen Candida glabrata. The prevalence of C. glabrata is rising, partly owing to its low intrinsic susceptibility to azoles, the most widely used antifungal agent. Drug-resistant clinical isolates of C. glabrata most commonly contain point mutations in Pdr1 that render it constitutively active, suggesting that this transcriptional activation pathway represents a linchpin in C. glabrata multidrug resistance. Here we perform sequential biochemical and in vivo high-throughput screens to identify small-molecule inhibitors of the interaction of the C. glabrata Pdr1 activation domain with the C. glabrata Gal11A KIX domain. The lead compound (iKIX1) inhibits Pdr1-dependent gene activation and re-sensitizes drug-resistant C. glabrata to azole antifungals in vitro and in animal models for disseminated and urinary tract C. glabrata infection. Determining the NMR structure of the C. glabrata Gal11A KIX domain provides a detailed understanding of the molecular mechanism of Pdr1 gene activation and multidrug resistance inhibition by iKIX1. We have demonstrated the feasibility of small-molecule targeting of a

  11. The vaporization enthalpies and vapor pressures of fatty acid methyl esters C18, C21 to C23, and C25 to C29 by correlation - gas chromatography

    International Nuclear Information System (INIS)

    Chickos, James S.; Zhao Hui; Nichols, Gary

    2004-01-01

    Vapor pressures and vaporization enthalpies for methyl heptadecanoate and methyl heneicosanoate to methyl octacosanoate exclusive of methyl tricosanoate are evaluated as a function of temperature over the temperature range T = 298.15-450 K by correlation gas chromatography. The results are generated by an extrapolative process using literature values for methyl tetradecanoate to methyl eicosanoate as standards. Relationships for calculating vapor pressures of the title compounds from T = 298.15 to 450 K are provided. Experimental fusion enthalpies are also reported for the methyl esters from methyl hexadecanoate to methyl octacosanoate excluding methyl tridecanoate. Vaporization enthalpies and fusion enthalpies adjusted for temperature to T = 298.15 K are combined to provide sublimation enthalpies. The results are compared to available literature values. A rationale for the linear relationship observed between enthalpies of vaporization and enthalpies of transfer from solution to the vapor is also provided

  12. 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 CO 2 capture. Recently, bespoke absorbent molecules have been specifically designed for CO 2 capture applications, and their fundamental properties and suitability for CO 2 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 CO 2 in two diamine solutions with a mass fraction of 15% and 30% were measured at different temperatures (313.15-393.15 K) and CO 2 partial pressures (up to 400 kPa) by thermostatic vapor-liquid equilibrium (VLE) stirred cell. The absorption enthalpies of reactions between diamines and CO 2 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 CO 2 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 CO 2 capture and further research will be completed at larger scale.

  13. Direct measurements of the enthalpy of solution of solid solute in supercritical fluids: study on the CO2-naphthalene system.

    Science.gov (United States)

    Zhang, X; Han, B; Zhang, J; Li, H; He, J; Yan, H

    2001-10-01

    A setup for a calorimeter for simultaneously measuring the solubility and the solution enthalpy of solid solutes in supercritical fluids (SCFs) has been established. The enthalpy of solution of naphthalene in supercritical CO2 was measured at 308.15 K in the pressure range from 8.0-11.0 MPa. It was found that the enthalpy of solution (deltaH) was negative in the pressure range from 8.0 to 9.5 MPa, and the absolute value decreased with increasing pressure. In this pressure range, the dissolution of the solute was enthalpy driven. However, the deltaH became positive at pressures higher than 9.5 MPa, and the dissolution was entropy driven. Monte Carlo simulation was performed to analyze the local structural environment of the solvated naphthalene molecules in supercritical CO2 under the experimental conditions for the calorimetric measurements. By combining the enthalpy data and the simulation results, it can be deduced that the energy level of CO2 in the high compressible region is higher than that at higher pressures, which results in the large negative enthalpy of solution and the larger degree of solvent-solute clustering in the high compressible region.

  14. Vapor pressures and enthalpies of vaporization of a series of γ and δ-lactones by correlation gas chromatography

    International Nuclear Information System (INIS)

    Kozlovskiy, Mikhail; Gobble, Chase; Chickos, James

    2014-01-01

    Highlights: • The vaporization enthalpies of γ-octanolactone, γ- and δ-undecanolactone and γ and δ-dodecanolactone are reported. • Equations for predicting the vapor pressures over the temperature range T = (298.15 to 350) K are provided. • Vaporization enthalpies are compared to predicted values. - Abstract: The vaporization enthalpies of γ-octanolactone, γ- and δ-undecanolactone and γ and δ-dodecanolactone used commercially as flavor ingredients are reported as are their vapor pressures over the temperature range T = (298.15 to 350) K. Vaporization enthalpies at T = 298.15 K of: (66.0 ± 3.9), (79.4 ± 4.4), (80.1 ± 4.5), (83.9 ± 4.6), and (84.61 ± 4.7) kJ · mol −1 and vapor pressures also at T = 298.15 K of: (2.8 ± 0.9), (0.12 ± 0.05), (0.09 ± 0.04), (0.04 ± 0.02), and (0.03 ± 0.02) Pa, respectively, have been evaluated by correlation gas chromatography experiments. The vaporization enthalpies of the lactones studied are reproduced within ±0.5 kJ · mol −1 using a group additivity scheme reported previously for γ- and δ-lactones. The vaporization enthalpies of the γ- and δ-lactones are compared to a similar series of ω-lactones

  15. Analysis of the Interaction of Pulsed Laser with Nanoporous Activated Carbon Cloth

    Institute of Scientific and Technical Information of China (English)

    B.V. Kalucljerovic; M.S. Trtica; B.B. Radak; J.M. Stasic; S.S. Krstic Musovic; V.M. Dodevski

    2011-01-01

    Interaction of pulsed transversely excited atmospheric (TEA) CO2-1aser radiation at 10.6 μm with nanoporous activated carbon cloth was investigated. Activated carbon cloth of different adsorption characteristics was used. Activated carbon cloth modifications were initiated by laser pulse intensities from 0.5 to 28 MW/cm^2, depending on the cloth adsorption characteristics. CO2 laser radiation was effectively absorbed by the used activated carbon cloth and largely converted into thermal energy. The type of modification depended on laser power density, number of pulses, but mostly on material characteristics such as specific surface area. The higher the surface area of activated carbon cloth, the higher the damage threshold.

  16. Resveratrol serves as a protein-substrate interaction stabilizer in human SIRT1 activation

    Science.gov (United States)

    Hou, Xuben; Rooklin, David; Fang, Hao; Zhang, Yingkai

    2016-11-01

    Resveratrol is a natural compound found in red wine that has been suggested to exert its potential health benefit through the activation of SIRT1, a crucial member of the mammalian NAD+-dependent deacetylases. SIRT1 has emerged as an attractive therapeutic target for many aging related diseases, however, how its activity can only be activated toward some specific substrates by resveratrol has been poorly understood. Herein, by employing extensive molecular dynamics simulations as well as fragment-centric topographical mapping of binding interfaces, we have clarified current controversies in the literature and elucidated that resveratrol plays an important activation role by stabilizing SIRT1/peptide interactions in a substrate-specific manner. This new mechanism highlights the importance of the N-terminal domain in substrate recognition, explains the activity restoration role of resveratrol toward some “loose-binding” substrates of SIRT1, and has significant implications for the rational design of new substrate-specific SIRT1 modulators.

  17. Excess enthalpies of ternary mixtures of (oxygenated additives + aromatic hydrocarbon) mixtures in fuels and bio-fuels: (Dibutyl-ether + 1-propanol + benzene), or toluene, at T = (298.15 and 313.15) K

    International Nuclear Information System (INIS)

    Alaoui, Fatima E.M.; Aguilar, Fernando; González-Fernández, María Jesús; Dakkach, Mohamed; Montero, Eduardo A.

    2015-01-01

    Highlights: • New excess enthalpy data for ternary mixtures of (dibutyl ether + aromatic hydrocarbon + 1-propanol) are reported. • 2 ternary systems at T = (298.15 and 313.15) K were measured by means of an isothermal flow calorimeter. • 230 data were fitted to a Redlich–Kister rational equation. • Intermolecular and association effects involved in these systems have been discussed. - Abstract: New experimental excess molar enthalpy data of the ternary systems (dibutyl ether + 1-propanol + benzene, or toluene), and the corresponding binary systems at T = (298.15 and 313.15) K at atmospheric pressure are reported. A quasi-isothermal flow calorimeter has been used to make the measurements. All the binary and ternary systems show endothermic character at both temperatures. The experimental data for the systems have been fitted using the Redlich–Kister rational equation. Considerations with respect the intermolecular interactions amongst ether, alcohol and hydrocarbon compounds are presented

  18. Calorimetric determination of enthalpies for the proton ionization of N,N-bis[2-hydroxyethyl]-2-aminoethanesulfonic acid (BES) and N-tris[hydroxymethyl]methyl-2-aminoethanesulfonic acid (TES) in water-methanol mixtures

    International Nuclear Information System (INIS)

    Bulos, B.N.; Jumean, F.H.

    2004-01-01

    The enthalpies of proton ionization of the biochemical buffers N,N-bis[2-hydroxyethyl]-2-aminoethanesulfonic acid (BES) and N-tris[hydroxymethyl]methyl-2-aminoethanesulfonic acid (TES) were obtained in water-methanol mixtures in which the methanol mole fraction (X m ) varied in the range 0-0.36. For both buffers, ionization enthalpy for the first proton (ΔH 1 ) was small in all solvent media. However, upon addition of methanol, ΔH 2 increased steadily from 22.2 to a maximum of 27.2 kJ mol -1 for BES, whereas for TES it varied from 30.0 to 32.4, with a minimum of 28.6 kJ mol -1 at X m =0.123. It is noteworthy that this solvent composition lies within the region of maximum structure enhancement of water by methanol. The results were interpreted in terms of methanol-water interactions

  19. Interactions and incompatibilities of pharmaceutical excipients with active pharmaceutical ingredients: a comprehensive review

    Directory of Open Access Journals (Sweden)

    Sonali S. Bharate

    2010-09-01

    Full Text Available Studies of active drug/excipient compatibility represent an important phase in the preformulation stage of the development of all dosage forms. The potential physical and chemical interactions between drugs and excipients can affect the chemical nature, the stability and bioavailability of drugs and, consequently, their therapeutic efficacy and safety. The present review covers the literature reports of interaction and incompatibilities of commonly used pharmaceutical excipients with different active pharmaceutical ingredients in solid dosage forms. Examples of active drug/excipient interactions, such as transacylation, the Maillard browning reaction, acid base reactions and physical changes are discussed for different active pharmaceutical ingredients belonging to different therapeutic categories viz antiviral, anti-inflammatory, antidiabetic, antihypertensive, anti-convulsant, antibiotic, bronchodialator, antimalarial, antiemetic, antiamoebic, antipsychotic, antidepressant, anticancer, anticoagulant and sedative/hypnotic drugs and vitamins. Once the solid-state reactions of a pharmaceutical system are understood, the necessary steps can be taken to avoid reactivity and improve the stability of drug substances and products.

  20. Interaction Effects of BDNF and COMT Genes on Resting-State Brain Activity and Working Memory

    Science.gov (United States)

    Chen, Wen; Chen, Chunhui; Xia, Mingrui; Wu, Karen; Chen, Chuansheng; He, Qinghua; Xue, Gui; Wang, Wenjing; He, Yong; Dong, Qi

    2016-01-01

    Catechol-O-methyltransferase (COMT) and brain-derived neurotrophic factor (BDNF) genes have been found to interactively influence working memory (WM) as well as brain activation during WM tasks. However, whether the two genes have interactive effects on resting-state activities of the brain and whether these spontaneous activations correlate with WM are still unknown. This study included behavioral data from WM tasks and genetic data (COMT rs4680 and BDNF Val66Met) from 417 healthy Chinese adults and resting-state fMRI data from 298 of them. Significant interactive effects of BDNF and COMT were found for WM performance as well as for resting-state regional homogeneity (ReHo) in WM-related brain areas, including the left medial frontal gyrus (lMeFG), left superior frontal gyrus (lSFG), right superior and medial frontal gyrus (rSMFG), right medial orbitofrontal gyrus (rMOFG), right middle frontal gyrus (rMFG), precuneus, bilateral superior temporal gyrus, left superior occipital gyrus, right middle occipital gyrus, and right inferior parietal lobule. Simple effects analyses showed that compared to other genotypes, subjects with COMT-VV/BDNF-VV had higher WM and lower ReHo in all five frontal brain areas. The results supported the hypothesis that COMT and BDNF polymorphisms influence WM performance and spontaneous brain activity (i.e., ReHo). PMID:27853425