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Sample records for provisional thermodynamic functions

  1. Thermodynamic functions of arsenic selenides

    Science.gov (United States)

    Babanly, D. M.; Velieva, G. M.; Imamaliyeva, S. Z.; Babanly, M. B.

    2017-07-01

    The solid-phase equilibria and thermodynamic properties of an As-Se system are studied using the electromotive force (EMF). The existence of compounds As2Se3, AsSe, and As4Se3 in a system with near constant composition is confirmed. The relative partial molar functions, standard Gibbs free energies, enthalpies of formation, and standard entropies of As in the alloys are calculated using EMF measurements.

  2. Quantum thermodynamics: a nonequilibrium Green's function approach.

    Science.gov (United States)

    Esposito, Massimiliano; Ochoa, Maicol A; Galperin, Michael

    2015-02-27

    We establish the foundations of a nonequilibrium theory of quantum thermodynamics for noninteracting open quantum systems strongly coupled to their reservoirs within the framework of the nonequilibrium Green's functions. The energy of the system and its coupling to the reservoirs are controlled by a slow external time-dependent force treated to first order beyond the quasistatic limit. We derive the four basic laws of thermodynamics and characterize reversible transformations. Stochastic thermodynamics is recovered in the weak coupling limit.

  3. Thermodynamic Green functions in theory of superconductivity

    Directory of Open Access Journals (Sweden)

    N.M.Plakida

    2006-01-01

    Full Text Available A general theory of superconductivity is formulated within the thermodynamic Green function method for various types of pairing mediated by phonons, spin fluctuations, and strong Coulomb correlations in the Hubbard and t-J models. A rigorous Dyson equation for matrix Green functions is derived in terms of a self-energy as a many-particle Green function. By applying the noncrossing approximation for the self-energy, a closed self-consistent system of equations is obtained, similar to the conventional Eliashberg equations. A brief discussion of superconductivity mediated by kinematic interaction with an estimation of a superconducting transition temperature in the Hubbard model is given.

  4. Investigation on the hematopoietic effect of functional foods using radiation and preparing the provisional product

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Sung Ho; Oh, Heon; Lee, Song Eun; Jeong, Yong Woon [Chonnam National University, Kwangju (Korea)

    1999-04-01

    We performed this study to determine the effect of several oriental prescriptions as energy tonic (Chinese medical concept: Bu-Qi) or blood building (Chinese medical concept: Bu-Xie) decoction and its major ingredients on jejunal crypt survival, endogenous spleen colony formation, and apoptosis in jejunal crypt cells of mice irradiated with high and low dose of gamma-irradiation. For the study of evaluation on the biological stability of irradiated chinese medical prescriptions, we performed the experiment to determine the effect of irradiated (10kGy) or unirradiated Si-Wu-Tang, Bu-Zhong-Yi-Qi-Tang and San-Ling-Bai-Shu-San in irradiated mice. Further studies are needed to characterize better the protective nature of the total extract and its ingredients and for preparing the provisional product. (author). 61 refs., 3 figs., 21 tabs.

  5. Sequential provisional implant prosthodontics therapy.

    Science.gov (United States)

    Zinner, Ira D; Markovits, Stanley; Jansen, Curtis E; Reid, Patrick E; Schnader, Yale E; Shapiro, Herbert J

    2012-01-01

    The fabrication and long-term use of first- and second-stage provisional implant prostheses is critical to create a favorable prognosis for function and esthetics of a fixed-implant supported prosthesis. The fixed metal and acrylic resin cemented first-stage prosthesis, as reviewed in Part I, is needed for prevention of adjacent and opposing tooth movement, pressure on the implant site as well as protection to avoid micromovement of the freshly placed implant body. The second-stage prosthesis, reviewed in Part II, should be used following implant uncovering and abutment installation. The patient wears this provisional prosthesis until maturation of the bone and healing of soft tissues. The second-stage provisional prosthesis is also a fail-safe mechanism for possible early implant failures and also can be used with late failures and/or for the necessity to repair the definitive prosthesis. In addition, the screw-retained provisional prosthesis is used if and when an implant requires removal or other implants are to be placed as in a sequential approach. The creation and use of both first- and second-stage provisional prostheses involve a restorative dentist, dental technician, surgeon, and patient to work as a team. If the dentist alone cannot do diagnosis and treatment planning, surgery, and laboratory techniques, he or she needs help by employing the expertise of a surgeon and a laboratory technician. This team approach is essential for optimum results.

  6. Thermodynamics

    CERN Document Server

    Fermi, Enrico

    1956-01-01

    Indisputably, this is a modern classic of science. Based on a course of lectures delivered by the author at Columbia University, the text is elementary in treatment and remarkable for its clarity and organization. Although it is assumed that the reader is familiar with the fundamental facts of thermometry and calorimetry, no advanced mathematics beyond calculus is assumed.Partial contents: thermodynamic systems, the first law of thermodynamics (application, adiabatic transformations), the second law of thermodynamics (Carnot cycle, absolute thermodynamic temperature, thermal engines), the entr

  7. A provisional fixed partial denture for an implant prosthesis.

    Science.gov (United States)

    Hansen, Paul A; Kim, Eunghwan

    2010-01-01

    This article presents a technique for fabricating an esthetic provisional restoration on multiple implants. Fabricating a provisional restoration allows the dentist to make a replica of the desired restoration. The incisal edge can be placed for esthetics and function in the new provisional restoration, allowing patients to evaluate comfort and test their ability to speak with the contour of the provisional restoration. Patients can evaluate both the ease of cleaning the restoration and how tissue esthetics can be duplicated to their satisfaction. By adding acrylic resin to or removing it from the provisional, the dentist can easily change the restoration until the patient is satisfied with the esthetic and functional result. This technique will allow the dentist to fabricate the provisional prosthesis quickly, while the patient is in the chair.

  8. Fixed and removable provisional options for patients undergoing implant treatment.

    Science.gov (United States)

    Cho, Sang-Choon; Shetty, Saphal; Froum, Stuart; Elian, Nicolas; Tarnow, Dennis

    2007-11-01

    The provisional phase of treatment can be the most challenging aspect of implant dentistry. The techniques available today include removable, tooth-supported, and implant-retained provisional restorations. The selection of the type of provisional prosthesis should be based on esthetic demands, functional requirements, duration, and ease of fabrication. This article includes a review of 118 articles from peer-reviewed journals published in English from January 1986 to February 2007. This review was performed using MEDLINE. The indications, advantages, and disadvantages of the various provisional restorations are discussed.

  9. The fixed/detachable implant provisional prosthesis.

    Science.gov (United States)

    Cibirka, R M; Linebaugh, M L

    1997-06-01

    Interim modification and management of a complete denture following surgical uncovering of dental implants can be time-intensive and may fail to provide adequate patient benefit until the definitive prosthesis can be completed. Inadequate interim management can result in functional and tissue difficulties. Modification of the conventional complete denture to a fixed/detachable provisional prosthesis in a one-stage procedure provides the patient an opportunity to experience a fixed prosthesis. The incorporation of fixed, provisional cylinders to the existing denture base using autopolymerizing acrylic resin with a closed-mouth technique is described. The peripheral regions are reduced and the distal extension shortened to resemble a fixed/detachable prosthesis. This conversion technique can provide patient satisfaction and comfort until delivery of the definitive prosthesis. Esthetic concerns, home care problems, or patient difficulties with the provisional prosthesis can be rectified in the final prosthesis.

  10. Development of functional foods for radiation workers - In vivo test on the effect of functional food for stem cell protection and preparing the provisional product

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Sung Ho; Oh, Heon; Kim, Se Ra; Lee, Song Eun [Chonnam National University, Kwangju (Korea)

    2000-04-01

    We performed this study to determine (1) the effect of several oriental prescriptions as energy tonic (Chinese medical concept : Bu-Qi) or blood building (Chinese medical concept : Bu-Xie) decoction and its major ingredients, (2) the biological stability of irradiated Chinese medical prescriptions, and (3) the effect of several proposed prescriptions and its fractions on jejunal crypt survival (12 Gy), endogenous spleen colony formation(6.5 Gy), and apoptosis(2 Gy) in jejunal crypt cells of mice irradiated with high and low dose of gamma-irradiation. For the study of evaluation on the radioprotective effects of effective prescriptions, we tried the test on change of survival and hematological changes and finally we prepared the provisional product. 57 refs., 5 figs., 38 tabs. (Author)

  11. In vivo tests of thermodynamic models of transcription repressor function.

    Science.gov (United States)

    Tungtur, Sudheer; Skinner, Harlyn; Zhan, Hongli; Swint-Kruse, Liskin; Beckett, Dorothy

    2011-11-01

    One emphasis of the Gibbs Conference on Biothermodynamics is the value of thermodynamic measurements for understanding behaviors of biological systems. In this study, the correlation between thermodynamic measurements of in vitro DNA binding affinity with in vivo transcription repression was investigated for two transcription repressors. In the first system, which comprised an engineered LacI/GalR homolog, mutational changes altered the equilibrium constant for binding DNA. Changes correlated with altered repression, but estimates of in vivo repressor concentration suggest a ≥25-fold discrepancy with in vitro conditions. In the second system, changes in ligand binding to BirA altered dimerization and subsequent DNA occupancy. Again, these changes correlate with altered in vivo repression, but comparison with in vitro measurements reveals a ~10-fold discrepancy. Further analysis of each system suggests that the observed discrepancies between in vitro and in vivo results reflect the contributions of additional equilibria to the transcription repression process. Copyright © 2011 Elsevier B.V. All rights reserved.

  12. Thermodynamic analysis of solar assisted multi-functional trigeneration system

    Directory of Open Access Journals (Sweden)

    Önder KIZILKAN

    2016-02-01

    Full Text Available In this study, modelling and thermodynamic analysis of solar assisted trigeneration system was carried out. The required thermal energy for gas and vapor cycles were supplied from solar tower which is a new concept for gas cycle applications. Additionally, an absorption refrigeration cycle, vapor production process, drying process and water heating process were integrated to the system. Energy and exergy efficiencies of the trigeneration system were determined by the application of first and second law analyses. The results showed that the gas cycle efficiency was found to be 31%, vapor cycle efficiency was found to be 28% and coefficient of performance (COP values of the refrigeration system was found to be 0.77. Also the highest exergy destruction rate was found to be 4154 kW in solar tower.Keywords: Solar tower, Trigeneration, Gas cycle, Vapor cycle, Energy, Exergy

  13. Local thermodynamic mapping for effective liquid density-functional theory

    Science.gov (United States)

    Kyrlidis, Agathagelos; Brown, Robert A.

    1992-01-01

    The structural-mapping approximation introduced by Lutsko and Baus (1990) in the generalized effective-liquid approximation is extended to include a local thermodynamic mapping based on a spatially dependent effective density for approximating the solid phase in terms of the uniform liquid. This latter approximation, called the local generalized effective-liquid approximation (LGELA) yields excellent predictions for the free energy of hard-sphere solids and for the conditions of coexistence of a hard-sphere fcc solid with a liquid. Moreover, the predicted free energy remains single valued for calculations with more loosely packed crystalline structures, such as the diamond lattice. The spatial dependence of the weighted density makes the LGELA useful in the study of inhomogeneous solids.

  14. On the thermodynamics of the McMillan-Mayer state function

    DEFF Research Database (Denmark)

    Mollerup, Jørgen; Breil, Martin Peter

    2009-01-01

    to develop the McMillan-Mayer framework in a classical thermodynamic context for which we develop the relationship between the state function of the McMillan-Mayer framework and the Helmholtz state function. A Taylor expansion method can be applied to the osmotic pressure of a solution which is dilute...

  15. A miniaturized technique for assessing protein thermodynamics and function using fast determination of quantitative cysteine reactivity.

    Science.gov (United States)

    Isom, Daniel G; Marguet, Philippe R; Oas, Terrence G; Hellinga, Homme W

    2011-04-01

    Protein thermodynamic stability is a fundamental physical characteristic that determines biological function. Furthermore, alteration of thermodynamic stability by macromolecular interactions or biochemical modifications is a powerful tool for assessing the relationship between protein structure, stability, and biological function. High-throughput approaches for quantifying protein stability are beginning to emerge that enable thermodynamic measurements on small amounts of material, in short periods of time, and using readily accessible instrumentation. Here we present such a method, fast quantitative cysteine reactivity, which exploits the linkage between protein stability, sidechain protection by protein structure, and structural dynamics to characterize the thermodynamic and kinetic properties of proteins. In this approach, the reaction of a protected cysteine and thiol-reactive fluorogenic indicator is monitored over a gradient of temperatures after a short incubation time. These labeling data can be used to determine the midpoint of thermal unfolding, measure the temperature dependence of protein stability, quantify ligand-binding affinity, and, under certain conditions, estimate folding rate constants. Here, we demonstrate the fQCR method by characterizing these thermodynamic and kinetic properties for variants of Staphylococcal nuclease and E. coli ribose-binding protein engineered to contain single, protected cysteines. These straightforward, information-rich experiments are likely to find applications in protein engineering and functional genomics. Copyright © 2010 Wiley-Liss, Inc.

  16. Thermal contribution to thermodynamic functions in the Thomas-Fermi model

    Energy Technology Data Exchange (ETDEWEB)

    Shemyakin, O P; Levashov, P R; Obruchkova, L R; Khishchenko, K V, E-mail: shemyakin@ihed.ras.r [Joint Institute for High Temperatures, Russian Academy of Sciences, Izhorskaya 13 Bldg 2, Moscow 125412 (Russian Federation)

    2010-08-20

    We propose a method of calculation of thermodynamic functions in the Thomas-Fermi model at finite temperature {theta}. Expressions for first and second derivatives of the free energy are analytically obtained in the framework of the model. A special treatment of thermodynamic functions at low temperatures is provided by asymptotic series expansion at {theta} {yields} 0. A special algorithm is used to ensure required accuracy for all values in a wide range of volumes and temperatures. We compare the results of our computations with ideal Boltzmann and Fermi gas models.

  17. Unified Approach to Thermodynamic Optimization of Generic Objective Functions in the Linear Response Regime

    Directory of Open Access Journals (Sweden)

    Yan Wang

    2016-04-01

    Full Text Available While many efforts have been devoted to optimizing the power output for a finite-time thermodynamic process, thermodynamic optimization under realistic situations is not necessarily concerned with power alone; rather, it may be of great relevance to optimize generic objective functions that are combinations of power, entropy production, and/or efficiency. One can optimize the objective function for a given model; generally the obtained results are strongly model dependent. However, if the thermodynamic process in question is operated in the linear response regime, then we show in this work that it is possible to adopt a unified approach to optimizing the objective function, thanks to Onsager’s theory of linear irreversible thermodynamics. A dissipation bound is derived, and based on it, the efficiency associated with the optimization problem, which is universal in the linear response regime and irrespective of model details, can be obtained in a unified way. Our results are in good agreement with previous findings. Moreover, we unveil that the ratio between the stopping time of a finite-time process and the optimized duration time plays a pivotal role in determining the corresponding efficiency in the case of linear response.

  18. Indirect implant-supported fixed provisional restoration in the esthetic zone: fabrication technique and treatment workflow.

    Science.gov (United States)

    Shor, Alexander; Schuler, Ralf; Goto, Yoshihiro

    2008-01-01

    Treatment objectives of an implant-supported fixed provisional restoration include shaping/preservation of the gingival soft tissue contour, functional and esthetic substitution of the missing dentition during postsurgical healing, and definitive prosthesis fabrication stages. Fixed provisional restoration can also serve as an esthetic and functional blueprint in the fabrication of the definitive restoration. Despite its common use and important indications, limited information is available on the various aspects of the provisional fabrication and treatment. This article presents a production technique and treatment workflow of a laboratory-fabricated, screw-retained fixed provisional restoration. Provisional restoration is fabricated using layering technique and internal stain characterization. The soft tissue profile of the working cast is modified according to the coronal contour of the diagnostic wax-up. Upon delivery, the provisional contour is reevaluated and modified as necessary. The developed emergence profile of the provisional restoration is transferred to the master cast via customized impression copings. Laboratory-fabricated implant-supported provisional restorations allow the esthetic and functional substitution of the missing dentition and the shaping of the soft tissue profile, and can act as a blueprint in the fabrication of definitive restorations.

  19. Partition functions:I. Improved partition functions and thermodynamic quantities for normal, equilibrium, and ortho and para molecular hydrogen

    OpenAIRE

    Popovas, Andrius; Jørgensen, Uffe Gråe

    2016-01-01

    Aims. In this work we rigorously show the shortcomings of various simplifications that are used to calculate the total internal partition function. These shortcomings can lead to errors of up to 40 percent or more in the estimated partition function. These errors carry on to calculations of thermodynamic quantities. Therefore a more complicated approach has to be taken. Methods. Seven possible simplifications of various complexity are described, together with advantages and disadvantages of d...

  20. Thermodynamic functions of the mixing of methacrylic acid in organic solvents

    Science.gov (United States)

    Sergeev, V. V.; Kos, Yu. V.

    2017-11-01

    The saturated vapor pressure over solutions of methacrylic acid is measured tensimetrically in acetonitrile, benzene, hexane, 1,2-dichloroethane, and acetic acid is measured tensimetrically at 290-350 K. The composition of equilibrium phases, the activity coefficients of the components, and the thermodynamic functions of the mixing ( H E , G E , S E ) of the investigated solutions are calculated from the temperature dependence data.

  1. Thermodynamic Functions of Solvation of Hydrocarbons, Noble Gases, and Hard Spheres in Tetrahydrofuran-Water Mixtures.

    Science.gov (United States)

    Sedov, I A; Magsumov, T I

    2015-07-16

    Thermodynamic solvation properties of mixtures of water with tetrahydrofuran at 298 K are studied. The Gibbs free energies and enthalpies of solvation of n-octane and toluene are determined experimentally. For molecular dynamics simulations of the binary solvent, we have modified a TraPPE-UA model for tetrahydrofuran and combined it with the SPC/E potential for water. The excess thermodynamic functions of neon, xenon, and hard spheres with two different radii are calculated using the particle insertion method. Simulated and real systems share the same characteristic trends for the thermodynamic functions. A maximum is present on dependencies of the enthalpy of solvation from the composition of solvent at 70-90 mol % water, making it higher than in both of the cosolvents. It is caused by a high enthalpy of cavity formation in the mixtures rich with water due to solvent reorganization around the cavity, which is shown by calculation of the enthalpy of solvation of hard spheres. Addition of relatively small amounts of tetrahydrofuran to water effectively suppresses the hydrophobic effect, leading to a quick increase of both the entropy and enthalpy of cavity formation and solvation of low polar molecules.

  2. A microscopic insight from conformational thermodynamics to functional ligand binding in proteins.

    Science.gov (United States)

    Sikdar, Samapan; Chakrabarti, J; Ghosh, Mahua

    2014-12-01

    We show that the thermodynamics of metal ion-induced conformational changes aid to understand the functions of protein complexes. This is illustrated in the case of a metalloprotein, alpha-lactalbumin (aLA), a divalent metal ion binding protein. We use the histograms of dihedral angles of the protein, generated from all-atom molecular dynamics simulations, to calculate conformational thermodynamics. The thermodynamically destabilized and disordered residues in different conformational states of a protein are proposed to serve as binding sites for ligands. This is tested for β-1,4-galactosyltransferase (β4GalT) binding to the Ca(2+)-aLA complex, in which the binding residues are known. Among the binding residues, the C-terminal residues like aspartate (D) 116, glutamine (Q) 117, tryptophan (W) 118 and leucine (L) 119 are destabilized and disordered and can dock β4GalT onto Ca(2+)-aLA. No such thermodynamically favourable binding residues can be identified in the case of the Mg(2+)-aLA complex. We apply similar analysis to oleic acid binding and predict that the Ca(2+)-aLA complex can bind to oleic acid through the basic histidine (H) 32 of the A2 helix and the hydrophobic residues, namely, isoleucine (I) 59, W60 and I95, of the interfacial cleft. However, the number of destabilized and disordered residues in Mg(2+)-aLA are few, and hence, the oleic acid binding to Mg(2+)-bound aLA is less stable than that to the Ca(2+)-aLA complex. Our analysis can be generalized to understand the functionality of other ligand bound proteins.

  3. Partition functions. I. Improved partition functions and thermodynamic quantities for normal, equilibrium, and ortho and para molecular hydrogen

    Science.gov (United States)

    Popovas, A.; Jørgensen, U. G.

    2016-11-01

    Context. Hydrogen is the most abundant molecule in the Universe. Its thermodynamic quantities dominate the physical conditions in molecular clouds, protoplanetary disks, etc. It is also of high interest in plasma physics. Therefore thermodynamic data for molecular hydrogen have to be as accurate as possible in a wide temperature range. Aims: We here rigorously show the shortcomings of various simplifications that are used to calculate the total internal partition function. These shortcomings can lead to errors of up to 40 percent or more in the estimated partition function. These errors carry on to calculations of thermodynamic quantities. Therefore a more complicated approach has to be taken. Methods: Seven possible simplifications of various complexity are described, together with advantages and disadvantages of direct summation of experimental values. These were compared to what we consider the most accurate and most complete treatment (case 8). Dunham coefficients were determined from experimental and theoretical energy levels of a number of electronically excited states of H2. Both equilibrium and normal hydrogen was taken into consideration. Results: Various shortcomings in existing calculations are demonstrated, and the reasons for them are explained. New partition functions for equilibrium, normal, and ortho and para hydrogen are calculated and thermodynamic quantities are reported for the temperature range 1-20 000 K. Our results are compared to previous estimates in the literature. The calculations are not limited to the ground electronic state, but include all bound and quasi-bound levels of excited electronic states. Dunham coefficients of these states of H2 are also reported. Conclusions: For most of the relevant astrophysical cases it is strongly advised to avoid using simplifications, such as a harmonic oscillator and rigid rotor or ad hoc summation limits of the eigenstates to estimate accurate partition functions and to be particularly careful when

  4. Low-temperature heat capacity and thermodynamic functions of vitamin B{sub 12}

    Energy Technology Data Exchange (ETDEWEB)

    Knyazev, A.V., E-mail: knyazevav@gmail.com; Smirnova, N.N.; Plesovskikh, A.S.; Shushunov, A.N.; Knyazeva, S.S.

    2014-04-01

    Graphical abstract: - Highlights: • Temperature dependence of heat capacity of vitamin B{sub 12} has been measured by precision adiabatic vacuum calorimetry. • The thermodynamic functions of the vitamin B{sub 12} have been determined for the range from T → 0 to 343 K. • The character of heterodynamics of structure was detected. • The thermal stability of cyanocobalamin was studied by differential scanning calorimetry. - Abstract: In the present work temperature dependence of heat capacity of vitamin B{sub 12} (cyanocobalamin) has been measured for the first time in the range from 6 to 343 K by precision adiabatic vacuum calorimetry. Based on the experimental data, the thermodynamic functions of the vitamin B{sub 12}, namely, the heat capacity, enthalpy H°(T) − H°(0), entropy S°(T) − S°(0) and Gibbs function G°(T) − H°(0) have been determined for the range from T → 0 to 343 K. The value of the fractal dimension D in the function of multifractal generalization of Debye's theory of the heat capacity of solids was estimated and the character of heterodynamics of structure was detected. The thermal stability of cyanocobalamin was also studied by differential scanning calorimetry.

  5. Thermodynamic selectivity of functional agents on zeolite for sodium dodecyl sulfate sequestration

    Energy Technology Data Exchange (ETDEWEB)

    Leng, Ling; Wang, Jian [Department of Civil and Environmental Engineering, The Hong Kong Polytechnic University, Hung Hom, Kowloon, Hong Kong SAR (China); Qiu, Xianxiu; Zhao, Yanxiang; Yip, Yuk-Wang; Law, Ga-Lai [Department of Applied Biology and Chemical Technology, State Key Laboratory of Chirosciences, The Hong Kong Polytechnic University, Hung Hom, Kowloon, Hong Kong SAR (China); Shih, Kaimin; Zhou, Zhengyuan [Department of Civil Engineering, The University of Hong Kong, Pokfulam Road, Hong Kong, Hong Kong SAR (China); Lee, Po-Heng, E-mail: poheng76@gmail.com [Department of Civil and Environmental Engineering, The Hong Kong Polytechnic University, Hung Hom, Kowloon, Hong Kong SAR (China)

    2016-11-15

    Highlights: • A thermodynamic approach to select a functional agent for adsorbent is proposed. • ITC and QCS were used to interpret the interaction between adsorbate and agent. • The interaction identifies the adsorption mechanism and performance. • This approach enables the manipulation of adsorption capacity optimization. - Abstract: This study proposes a thermodynamic approach to effectively select functional agents onto zeolite for sodium dodecyl sulfate (SDS) sequestration in greywater reuse. We combine isothermal titration calorimetry (ITC) and quantum chemistry simulation (QCS) to identify the interactions between SDS and agents at the molecular level. Three potential agents, cetyl trimethyl ammonium bromide (CTAB), N,N,N-trimethyltetradecan-1-aminium bromide (C{sub 14}TAB), and 14-hydroxy-N,N,N-trimethyltetradecan-1-aminium bromide (C{sub 14}HTAB), differ in carbon chain length and hydrophilic groups. The ITC titration of SDS with CTAB released the highest heat, followed by those with C{sub 14}TAB and C{sub 14}HTAB, as was the same trend for the amounts of SDS adsorbed by the respective functionalized-zeolites. Results suggest that the favorable SDS sorption occurred at the bilayer CTAB-zeolite is driven by enthalpy as similar as the SDS…CTAB interaction found, regardless of the contribution from electrostatic and/or hydrophobic behaviors, while the declined sorption is entropy-driven via the predominant hydrophobic interaction onto the monolayer CTAB-zeolite. The data presented here interpret the nature of molecularly thermodynamic quantities and enable the manipulation of sorption capacity optimization.

  6. Density Functional Investigation of the Thermodynamic Stability of Lithium Oxide Bulk Crystalline Structures as a Function of Oxygen Pressure

    Energy Technology Data Exchange (ETDEWEB)

    Lau, Kah Chun; Curtiss, Larry A.; Greeley, Jeffrey P.

    2011-12-01

    Density functional theory is used together with classical statistical mechanical analyses to investigate the thermodynamic stability of bulk crystalline LiO2, Li2 O, and Li2O2 as a function of the oxygen environment. The results indicate that lithium peroxide (Li2O2(s)) and superoxide (LiO2(s)) are likely to be stable only under O2-rich conditions with high oxygen partial pressures (PΟ2), whereas Li2O is the most stable at ambient conditions. Additionally, the trends in the density functional calculated equilibrium potential for an ideal reversible Li-O2 couple can be described by an analytical equation as a function of pressure and temperature. As part of this work, we have also calculated the structure and thermodynamics for lithium superoxide. It is found to be stable with respect to lattice vibrations, with an O-O stretching vibration mode very similar to that of the isolated LiO2 molecule and to the O2 - ion radical.

  7. Density functional investigation of the thermodynamic stability of lithium oxide bulk crystalline structures as a function of oxygen pressure.

    Energy Technology Data Exchange (ETDEWEB)

    Lau, K. C.; Curtiss, L. A.; Greeley, J. (Center for Nanoscale Materials); ( MSD)

    2011-01-01

    Density functional theory is used together with classical statistical mechanical analyses to investigate the thermodynamic stability of bulk crystalline LiO{sub 2}, Li{sub 2}O, and Li{sub 2}O{sub 2} as a function of the oxygen environment. The results indicate that lithium peroxide (Li{sub 2}O{sub 2(s)}) and superoxide (LiO{sub 2(s)}) are likely to be stable only under O{sub 2}-rich conditions with high oxygen partial pressures (P?{sub 2}), whereas Li{sub 2}O is the most stable at ambient conditions. Additionally, the trends in the density functional calculated equilibrium potential for an ideal reversible Li-O{sub 2} couple can be described by an analytical equation as a function of pressure and temperature. As part of this work, we have also calculated the structure and thermodynamics for lithium superoxide. It is found to be stable with respect to lattice vibrations, with an O-O stretching vibration mode very similar to that of the isolated LiO{sub 2} molecule and to the O{sub 2}{sup -} ion radical.

  8. Thermodynamic selectivity of functional agents on zeolite for sodium dodecyl sulfate sequestration.

    Science.gov (United States)

    Leng, Ling; Wang, Jian; Qiu, Xianxiu; Zhao, Yanxiang; Yip, Yuk-Wang; Law, Ga-Lai; Shih, Kaimin; Zhou, Zhengyuan; Lee, Po-Heng

    2016-11-15

    This study proposes a thermodynamic approach to effectively select functional agents onto zeolite for sodium dodecyl sulfate (SDS) sequestration in greywater reuse. We combine isothermal titration calorimetry (ITC) and quantum chemistry simulation (QCS) to identify the interactions between SDS and agents at the molecular level. Three potential agents, cetyl trimethyl ammonium bromide (CTAB), N,N,N-trimethyltetradecan-1-aminium bromide (C14TAB), and 14-hydroxy-N,N,N-trimethyltetradecan-1-aminium bromide (C14HTAB), differ in carbon chain length and hydrophilic groups. The ITC titration of SDS with CTAB released the highest heat, followed by those with C14TAB and C14HTAB, as was the same trend for the amounts of SDS adsorbed by the respective functionalized-zeolites. Results suggest that the favorable SDS sorption occurred at the bilayer CTAB-zeolite is driven by enthalpy as similar as the SDS…CTAB interaction found, regardless of the contribution from electrostatic and/or hydrophobic behaviors, while the declined sorption is entropy-driven via the predominant hydrophobic interaction onto the monolayer CTAB-zeolite. The data presented here interpret the nature of molecularly thermodynamic quantities and enable the manipulation of sorption capacity optimization. Copyright © 2016 Elsevier B.V. All rights reserved.

  9. VSRR Provisional Drug Overdose Death Counts

    Data.gov (United States)

    U.S. Department of Health & Human Services — This data contains provisional counts for drug overdose deaths based on a current flow of mortality data in the National Vital Statistics System. National...

  10. Reestablishing aesthetic and function of patient with severe worn dentition: a conservative approach with provisional fixed tooth/implant supported prosthesis

    National Research Council Canada - National Science Library

    Guilherme Gonçalves Andreatta; Fernanda Durski Teixeira; Leonardo Fernandes Cunha; Adilson Yoshio Furuse; Gisele Maria Correr Nolasco; Carlos Eduardo E Rezende

    2015-01-01

    ...: To report a clinical case of restoration of masticatory function and aesthetics from the production of tooth/implant-supported prostheses with conservative preparations, reestablishing the OVD and occlusal stability. Case report...

  11. A method for the accurate and smooth approximation of standard thermodynamic functions

    Science.gov (United States)

    Coufal, O.

    2013-01-01

    A method is proposed for the calculation of approximations of standard thermodynamic functions. The method is consistent with the physical properties of standard thermodynamic functions. This means that the approximation functions are, in contrast to the hitherto used approximations, continuous and smooth in every temperature interval in which no phase transformations take place. The calculation algorithm was implemented by the SmoothSTF program in the C++ language which is part of this paper. Program summaryProgram title:SmoothSTF Catalogue identifier: AENH_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AENH_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 3807 No. of bytes in distributed program, including test data, etc.: 131965 Distribution format: tar.gz Programming language: C++. Computer: Any computer with gcc version 4.3.2 compiler. Operating system: Debian GNU Linux 6.0. The program can be run in operating systems in which the gcc compiler can be installed, see http://gcc.gnu.org/install/specific.html. RAM: 256 MB are sufficient for the table of standard thermodynamic functions with 500 lines Classification: 4.9. Nature of problem: Standard thermodynamic functions (STF) of individual substances are given by thermal capacity at constant pressure, entropy and enthalpy. STF are continuous and smooth in every temperature interval in which no phase transformations take place. The temperature dependence of STF as expressed by the table of its values is for further application approximated by temperature functions. In the paper, a method is proposed for calculating approximation functions which, in contrast to the hitherto used approximations, are continuous and smooth in every temperature interval. Solution method: The approximation functions are

  12. HESS Opinions "Biological catalysis of the hydrological cycle: life's thermodynamic function"

    Directory of Open Access Journals (Sweden)

    K. Michaelian

    2012-08-01

    Full Text Available Darwinian theory depicts life as being overwhelmingly consumed by a fight for survival in a hostile environment. However, from a thermodynamic perspective, life is a dynamic, out of equilibrium process, stabilizing and coevolving in concert with its abiotic environment. The living components of the biosphere on the Earth's surface of greatest biomass, the plants and cyanobacteria, are involved in the transpiration of a vast amount of water. Transpiration is part of the global water cycle, and it is this cycle that distinguishes Earth from its apparently life-barren neighboring planets, Venus and Mars. The dissipation of sunlight into heat by organic molecules in the biosphere, and its coupling to the water cycle (as well as other abiotic processes, is by far the greatest entropy-producing process occurring on Earth. Life, from this perspective, can be viewed as performing an important thermodynamic function, acting as a dynamic catalyst by aiding irreversible abiotic processes such as the water cycle, hurricanes, and ocean and wind currents to produce entropy. The role of animals in this view is that of unwitting but dedicated servants of the plants and cyanobacteria, helping them to grow, and to spread into initially inhospitable areas.

  13. Partition functions 1: Improved partition functions and thermodynamic quantities for normal, equilibrium, and ortho and para molecular hydrogen

    CERN Document Server

    Popovas, Andrius

    2016-01-01

    Aims. In this work we rigorously show the shortcomings of various simplifications that are used to calculate the total internal partition function. These shortcomings can lead to errors of up to 40 percent or more in the estimated partition function. These errors carry on to calculations of thermodynamic quantities. Therefore a more complicated approach has to be taken. Methods. Seven possible simplifications of various complexity are described, together with advantages and disadvantages of direct summation of experimental values. These were compared to what we consider the most accurate and most complete treatment (case 8). Dunham coefficients were determined from experimental and theoretical energy levels of a number of electronically excited states of H$_2$ . Both equilibrium and normal hydrogen was taken into consideration. Results. Various shortcomings in existing calculations are demonstrated, and the reasons for them are explained. New partition functions for equilibrium, normal, and ortho and para hyd...

  14. Clinical evaluation of a visible light-cured indirect composite for long-term provisionalization.

    Science.gov (United States)

    Ewoldsen, Nels; Sundar, Veeraraghavan; Bennett, William; Kanya, Kevin; Magyar, Karl

    2008-01-01

    To clinically evaluate a visible light-cured (VLC) resin composite system for long-term provisional and esthetic diagnostic restorations, fabricated using indirect techniques. One-hundred and nine teeth were restored in 31 patients. Preoperational impressions were used to create VLC resin composite restorations (Radica) using indirect techniques. Restorations were relined as necessary and placed using various provisional cements at a follow-up appointment, subsequent to preparation of the teeth. Both fabricating laboratory technicians and placing dentists rated the restorations for acceptability in esthetics, marginal fit, occlusion, and functionality in various stages of provisionalization. All restorations (100%) were rated acceptable for esthetics prior to relining. After relining, a majority (93-100%) of restorations were rated acceptable in esthetic and functional criteria. At the placement of the permanent restoration, a majority (96-100%) of restorations were rated acceptable in esthetic and functional criteria. Terms of service ranged from two to seventy-six days. In combination with in vitro results, the clinical performance of the Radica VLC system for provisionalization and esthetic diagnostic restorations was judged to be acceptable. The system offers esthetics that are superior to conventional provisional restorations, and should be a valuable option to practitioners considering longer-term provisionalization in complex cases.

  15. Using a fixed provisional prosthesis during post-extraction healing and implant placement.

    Science.gov (United States)

    McArdle, Barry F

    2006-03-01

    Most dental patients insist on the use of provisional prostheses throughout healing and osseointegration when replacing extracted teeth with implants in esthetically sensitive areas. Removable appliances of some kind are normally used for this purpose, but patients often consider them to be too cumbersome. This can lead to decreased case acceptance and compliance with the use of the provisional restoration, which can compromise the final result of treatment. Custom fixed solutions to this problem exist, but they tend to be more complicated, less practical, and more expensive than other options now available. The Monodont bridge, a new system of prefabricated components for the creation of provisional fixed partial dentures, can be more esthetic, more retentive, more functional, more cost-effective, and more universally applicable than any other available techniques. This can raise patient tolerance of provisional prostheses and thus increase case acceptance, while fostering a more predictable esthetic result with regard to soft tissue contours and emergence profile.

  16. A scoring function based on solvation thermodynamics for protein structure prediction.

    Science.gov (United States)

    Du, Shiqiao; Harano, Yuichi; Kinoshita, Masahiro; Sakurai, Minoru

    2012-01-01

    We predict protein structure using our recently developed free energy function for describing protein stability, which is focused on solvation thermodynamics. The function is combined with the current most reliable sampling methods, i.e., fragment assembly (FA) and comparative modeling (CM). The prediction is tested using 11 small proteins for which high-resolution crystal structures are available. For 8 of these proteins, sequence similarities are found in the database, and the prediction is performed with CM. Fairly accurate models with average Cα root mean square deviation (RMSD) ∼ 2.0 Å are successfully obtained for all cases. For the rest of the target proteins, we perform the prediction following FA protocols. For 2 cases, we obtain predicted models with an RMSD ∼ 3.0 Å as the best-scored structures. For the other case, the RMSD remains larger than 7 Å. For all the 11 target proteins, our scoring function identifies the experimentally determined native structure as the best structure. Starting from the predicted structure, replica exchange molecular dynamics is performed to further refine the structures. However, we are unable to improve its RMSD toward the experimental structure. The exhaustive sampling by coarse-grained normal mode analysis around the native structures reveals that our function has a linear correlation with RMSDs function is quite reliable for the protein structure prediction while the sampling method remains one of the major limiting factors in it. The aspects through which the methodology could further be improved are discussed.

  17. Pure density functional for strong correlations and the thermodynamic limit from machine learning

    CERN Document Server

    Li, Li; White, Steven R; Burke, Kieron

    2016-01-01

    We use density-matrix renormalization group, applied to a one-dimensional model of continuum Hamiltonians, to accurately solve chains of hydrogen atoms of various separations and numbers of atoms. We train and test a machine-learned approximation to $F[n]$, the universal part of the electronic density functional, to within quantum chemical accuracy. Our calculation (a) bypasses the standard Kohn-Sham approach, avoiding the need to find orbitals, (b) includes the strong correlation of highly-stretched bonds without any specific difficulty (unlike all standard DFT approximations) and (c) is so accurate that it can be used to find the energy in the thermodynamic limit to quantum chemical accuracy.

  18. Thermodynamics of the two-dimensional XY model from functional renormalization

    CERN Document Server

    Jakubczyk, Pawel

    2016-01-01

    We solve the nonperturbative renormalization-group flow equations for the two-dimensional XY model at the truncation level of the (complete) second-order derivative expansion. We compute the thermodynamic properties in the high-temperature phase and compare the non-universal features specific to the XY model with results from Monte Carlo simulations. In particular, we study the position and magnitude of the specific heat peak as a function of temperature. The obtained results compare well with Monte Carlo simulations. We additionally gauge the accuracy of simplified nonperturbative renormalization-group treatments relying on $\\phi^4$-type truncations. Our computation indicates that such an approximation is insufficient in the high-$T$ phase and a correct analysis of the specific heat profile requires account of an infinite number of interaction vertices.

  19. Thermodynamics of lithium intercalation into graphite studied using density functional theory calculations incorporating van der Waals correlation and uncertainty estimation

    CERN Document Server

    Pande, Vikram

    2016-01-01

    Graphite is the most widely used and among the most widely-studied anode materials for lithium-ion batteries. Lithium intercalation into graphite has been extensively studied theoretically using density functional theory (DFT) calculations, complemented by experimental studies through X-ray diffraction, spectroscopy, optical imaging and other techniques. However, previous theoretical studies have not directly included van der Waals (vdW) interactions in their density functional theory calculations and vdW interactions play a crucial role in determining the stable phases. In this work, we present a first principles based model using DFT calculations, employing Bayesian Error Estimation Functional with van der Waals (BEEF-vdW) as the exchange correlation functional, and statistical thermodynamics to determine the phase transformations and subsequently, the thermodynamic intercalation potential diagram. We explore the entire configurational phase space by determining the important interactions and applying clust...

  20. 14 CFR 121.207 - Provisionally certificated airplanes: Operating limitations.

    Science.gov (United States)

    2010-01-01

    ... 14 Aeronautics and Space 3 2010-01-01 2010-01-01 false Provisionally certificated airplanes... AND OPERATIONS OPERATING REQUIREMENTS: DOMESTIC, FLAG, AND SUPPLEMENTAL OPERATIONS Airplane Performance Operating Limitations § 121.207 Provisionally certificated airplanes: Operating limitations. In...

  1. VSRR - Provisional monthly number of live births by state

    Data.gov (United States)

    U.S. Department of Health & Human Services — https://www.cdc.gov/nchs/products/vsrr/provisional-tables.htm Monthly provisional counts of births are provided by state of residence (50 states, District of...

  2. VSRR - Provisional monthly number of deaths by state

    Data.gov (United States)

    U.S. Department of Health & Human Services — https://www.cdc.gov/nchs/products/vsrr/provisional-tables.htm Monthly provisional counts of deaths and infant deaths are provided by state of residence (50 states,...

  3. Bacterial adhesion of porphyromonas gingivalis on provisional fixed prosthetic materials

    Directory of Open Access Journals (Sweden)

    Mustafa Zortuk

    2010-01-01

    Conclusion : The quantity of bacterial adhesion and surface roughness differed among the assessed provisional fixed prosthodontic materials. The light-polymerized provisional material Revotek LC had rougher surface and more bacterial adhesion compared with the others.

  4. Polymorphism and thermodynamic ground state of silver fulminate studied from van der Waals density functional calculations

    Science.gov (United States)

    Yedukondalu, N.; Vaitheeswaran, G.

    2014-06-01

    Silver fulminate (AgCNO) is a primary explosive, which exists in two polymorphic phases, namely, orthorhombic (Cmcm) and trigonal (Rbar{3}) forms at ambient conditions. In the present study, we have investigated the effect of pressure and temperature on relative phase stability of the polymorphs using planewave pseudopotential approaches based on Density Functional Theory (DFT). van der Waals interactions play a significant role in predicting the phase stability and they can be effectively captured by semi-empirical dispersion correction methods in contrast to standard DFT functionals. Based on our total energy calculations using DFT-D2 method, the Cmcm structure is found to be the preferred thermodynamic equilibrium phase under studied pressure and temperature range. Hitherto Cmcm and Rbar{3} phases denoted as α- and β-forms of AgCNO, respectively. Also a pressure induced polymorphic phase transition is seen using DFT functionals and the same was not observed with DFT-D2 method. The equation of state and compressibility of both polymorphic phases were investigated. Electronic structure and optical properties were calculated using full potential linearized augmented plane wave method within the Tran-Blaha modified Becke-Johnson potential. The calculated electronic structure shows that α, β phases are indirect bandgap insulators with a bandgap values of 3.51 and 4.43 eV, respectively. The nature of chemical bonding is analyzed through the charge density plots and partial density of states. Optical anisotropy, electric-dipole transitions, and photo sensitivity to light of the polymorphs are analyzed from the calculated optical spectra. Overall, the present study provides an early indication to experimentalists to avoid the formation of unstable β-form of AgCNO.

  5. Polymorphism and thermodynamic ground state of silver fulminate studied from van der Waals density functional calculations.

    Science.gov (United States)

    Yedukondalu, N; Vaitheeswaran, G

    2014-06-14

    Silver fulminate (AgCNO) is a primary explosive, which exists in two polymorphic phases, namely, orthorhombic (Cmcm) and trigonal (R3) forms at ambient conditions. In the present study, we have investigated the effect of pressure and temperature on relative phase stability of the polymorphs using planewave pseudopotential approaches based on Density Functional Theory (DFT). van der Waals interactions play a significant role in predicting the phase stability and they can be effectively captured by semi-empirical dispersion correction methods in contrast to standard DFT functionals. Based on our total energy calculations using DFT-D2 method, the Cmcm structure is found to be the preferred thermodynamic equilibrium phase under studied pressure and temperature range. Hitherto Cmcm and R3 phases denoted as α- and β-forms of AgCNO, respectively. Also a pressure induced polymorphic phase transition is seen using DFT functionals and the same was not observed with DFT-D2 method. The equation of state and compressibility of both polymorphic phases were investigated. Electronic structure and optical properties were calculated using full potential linearized augmented plane wave method within the Tran-Blaha modified Becke-Johnson potential. The calculated electronic structure shows that α, β phases are indirect bandgap insulators with a bandgap values of 3.51 and 4.43 eV, respectively. The nature of chemical bonding is analyzed through the charge density plots and partial density of states. Optical anisotropy, electric-dipole transitions, and photo sensitivity to light of the polymorphs are analyzed from the calculated optical spectra. Overall, the present study provides an early indication to experimentalists to avoid the formation of unstable β-form of AgCNO.

  6. Generalized provisional seed zones for native plants

    Science.gov (United States)

    Andrew D. Bower; J. Bradley St.Clair; Vicky. Erickson

    2014-01-01

    Deploying well-adapted and ecologically appropriate plant materials is a core component of successful restoration projects. We have developed generalized provisional seed zones that can be applied to any plant species in the United States to help guide seed movement. These seed zones are based on the intersection of high-resolution climatic data for winter minimum...

  7. INTERACTIVE NAME PLACEMENT FOR PROVISIONAL MAPS.

    Science.gov (United States)

    Goldberg, Jeffrey L.; Miller, Thomas C.

    1983-01-01

    Computer generation and placement of map type has been refined into a production mode at Mid-Continent Mapping Center (MCMC) for USGS 1:24,000- and 1:25,000-scale Provisional maps. The map collar program is written in FORTRAN using batch processing that allows the program to work in the background.

  8. VSRR - Quarterly provisional estimates for infant mortality

    Data.gov (United States)

    U.S. Department of Health & Human Services — Provisional estimates of infant mortality (deaths of infants under 1 year per 1,000 live births), neonatal mortality (deaths of infants aged 0-27 days per 1,000 live...

  9. Thermodynamic properties of water sorption of jackfruit (Artocarpus heterophyllus Lam. as a function of moisture content

    Directory of Open Access Journals (Sweden)

    Ana Paula Prette

    2013-03-01

    Full Text Available The Jackfruit tree is one of the most significant trees in tropical home gardens and perhaps the most widespread and useful tree in the important genus Artocarpus. The fruit is susceptible to mechanical and biological damage in the mature state, and some people find the aroma of the fruit objectionable, particularly in confined spaces. The dehydration process could be an alternative for the exploitation of this product, and the relationship between moisture content and water activity provides useful information for its processing and storage. The aim of this study was to determine the thermodynamic properties of the water sorption of jackfruit (Artocarpus heterophyllus Lam. as a function of moisture content. Desorption isotherms of the different parts of the jackfruit (pulp, peduncle, mesocarp, peel, and seed were determined at four different temperatures (313.15, 323.15, 333.15, and 343.15 K in a water activity range of 0.02-0.753 using the static gravimetric method. Theoretical and empirical models were used to model the desorption isotherms. An analytical solution of the Clausius-Clapeyron equation was proposed to calculate the isosteric heat of sorption, the differential entropy, and Gibbs' free energy using the Guggenhein-Anderson-de Boer and Oswin models considering the effect of temperature on the hygroscopic equilibrium.

  10. Structural, elastic, electronic, and thermodynamic properties of MgAgSb investigated by density functional theory

    Science.gov (United States)

    Wang, Jun-Fei; Fu, Xiao-Nan; Zhang, Xiao-Dong; Wang, Jun-Tao; Li, Xiao-Dong; Jiang, Zhen-Yi

    2016-08-01

    The structural, elastic, electronic, and thermodynamic properties of thermoelectric material MgAgSb in γ,β,α phases are studied with first-principles calculations based on density functional theory. The optimized lattice constants accord well with the experimental data. According to the calculated total energy of the three phases, the phase transition order is determined from α to γ phase with cooling, which is in agreement with the experimental result. The physical properties such as elastic constants, bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, and anisotropy factor are also discussed and analyzed, which indicates that the three structures are mechanically stable and each has a ductile feature. The Debye temperature is deduced from the elastic properties. The total density of states (TDOS) and partial density of states (PDOS) of the three phases are investigated. The TDOS results show that the γ phase is most stable with a pseudogap near the Fermi level, and the PDOS analysis indicates that the conduction band of the three phases is composed mostly of Mg-3s, Ag-4d, and Sb-5p. In addition, the changes of the free energy, entropy, specific heat, thermal expansion of γ-MgAgSb with temperature are obtained successfully. The obtained results above are important parameters for further experimental and theoretical tuning of doped MgAgSb as a thermoelectric material at high temperature. Project supported by the National Natural Science Foundation of China (Grant No. 11504088), the Fund from Henan University of Technology, China (Grant Nos. 2014YWQN08 and 2013JCYJ12), the Natural Science Fund from the Henan Provincial Education Department, China (Grant No. 16A140027), the Natural Science Foundation of Shaanxi Province of China (Grant Nos. 2013JQ1018 and 15JK1759), and the Science Foundation of Northwest University of China (Grant No. 14NW23).

  11. Thermodynamic functions of ZrW2O8 from its heat capacity

    Science.gov (United States)

    Ji, FengMin; Dai, XianXi; Stevens, R.; Goates, J. B.

    2012-04-01

    It is interesting to maximize the amount of information we can obtain from one experiment on a single sample. In obtaining all the thermodynamic properties of some materials from their experimental heat capacity data only, we aim to get the temperature- independent energy spectrum. However, all the practical measured energy spectra depend on the temperature of experiments. One promising method to obtain the temperature-independent energy spectrum is to solve the so-called specific heat-phonon spectrum inversion (SPI) problem. Here we show, by developing a new practical solution method of SPI, the phonon spectrum of the negative thermal expansion material ZrW2O8 is obtained. This phonon spectrum is temperature- independent and almost method independent. Hence all the thermodynamic properties of ZrW2O8, such as thermodynamic potential, entropy, Helmholtz free energy, etc. are obtained by heat capacity only.

  12. Rational extended thermodynamics

    CERN Document Server

    Müller, Ingo

    1998-01-01

    Ordinary thermodynamics provides reliable results when the thermodynamic fields are smooth, in the sense that there are no steep gradients and no rapid changes. In fluids and gases this is the domain of the equations of Navier-Stokes and Fourier. Extended thermodynamics becomes relevant for rapidly varying and strongly inhomogeneous processes. Thus the propagation of high­ frequency waves, and the shape of shock waves, and the regression of small-scale fluctuation are governed by extended thermodynamics. The field equations of ordinary thermodynamics are parabolic while extended thermodynamics is governed by hyperbolic systems. The main ingredients of extended thermodynamics are • field equations of balance type, • constitutive quantities depending on the present local state and • entropy as a concave function of the state variables. This set of assumptions leads to first order quasi-linear symmetric hyperbolic systems of field equations; it guarantees the well-posedness of initial value problems and f...

  13. Chairside preparation of provisional restorations.

    Science.gov (United States)

    Moy, Peter K; Parminter, Paul E

    2005-09-01

    Increasing demands are placed on the oral and maxillofacial surgeon to perform early or immediate loading of dental implants due to demands and expectations of the referring doctor and patients. In order to provide the patient with an immediately loaded, functioning implant, the surgeon should consider incorporating the fabrication of the temporary restoration as an additional service for their implant patients. The armamentarium necessary for the oral and maxillofacial surgeon to deliver a temporary restoration will be described. The materials and components needed to provide this service will be listed and a sequence of steps to easily accomplish the fabrication of a temporary crown will be presented. Temporary crowns cemented onto temporary or permanent implant abutments are ideal for the management of gingival contours. Initial soft tissue healing around the contours of the temporary crown, even with minimally invasive techniques, provides many advantages for the patient. There is less likelihood of gingival scarring, which minimizes the incidence of gingival recession and the patient is restored to normal form and function immediately. The fabrication of the temporary prosthesis by the oral and maxillofacial surgeon provides benefits for the surgeon, restorative doctor, as well as, the patient. By working closely with his or her restorative colleagues, the surgeon will be able to provide his or her implant patients with immediate return to form and function intraorally with minimum effort.

  14. Cell Adhesion to Acrylic Custom Provisional Abutment Placed on an Immediate Implant: A Case Report.

    Science.gov (United States)

    Saito, Hanae; Hsia, Ru-Ching; Tarnow, Dennis P; Reynolds, Mark A

    2017-02-01

    This article presents the results of a scanning electron microscope (SEM) analysis of the surface of an acrylic custom provisional abutment following first disconnection from a post-extraction immediate implant placement. An implant was placed immediately after extraction, the site was grafted, and a barrier membrane was adapted for graft containment. A custom acrylic shell was then relined, polished, and steam-cleaned prior to being screwed onto the implant. After 5 months of undisturbed healing, the custom provisional abutment was disconnected for the first time and processed for SEM examination. The surface of the custom acrylic abutment revealed well-spread fibroblast-like cells with filopodia inserting into the porous surface. These observations suggest that the surface topography of the acrylic provisional restoration/ abutment can function as a substratum for cellular adhesion and may serve an important role in supporting peri-implant mucosa at the time of immediate implant placement.

  15. Isentropic calculation for thermodynamic properties of polarized liquid 3He by considering the effect of spin-dependent correlation function

    Science.gov (United States)

    Bordbar, G. H.; Hosseini, S.; Poostforush, A.

    2017-05-01

    Correlations in quantum fluids such as liquid 3He continue to be of high interest to scientists. Based on this prospect, the present work is devoted to study the effects of spin-spin correlation function on the thermodynamic properties of polarized liquid 3He such as pressure, velocity of sound, adiabatic index and adiabatic compressibility along different isentropic paths, using the Lennard-Jones potential and employing the variational approach based on cluster expansion of the energy functional. The inclusion of this correlation improves our previous calculations and leads to good agreements with experimental results.

  16. Solvation thermodynamics

    CERN Document Server

    Ben-Naim, Arieh

    1987-01-01

    This book deals with a subject that has been studied since the beginning of physical chemistry. Despite the thousands of articles and scores of books devoted to solvation thermodynamics, I feel that some fundamen­ tal and well-established concepts underlying the traditional approach to this subject are not satisfactory and need revision. The main reason for this need is that solvation thermodynamics has traditionally been treated in the context of classical (macroscopic) ther­ modynamics alone. However, solvation is inherently a molecular pro­ cess, dependent upon local rather than macroscopic properties of the system. Therefore, the starting point should be based on statistical mechanical methods. For many years it has been believed that certain thermodynamic quantities, such as the standard free energy (or enthalpy or entropy) of solution, may be used as measures of the corresponding functions of solvation of a given solute in a given solvent. I first challenged this notion in a paper published in 1978 b...

  17. Thermodynamic characterization of bio-fuels: Excess functions for binary mixtures containing ETBE and hydrocarbons

    Energy Technology Data Exchange (ETDEWEB)

    Segovia, Jose J.; Villamanan, Rosa M.; Martin, M. Carmen; Chamorro, Cesar R.; Villamanan, Miguel A. [Research Group TERMOCAL (Thermodynamics and Calibration), University of Valladolid, Escuela de Ingenierias Industriales, Paseo del Cauce 59, 47011 Valladolid (Spain)

    2010-02-15

    European energy policy is promoting the use of bio-fuels for transportation. Bioethers and bioalcohols are used as blending agents for enhancing the octane number. They make gasoline work harder, help the engine last longer and reduce air pollution. They also cause changes in the fuel properties. Development of renewable fuels needs both knowledge of new thermodynamic data and improvement of clean energy technologies. In this context, the use of ethanol of vegetable origin in its manufacture process, increases the interest of ETBE or bio-ETBE as an oxygenated additive. A complete study of the behaviour of ETBE + hydrocarbons mixtures is presented. Some experimental data concerning vapor-liquid equilibria and heats of mixing were determined in our laboratory. All the techniques have a high accuracy. The data were reduced by well-known models, such as NRTL and used to model the thermodynamic properties. (author)

  18. Thermodynamic, structural and fluorescent characteristics of DNA hairpins containing functionalized pyrrolo-2'-deoxycytidines.

    Science.gov (United States)

    Jahnz-Wechmann, Zofia; Lisowiec-Wachnicka, Jolanta; Framski, Grzegorz; Kosman, Joanna; Boryski, Jerzy; Pasternak, Anna

    2017-04-01

    Herein, we present comprehensive physicochemical and structural analysis of various DNA hairpins modified with pyrrolo-2'-deoxycytidine (Py-dC) derivatives. The introduction of modified Py-dC in most cases causes minor decrease of hairpin thermodynamic stability. The energetically unfavorable effect is more pronounced when modified residue is present within hairpin loop. Our studies indicate that thermodynamic effects induced by all Py-dC derivatives are net results of increased stacking interactions caused by larger surface of pyrrolo-2'-deoxycytidine aromatic ring and unfavorable effect implied by the presence of additional side chains. The CD spectra of all modified hairpins are similar to unmodified hairpin indicating that the presence of Py-dC derivatives does not disrupt the secondary structure of DNA. Interestingly, the presence of various side chains can increase fluorescent discrimination of paired and unpaired regions of DNA. The fluorescence observed for hairpins modified within loop is significantly quenched when Py-dC derivative is present in the stem region. Copyright © 2017 Elsevier Inc. All rights reserved.

  19. Structure, Thermodynamics, and Folding Pathways for a Tryptophan Zipper as a Function of Local Rigidification.

    Science.gov (United States)

    Joseph, Jerelle A; Whittleston, Chris S; Wales, David J

    2016-12-13

    We investigate how the underlying potential energy landscape for a tryptophan zipper changes as indole rings, peptide bonds, termini, and trigonal planar centers are systematically grouped into local rigid bodies. The local rigid body framework results in a substantial computational speedup by effectively reducing the total number of degrees of freedom. Benchmarks are presented for the thermodynamics and folding mechanism. In general, the melting transition, as well as the precise sequence of folding events, is accurately reproduced with conservative local rigidification. However, aggressive rigidification leads to increased topological frustration and a concomitant slowing down of the global kinetics. Our results suggest that an optimal choice of local rigidification, and perhaps a hierarchical approach, could be very useful for investigating complex pathways in biomolecules.

  20. Finite Temperature Green's Function Approach for Excited State and Thermodynamic Properties of Cool to Warm Dense Matter.

    Science.gov (United States)

    Kas, J J; Rehr, J J

    2017-10-27

    We present a finite-temperature extension of the retarded cumulant Green's function for calculations of exited-state, correlation, and thermodynamic properties of electronic systems. The method incorporates a cumulant to leading order in the screened Coulomb interaction W, and improves on the GW approximation of many-body perturbation theory. Results for the homogeneous electron gas are presented for a wide range of densities and temperatures, from cool to warm dense matter regimes, which reveal several hitherto unexpected properties. For example, correlation effects remain strong at high T while the exchange-correlation energy becomes small; also the spectral function broadens and damping increases with temperature, blurring the usual quasiparticle picture. These effects are evident, e.g., in Compton scattering which exhibits many-body corrections that persist at normal densities and intermediate T. The approach also yields exchange-correlation energies and potentials in good agreement with existing methods.

  1. Predicting Thermodynamic Behaviors of Non-Protein Amino Acids as a Function of Temperature and pH

    Science.gov (United States)

    Kitadai, Norio

    2016-03-01

    Why does life use α-amino acids exclusively as building blocks of proteins? To address that fundamental question from an energetic perspective, this study estimated the standard molal thermodynamic data for three non-α-amino acids (β-alanine, γ-aminobutyric acid, and ɛ-aminocaproic acid) and α-amino- n-butyric acid in their zwitterionic, negative, and positive ionization states based on the corresponding experimental measurements reported in the literature. Temperature dependences of their heat capacities were described based on the revised Helgeson-Kirkham-Flowers (HKF) equations of state. The obtained dataset was then used to calculate the standard molal Gibbs energies ( ∆G o) of the non-α-amino acids as a function of temperature and pH. Comparison of their ∆G o values with those of α-amino acids having the same molecular formula showed that the non-α-amino acids have similar ∆G o values to the corresponding α-amino acids in physiologically relevant conditions (neutral pH, <100 °C). In acidic and alkaline pH, the non-α-amino acids are thermodynamically more stable than the corresponding α-ones over a broad temperature range. These results suggest that the energetic cost of synthesis is not an important selection pressure to incorporate α-amino acids into biological systems.

  2. 2012 Provisional classification criteria for polymyalgia rheumatica

    DEFF Research Database (Denmark)

    Dasgupta, Bhaskar; Cimmino, Marco A; Kremers, Hilal Maradit

    2012-01-01

    % and specificity to 81%. According to these provisional classification criteria, patients ≥50 years old presenting with bilateral shoulder pain, not better explained by an alternative pathology, can be classified as having PMR in the presence of morning stiffness >45 minutes, elevated C-reactive protein and......The objective of this study was to develop European League Against Rheumatism/American College of Rheumatology classification criteria for polymyalgia rheumatica (PMR). Candidate criteria were evaluated in a 6-month prospective cohort study of 125 patients with new-onset PMR and 169 non......-PMR comparison subjects with conditions mimicking PMR. A scoring algorithm was developed based on morning stiffness >45 minutes (2 points), hip pain/limited range of motion (1 point), absence of rheumatoid factor and/or anti-citrullinated protein antibody (2 points), and absence of peripheral joint pain (1 point...

  3. Isotherms and thermodynamics for the sorption of heavy metal ions onto functionalized sporopollenin

    Energy Technology Data Exchange (ETDEWEB)

    Gubbuk, Ilkay Hilal, E-mail: ihilalg@gmail.com [Selcuk University, Department of Chemistry, Campus, 42031 Konya (Turkey)

    2011-02-15

    In this study, sporopollenin of Lycopodium clavatum spores was used for the sorption experiment. Glutaraldehyde (GA) immobilized sporopollenin (Sp), is employed as a sorbent in sorption of selected heavy metal ions. The sorbent prepared by sequential treatment of sporopollenin by silanazing compound and glutaraldehyde is suggested for sorption of Cu(II), Zn(II) and Co(II) from aqueous solutions. Experimental conditions for effective sorption of heavy metal ions were optimized with respect to different experimental parameters using batch method in detail. Optimum pH range of Cu(II) has occurred at pH {>=} 5.5 and Zn(II), Co(II) at pH {>=} 5.0, for the batch method. All of the metal ions can be desorbed with 10 cm{sup 3} of 0.5 mol dm{sup -3} of ethylenediaminetetraacetic acid (EDTA) solution. Langmuir, Freundlich and Dubinin-Radushkevich (D-R) isotherm equations were applied to the experimental data. Thermodynamic parameters such as free energy ({Delta}G{sup o}), entropy ({Delta}S{sup o}) and enthalpy ({Delta}H{sup o}) were also calculated from the sorption results used to explain the mechanism of the sorption. The results indicated that this sorbent is successfully employed in the separation of trace Cu(II), Zn(II) and Co(II) from the aqueous solutions.

  4. Structural, electronic, and thermodynamic properties of curium dioxide: Density functional theory calculations

    Science.gov (United States)

    Hou, Ling; Li, Wei-Dong; Wang, Fangwei; Eriksson, Olle; Wang, Bao-Tian

    2017-12-01

    We present a systematic investigation of the structural, magnetic, electronic, mechanical, and thermodynamic properties of CmO2 with the local density approximation (LDA)+U and the generalized gradient approximation (GGA)+U approaches. The strong Coulomb repulsion and the spin-orbit coupling (SOC) effects on the lattice structures, electronic density of states, and band gaps are carefully studied, and compared with other A O2 (A =U , Np, Pu, and Am). The ferromagnetic configuration with half-metallic character is predicted to be energetically stable while a charge-transfer semiconductor is predicted for the antiferromagnetic configuration. The elastic constants and phonon spectra show that the fluorite structure is mechanically and dynamically stable. Based on the first-principles phonon density of states, the lattice vibrational energy is calculated using the quasiharmonic approximation. Then, the Gibbs free energy, thermal expansion coefficient, specific heat, and entropy are obtained and compared with experimental data. The mode Grüneisen parameters are presented to analyze the anharmonic properties. The Slack relation is applied to obtain the lattice thermal conductivity in temperature range of 300-1600 K. The phonon group velocities are also calculated to investigate the heat transfer. For all these properties, if available, we compare the results of CmO2 with other A O2 .

  5. Density Functional Study of the Carbon Dependence of the Structural, Mechanic, Thermodynamic, and Dynamic Properties of SiC Alloys

    Science.gov (United States)

    Langueur, H.; Kassali, K.

    2017-03-01

    Using a density functional scheme, for the first time the carbon dependence on the structural, dynamic, thermodynamic, and dynamic properties of Si_{1-x}Cx alloys (x=0.0 to 1.0 in steps of 0.125) has been investigated. The structural properties of these materials, in particular, the composition dependence of the lattice parameter and bulk modulus, are in excellent agreement with experimental data and follow a quadratic law in ( x). A nonlinear relationship is found between the elastic constants C_{11}, C_{12}, and C_{44} and the carbon concentration ( x). The behavior of the acoustical and optical phonon frequencies at high-symmetry points Γ, X, and L is predicted. Through the quasi-harmonic Debye model, in which the photonic effects are taken into account, the Debye temperature, the heat capacity, the Helmholtz free energy, the internal energy, and the entropy are determined for the Si_{1-x}C_{x } compounds.

  6. Thermodynamic and kinetic properties of hydrogen defect pairs in SrTiO3 from density functional theory

    DEFF Research Database (Denmark)

    Bork, Nicolai Christian; Bonanos, Nikolaos; Rossmeisl, Jan

    2011-01-01

    A density functional theory investigation of the thermodynamic and kinetic properties of hydrogen–hydrogen defect interactions in the cubic SrTiO3 perovskite is presented. We find a net attraction between two hydrogen atoms with an optimal separation of ∼2.3 Å. The energy gain is ca. 0.33 e...... agreement with the proposed properties of the double hydrogen defect.......V compared to two non-interacting H defects. The main cause of the net attractive potential is elastic defect interactions through lattice deformation. Two possible diffusion paths for the hydrogen defect pair are investigated and are both determined to be faster than the corresponding diffusion path...

  7. Molecular determinants for the thermodynamic and functional divergence of uniporter GLUT1 and proton symporter XylE.

    Science.gov (United States)

    Ke, Meng; Yuan, Yafei; Jiang, Xin; Yan, Nieng; Gong, Haipeng

    2017-06-01

    GLUT1 facilitates the down-gradient translocation of D-glucose across cell membrane in mammals. XylE, an Escherichia coli homolog of GLUT1, utilizes proton gradient as an energy source to drive uphill D-xylose transport. Previous studies of XylE and GLUT1 suggest that the variation between an acidic residue (Asp27 in XylE) and a neutral one (Asn29 in GLUT1) is a key element for their mechanistic divergence. In this work, we combined computational and biochemical approaches to investigate the mechanism of proton coupling by XylE and the functional divergence between GLUT1 and XylE. Using molecular dynamics simulations, we evaluated the free energy profiles of the transition between inward- and outward-facing conformations for the apo proteins. Our results revealed the correlation between the protonation state and conformational preference in XylE, which is supported by the crystal structures. In addition, our simulations suggested a thermodynamic difference between XylE and GLUT1 that cannot be explained by the single residue variation at the protonation site. To understand the molecular basis, we applied Bayesian network models to analyze the alteration in the architecture of the hydrogen bond networks during conformational transition. The models and subsequent experimental validation suggest that multiple residue substitutions are required to produce the thermodynamic and functional distinction between XylE and GLUT1. Despite the lack of simulation studies with substrates, these computational and biochemical characterizations provide unprecedented insight into the mechanistic difference between proton symporters and uniporters.

  8. Extended thermodynamics

    CERN Document Server

    Müller, Ingo

    1993-01-01

    Physicists firmly believe that the differential equations of nature should be hyperbolic so as to exclude action at a distance; yet the equations of irreversible thermodynamics - those of Navier-Stokes and Fourier - are parabolic. This incompatibility between the expectation of physicists and the classical laws of thermodynamics has prompted the formulation of extended thermodynamics. After describing the motifs and early evolution of this new branch of irreversible thermodynamics, the authors apply the theory to mon-atomic gases, mixtures of gases, relativistic gases, and "gases" of phonons and photons. The discussion brings into perspective the various phenomena called second sound, such as heat propagation, propagation of shear stress and concentration, and the second sound in liquid helium. The formal mathematical structure of extended thermodynamics is exposed and the theory is shown to be fully compatible with the kinetic theory of gases. The study closes with the testing of extended thermodynamics thro...

  9. Simplified thermodynamic functions for vapor-liquid phase separation and fountain effect pumps

    Science.gov (United States)

    Yuan, S. W. K.; Hepler, W. A.; Frederking, T. H. K.

    1984-01-01

    He-4 fluid handling devices near 2 K require novel components for non-Newtonian fluid transport in He II. Related sizing of devices has to be based on appropriate thermophysical property functions. The present paper presents simplified equilibrium state functions for porous media components which serve as vapor-liquid phase separators and fountain effect pumps.

  10. VSRR - Quarterly provisional estimates for selected birth indicators

    Data.gov (United States)

    U.S. Department of Health & Human Services — Provisional estimates of selected reproductive indicators. Estimates are presented for: general fertility rates, age-specific birth rates, total and low risk...

  11. VSRR - Quarterly provisional estimates for selected indicators of mortality

    Data.gov (United States)

    U.S. Department of Health & Human Services — Provisional estimates of death rates. Estimates are presented for each of the 15 leading causes of death plus estimates for deaths attributed to drug overdose, falls...

  12. General thermodynamics

    CERN Document Server

    Olander, Donald

    2007-01-01

    The book’s methodology is unified, concise, and multidisciplinary, allowing students to understand how the principles of thermodynamics apply to all technical fields that touch upon this most fundamental of scientific theories. It also offers a rigorous approach to the quantitative aspects of thermodynamics, accompanied by clear explanations to help students transition smoothly from the physical concepts to their mathematical representations

  13. Accurate partition function for acetylene, 12C2H2, and related thermodynamical quantities.

    Science.gov (United States)

    Amyay, B; Fayt, A; Herman, M

    2011-12-21

    The internal partition function (Q(int)) of ethyne (acetylene), (12)C(2)H(2), is calculated by explicit summation of the contribution of all individual vibration-rotation energy levels up to 15,000 cm(-1). The corresponding energies are predicted from a global model and constants reproducing within 3σ all 18,415 published vibration-rotation lines in the literature involving vibrational states up to 8900 cm(-1), as produced by Amyay et al. [J. Mol. Spectrosc. 267, 80 (2011)]. Values of Q(int), with distinct calculations for para and ortho species are provided from 1 to 2000 K, in step of 1 K. The total internal partition function at 298.15 K is 104.224387(47) or 416.89755(19), with the nuclear degeneracy spin factors taken as 1/4:3/4 (astronomer convention) or 1:3 (atmospheric convention), respectively, for para:ortho species. The Helmholtz function, Gibbs enthalpy function, entropy, and specific heat at constant pressure are also calculated over the same temperature range. Accuracies as well as the missing contribution of the vinylidene isomer of acetylene in the calculations are discussed.

  14. Conserved intergenic sequences revealed by CTAG-profiling in Salmonella: thermodynamic modeling for function prediction

    Science.gov (United States)

    Tang, Le; Zhu, Songling; Mastriani, Emilio; Fang, Xin; Zhou, Yu-Jie; Li, Yong-Guo; Johnston, Randal N.; Guo, Zheng; Liu, Gui-Rong; Liu, Shu-Lin

    2017-03-01

    Highly conserved short sequences help identify functional genomic regions and facilitate genomic annotation. We used Salmonella as the model to search the genome for evolutionarily conserved regions and focused on the tetranucleotide sequence CTAG for its potentially important functions. In Salmonella, CTAG is highly conserved across the lineages and large numbers of CTAG-containing short sequences fall in intergenic regions, strongly indicating their biological importance. Computer modeling demonstrated stable stem-loop structures in some of the CTAG-containing intergenic regions, and substitution of a nucleotide of the CTAG sequence would radically rearrange the free energy and disrupt the structure. The postulated degeneration of CTAG takes distinct patterns among Salmonella lineages and provides novel information about genomic divergence and evolution of these bacterial pathogens. Comparison of the vertically and horizontally transmitted genomic segments showed different CTAG distribution landscapes, with the genome amelioration process to remove CTAG taking place inward from both terminals of the horizontally acquired segment.

  15. Polymorphism and thermodynamic ground state of Silver fulminate studied from van der Waals density functional calculations

    OpenAIRE

    Yedukondalu, N.; Vaitheeswaran, G.

    2014-01-01

    Silver fulminate (AgCNO) is a primary explosive, which exists in two polymorphic phases namely orthorhombic (\\emph{Cmcm}) and trigonal (\\emph{R$\\bar{3}$}) forms at ambient conditions. In the present study, we have investigated the effect of pressure and temperature on relative phase stability of the polymorphs using planewave pseudopotential approaches based on Density Functional Theory (DFT). van der Waals interactions play a significant role in predicting the phase stability and they can be...

  16. Electrochemical thermodynamic measurement system

    Science.gov (United States)

    Reynier, Yvan [Meylan, FR; Yazami, Rachid [Los Angeles, CA; Fultz, Brent T [Pasadena, CA

    2009-09-29

    The present invention provides systems and methods for accurately characterizing thermodynamic and materials properties of electrodes and electrochemical energy storage and conversion systems. Systems and methods of the present invention are configured for simultaneously collecting a suite of measurements characterizing a plurality of interconnected electrochemical and thermodynamic parameters relating to the electrode reaction state of advancement, voltage and temperature. Enhanced sensitivity provided by the present methods and systems combined with measurement conditions that reflect thermodynamically stabilized electrode conditions allow very accurate measurement of thermodynamic parameters, including state functions such as the Gibbs free energy, enthalpy and entropy of electrode/electrochemical cell reactions, that enable prediction of important performance attributes of electrode materials and electrochemical systems, such as the energy, power density, current rate and the cycle life of an electrochemical cell.

  17. Thermodynamic properties of zeolites: low-temperature heat capacities and thermodynamic functions for phillipsite and clinoptilolite. Estimates of the thermochemical properties of zeolitic water at low temperature.

    Science.gov (United States)

    Hemingway, B.S.; Robie, R.A.

    1984-01-01

    Measured heat capacities between 15 and 305 K and calculated heat capacities, entropies, enthalpy functions and Gibbs energy functions are reported and analysed for phillipsite and clinoptilolite. - J.A.Z.

  18. Conformal partition functions of critical percolation from D 3 thermodynamic Bethe Ansatz equations

    Science.gov (United States)

    Morin-Duchesne, Alexi; Klümper, Andreas; Pearce, Paul A.

    2017-08-01

    Using the planar Temperley-Lieb algebra, critical bond percolation on the square lattice can be reformulated as a loop model. In this form, it is incorporated as {{ L}}{{ M}}(2, 3) in the Yang-Baxter integrable family of logarithmic minimal models {{ L}}{{ M}}( p, p\\prime) . We consider this model of percolation in the presence of boundaries and with periodic boundary conditions. Inspired by Kuniba, Sakai and Suzuki, we rewrite the recently obtained infinite Y-system of functional equations. In this way, we obtain nonlinear integral equations in the form of a closed finite set of TBA equations described by a D 3 Dynkin diagram. Following the methods of Klümper and Pearce, we solve the TBA equations for the conformal finite-size corrections. For the ground states of the standard modules on the strip, these agree with the known central charge c  =  0 and conformal weights Δ1, s for \\renewcommand≥≥slant} s\\in {{ Z}≥slant 1} with Δr, s=\\big((3r-2s){\\hspace{0pt}}^2-1\\big)/24 . For the periodic case, the finite-size corrections agree with the conformal weights Δ0, s , Δ1, s with \\renewcommand{≥{≥slant} s\\in\\frac{1}{2}{{ Z}≥slant 0} . These are obtained analytically using Rogers dilogarithm identities. We incorporate all finite excitations by formulating empirical selection rules for the patterns of zeros of all the eigenvalues of the standard modules. We thus obtain the conformal partition functions on the cylinder and the modular invariant partition function (MIPF) on the torus. By applying q-binomial and q-Narayana identities, it is shown that our refined finitized characters on the strip agree with those of Pearce, Rasmussen and Zuber. For percolation on the torus, the MIPF is a non-diagonal sesquilinear form in affine u(1) characters given by the u(1) partition function Z2, 3(q)=Z2, 3{Circ}(q) . The u(1) operator content is {{ N}}Δ, \\barΔ=1 for Δ=\\barΔ=-\\frac{1}{24}, \\frac{35}{24} and {{ N}}Δ, \\barΔ=2 for

  19. Atmospheric thermodynamics

    CERN Document Server

    Iribarne, J V

    1973-01-01

    The thermodynamics of the atmosphere is the subject of several chapters in most textbooks on dynamic meteorology, but there is no work in English to give the subject a specific and more extensive treatment. In writing the present textbook, we have tried to fill this rather remarkable gap in the literature related to atmospheric sciences. Our aim has been to provide students of meteorology with a book that can playa role similar to the textbooks on chemical thermodynamics for the chemists. This implies a previous knowledge of general thermodynamics, such as students acquire in general physics courses; therefore, although the basic principles are reviewed (in the first four chapters), they are only briefly discussed, and emphasis is laid on those topics that will be useful in later chapters, through their application to atmospheric problems. No attempt has been made to introduce the thermodynamics of irreversible processes; on the other hand, consideration of heterogeneous and open homogeneous systems permits a...

  20. Green thermodynamics

    Energy Technology Data Exchange (ETDEWEB)

    Cengel, Y.A. [Nevada Univ., Reno, NV (United States). Dept. of Mechanical Engineering

    2006-07-01

    Green components of thermodynamics were identified and general aspects of green practices associated with thermodynamics were assessed. Energy uses associated with fossil fuels were reviewed. Green energy sources such as solar, wind, geothermal and hydropower were discussed, as well as biomass plantations. Ethanol production practices were reviewed. Conservation practices in the United States were outlined. Energy efficiency and exergy analyses were discussed. Energy intensity measurements and insulation products for houses were also reviewed. Five case studies were presented to illustrate aspects of green thermodynamics: (1) light in a classroom; (2) fuel saved by low-resistance tires; and (3) savings with high-efficiency motors; (4) renewable energy; and (5) replacing a valve with a turbine at a cryogenic manufacturing facility. It was concluded that the main principles of green thermodynamics are to ensure that all material and energy inputs minimize the depletion of energy resources; prevent waste; and improve or innovate technologies that achieve sustainability. 17 refs., 2 tabs., 9 figs.

  1. A novel method to harvest Chlorella sp. via low cost bioflocculant: Influence of temperature with kinetic and thermodynamic functions.

    Science.gov (United States)

    Kothari, Richa; Pathak, Vinayak V; Pandey, Arya; Ahmad, Shamshad; Srivastava, Chandni; Tyagi, V V

    2017-02-01

    In this study, harvesting efficiency (HE) of bioflocculant (egg shell) was observed with variation in flocculent concentrations (0-100mgL-1), temperature (30°C, 35°C 40°C, 45°C and 50°C) and variable contact time (0-50min). It was found maximum (≈95.6%) with 100mgL-1 bioflocculant concentration whereas influence of temperature was also observed with optimized concentration of bioflocculant (100mgL-1) at 40°C (≈98.1%) and 50°C (≈99.3%), in 30min of contact time. Significant changes in algal cell structures were also analyzed after exposure to various temperatures with microscopy, SEM (Scanning electron microscopy) and EDS (Energy dispersive X-ray spectroscopy) images with and without bioflocculant. The experimental data was found to be a good fit with pseudo-second order kinetic model. The thermodynamic functions such as ΔG (Gibbs free energy), ΔH (enthalpy), ΔS (entropy) were also determined. The negative value of ΔG and positive value of ΔH and ΔS shows the spontaneous and endothermic nature of flocculation process. Copyright © 2016 Elsevier Ltd. All rights reserved.

  2. Mean-field approximation for thermodynamic and spectral functions of correlated electrons: Strong coupling and arbitrary band filling

    Science.gov (United States)

    Janiš, Václav; Pokorný, Vladislav; Kauch, Anna

    2017-04-01

    We present a construction of a mean-field theory for thermodynamic and spectral properties of correlated electrons reliable in the strong-coupling limit. We introduce an effective interaction determined self-consistently from the reduced parquet equations. It is a static local approximation of the two-particle irreducible vertex, the kernel of a potentially singular Bethe-Salpeter equation. The effective interaction enters the Ward identity from which a thermodynamic self-energy, renormalizing the one-electron propagators, is determined. The dynamical Schwinger-Dyson equation with the thermodynamic propagators is then used to calculate the spectral properties. The thermodynamic and spectral properties of correlated electrons are in this way determined on the same footing and in a consistent manner. Such a mean-field approximation is analytically controllable and free of unphysical behavior and spurious phase transitions. We apply the construction to the asymmetric Anderson impurity and the Hubbard models in the strong-coupling regime.

  3. The thermodynamic cube: A mnemonic and learning device for students of classical thermodynamics

    Science.gov (United States)

    Pate, Stephen F.

    1999-12-01

    The "thermodynamic cube," a mnemonic device for learning and recalling thermodynamic relations, is introduced. The cube is an extension of the familiar "thermodynamic square" seen in many textbooks. The cube reproduces the functions of the usual thermodynamic squares and incorporates the Euler relations which are not as well known.

  4. Concise chemical thermodynamics

    CERN Document Server

    Peters, APH

    2010-01-01

    EnergyThe Realm of ThermodynamicsEnergy BookkeepingNature's Driving ForcesSetting the Scene: Basic IdeasSystem and SurroundingsFunctions of StateMechanical Work and Expanding GasesThe Absolute Temperature Scale Forms of Energy and Their Interconversion Forms of Renewable Energy Solar Energy Wind Energy Hydroelectric Power Geothermal Energy Biomass Energy References ProblemsThe First Law of Thermodynamics Statement of the First Law Reversible Expansion of an Ideal GasConstant-Volume ProcessesConstant-Pressure ProcessesA New Function: EnthalpyRelationship between ?H and ?UUses and Conventions of

  5. Technology and the use of acrylics for provisional dentine protection.

    Science.gov (United States)

    Kapusevska, Biljana; Dereban, Nikola; Popovska, Mirjana; Nikolovska, Julijana; Radojkova Nikolovska, Vеrа; Zabokova Bilbilova, Efka; Mijoska, Aneta

    2013-01-01

    Acrylics are compounds polymerized from monomers of acrylic, metacrylic acid or acrylonitrates. The purpose of this paper is to present the technology and use of acrylics for provisional dentine protection in the practice of dental prosthodontics. For this reason, we followed 120 clinical cases from the everyday clinical practice, divided into 4 groups of 30 patients who needed prosthetic reconstruction. The first group included cases in which we applied celluloid crowns for dentine protection, for the second group we used acrylic teeth from a set of teeth for complete dentures; in the third and fourth groups the fabrication was done with the system of an impression matrix and the acrylic resin block technique respectively. In all the examined patients, the gingival index by Silness and Loe and the vitality of the dental pulp were verified clinically, after preparation and 8 days from the placement of the provisional crown. The value for dental sensitivity measured after preparation was 2.59, and 8 days after the placement of the provisional crown it bwas 3.1. From these results we can conclude that after the 8th day from the placement of the provisional crown, there was an adaptation period, characterized by a decrease in the painful sensations. The value of the Silness and Loe gingival index measured after the preparation was 1.34, and 8 days from the placement of the provisional crown was 0.94. The results inclined us to the fact that the provisional acrylic crowns facilitated the reparation of the periodontal tissue.

  6. Stochastic thermodynamics

    Science.gov (United States)

    Eichhorn, Ralf; Aurell, Erik

    2014-04-01

    'Stochastic thermodynamics as a conceptual framework combines the stochastic energetics approach introduced a decade ago by Sekimoto [1] with the idea that entropy can consistently be assigned to a single fluctuating trajectory [2]'. This quote, taken from Udo Seifert's [3] 2008 review, nicely summarizes the basic ideas behind stochastic thermodynamics: for small systems, driven by external forces and in contact with a heat bath at a well-defined temperature, stochastic energetics [4] defines the exchanged work and heat along a single fluctuating trajectory and connects them to changes in the internal (system) energy by an energy balance analogous to the first law of thermodynamics. Additionally, providing a consistent definition of trajectory-wise entropy production gives rise to second-law-like relations and forms the basis for a 'stochastic thermodynamics' along individual fluctuating trajectories. In order to construct meaningful concepts of work, heat and entropy production for single trajectories, their definitions are based on the stochastic equations of motion modeling the physical system of interest. Because of this, they are valid even for systems that are prevented from equilibrating with the thermal environment by external driving forces (or other sources of non-equilibrium). In that way, the central notions of equilibrium thermodynamics, such as heat, work and entropy, are consistently extended to the non-equilibrium realm. In the (non-equilibrium) ensemble, the trajectory-wise quantities acquire distributions. General statements derived within stochastic thermodynamics typically refer to properties of these distributions, and are valid in the non-equilibrium regime even beyond the linear response. The extension of statistical mechanics and of exact thermodynamic statements to the non-equilibrium realm has been discussed from the early days of statistical mechanics more than 100 years ago. This debate culminated in the development of linear response

  7. Modern thermodynamics

    CERN Document Server

    Ben-Naim, Arieh

    2017-01-01

    This textbook introduces thermodynamics with a modern approach, starting from four fundamental physical facts (the atomic nature of matter, the indistinguishability of atoms and molecules of the same species, the uncertainty principle, and the existence of equilibrium states) and analyzing the behavior of complex systems with the tools of information theory, in particular with Shannon's measure of information (or SMI), which can be defined on any probability distribution. SMI is defined and its properties and time evolution are illustrated, and it is shown that the entropy is a particular type of SMI, i.e. the SMI related to the phase-space distribution for a macroscopic system at equilibrium. The connection to SMI allows the reader to understand what entropy is and why isolated systems follow the Second Law of Thermodynamics. The Second Llaw is also formulated for other systems, not thermally isolated and even open with respect to the transfer of particles. All the fundamental aspects of thermodynamics are d...

  8. La ejecución provisional de las sentencias

    OpenAIRE

    Silva Álvarez,Óscar

    2008-01-01

    Dentro de la corriente reformista del proceso civil en Chile, un lugar importante debería estar ocupado por la figura de la ejecución provisional de las sentencias judiciales, como una manifestación del derecho a la tutela judicial efectiva y un instrumento para el acortamiento de los tiempos en el proceso. El presente artículo contiene un examen teórico a la figura de la ejecución provisional, y establece las reglas técnicas de su configuración legal. También analiza los aislados casos de ta...

  9. Thermodynamic aspects of energy conservation

    NARCIS (Netherlands)

    Gool, W. van

    1980-01-01

    Thermodynamics deals with processes in a time independent approach. Industrial productions and many other activities are bound to perform a certain production per unit of time. It will be demonstrated that the stationary process model is a useful tool in relating thermodynamic functions to the

  10. Occlusal wear of provisional implant-supported restorations

    NARCIS (Netherlands)

    Santing, Hendrik J.; Kleverlaan, Cornelis J.; Werner, Arie; Feilzer, Albert J.; Raghoebar, Gerry M.; Meijer, Henny J. A.

    BACKGROUND: Implant-supported provisional restorations should be resistant to occlusal wear. PURPOSE: The purpose of this laboratory study was to evaluate three-body wear of three indirect laboratory composite resins, five chair side bis-acryl resin-based materials, and two chair side

  11. Evaluation of Vertical Marginal Adaptation of Provisional Crowns by ...

    African Journals Online (AJOL)

    2018-01-30

    Jan 30, 2018 ... Department of Prosthetic Dental Sciences, College of Dentistry,. King Saud University, Riyadh, Kingdom of Saudi Arabia. E‑mail: malrifaiy@hotmail.com. How to cite this article: Al Rifaiy MQ. Evaluation of vertical marginal adaptation of provisional crowns by digital microscope. Niger J Clin Pract. 2017 ...

  12. Effect of provisional cements on shear bond strength of porcelain laminate veneers.

    Science.gov (United States)

    Altintas, Subutay Han; Tak, Onjen; Secilmis, Asli; Usumez, Aslihan

    2011-08-01

    The purpose of this study was to evaluate the effect of three provisional cements and two cleaning techniques on the final bond strength of porcelain laminate veneers. The occlusal third of the crowns of forty molar teeth were sectioned and embedded in autopolymerizing acrylic resin. Dentin surfaces were polished and specimens were randomly divided into four groups (n=10). Provisional restorations were fabricated and two provisional restorations were cemented onto each tooth. Restorations were fixed with one of three different provisional cements: eugenol-free provisional cement (Cavex), calcium hydroxide (Dycal), and light-cured provisional cement (Tempond Clear). Provisional restorations were removed with either a dental explorer and air-water spray, or a cleaning bur (Opticlean). In the control group, provisional restorations were not used on the surfaces of specimens. IPS Empress 2 ceramic discs were luted with a dual-cured resin cement (Panavia F). Shear bond strength was measured using a universal testing machine. Data were statistically analyzed by ANOVA, Tukey's HSD and Dunnett tests. Surfaces were examined by scanning electronic microscopy. Significant differences were found between the control group and both the light-cured provisional cement groups and the eugenol-free provisional cement-cleaning bur group (Pprovisional cement showed the lowest bond strength values. Selection of the provisional cement is an important factor in the ultimate bond strength of the final restoration. Calcium hydroxide provisional cement and cleaning with a dental explorer are advisable.

  13. Ab initio calculation of thermodynamic functions for crystals; Calcul des fonctions thermodynamiques du zircon, de la fluorapatite et de l'iodoapatite

    Energy Technology Data Exchange (ETDEWEB)

    Fleche, J.L. [CEA Saclay, Dept. des Procedes d' Enrichissement (DCC/DPE/SPCP), 91 - Gif-sur-Yvette (France)

    2000-07-01

    The knowledge of thermodynamic functions is essential to investigate crystal stability and chemical reactivity. These functions are not always experimentally known, as for some crystalline host phases for radioactive waste. Fortunately, it is possible to calculate them. Although possible, the full ab initio calculation is not realistic because the calculation time rapidly becomes too long. These functions are obtained using an analytical model containing physical quantities determined by ab initio calculations. This enabled us to estimate the main thermodynamic functions of zircon ZrSiO{sub 4}, fluor-apatite Ca{sub 10}(PO{sub 4}){sub 6}F{sub 2} and stoichiometric iodo-apatite Pb{sub 10}(VO{sub 4}){sub 6}I{sub 2} from the variation of cohesive energy with volume and the harmonic vibration frequencies at the center of the first Brillouin zone for the unit cell corresponding to maximum cohesive energy. These ab initio quantities are calculated with the DMOL{sup 3} code that solves the electronic Schroedinger equation using the electronic density functional theory (DFT) in local density approximation, corrected (NLDA) or not (LDA) with its gradient. To limit calculation time, we made additional approximations: - acoustic and optical vibrations beyond the first Brillouin zone center are described by the Debye and Einstein models respectively; - to allow thermal expansion of the crystal we used the quasi-harmonic approximation which assumes that frequency variations are proportional to volume variations. The proportionality coefficients known as Gruneisen coefficients are derived in this study, with specific approximations; - we used the spherical cellular approximation and considered the crystal as isotropic. The thermodynamic functions calculated with this model are the following measurable quantities : enthalpy and free enthalpy, heat capacity at constant pressure, bulk modulus and thermal expansion coefficient. For zircon and fluor-apatite, for which the main

  14. Thermodynamic properties of cryogenic fluids

    CERN Document Server

    Leachman, Jacob; Lemmon, Eric; Penoncello, Steven

    2017-01-01

    This update to a classic reference text provides practising engineers and scientists with accurate thermophysical property data for cryogenic fluids. The equations for fifteen important cryogenic fluids are presented in a basic format, accompanied by pressure-enthalpy and temperature-entropy charts and tables of thermodynamic properties. It begins with a chapter introducing the thermodynamic relations and functional forms for equations of state, and goes on to describe the requirements for thermodynamic property formulations, needed for the complete definition of the thermodynamic properties of a fluid. The core of the book comprises extensive data tables and charts for the most commonly-encountered cryogenic fluids. This new edition sees significant updates to the data presented for air, argon, carbon monoxide, deuterium, ethane, helium, hydrogen, krypton, nitrogen and xenon. The book supports and complements NIST’s REFPROP - an interactive database and tool for the calculation of thermodynamic propertie...

  15. Bacterial leakage of provisional restorative materials used in endodontics.

    Science.gov (United States)

    Hartwell, Gary R; Loucks, Carina A; Reavley, Brenton A

    2010-04-01

    To test the bacterial sealing ability of commonly used provisional endodontic restorative materials. This study investigated Cavit (3M ESPE), Ketac (3M ESPE), DuoTemp (Coltane/Whaledent), and a combination technique using Ketac and Cavit. One hundred molars were randomly selected and then mounted in an apparatus that isolated the crown portion of the tooth. Provisional restorative materials were placed in an open access following manufacturer guidelines. Streptococcus mutans was applied to the samples, and results were tabulated over the course of 4 weeks. Cavit and DuoTemp performed the best, and Ketac performed the worst. After 14 days, however, all materials leaked in over half of the samples. No material can be recommended as superior in providing a reliable seal after 14 days.

  16. Provisional Crown Dislodgement during Scuba Diving: A Case of Barotrauma

    OpenAIRE

    Meenal Nitin Gulve; Nitin Dilip Gulve

    2013-01-01

    Changes in ambient pressure, for example, during flying, diving, or hyperbaric oxygen therapy, can lead to barotrauma. Although it may seem that this issue was neglected in dental education and research in recent decades, familiarity with and understanding of these facts may be of importance for dental practitioners. We report the case of a patient who experienced barotrauma involving dislodgement of a provisional crown during scuba diving. Patients who are exposed to pressure changes as a pa...

  17. Immediately Loaded Intraorally Welded Complete-Arch Maxillary Provisional Prosthesis.

    Science.gov (United States)

    Albiero, Alberto Maria; Benato, Renato; Fincato, Andrea

    2015-01-01

    Guided implant surgery is not completely accurate when using computer-designed stereolithographic surgical guides. Complications are frequently reported when combining computer-guided flapless surgery with an immediately loaded prefabricated prosthesis. Achieving passive fit of a prefabricated prosthesis on the inserted implants the same day of the surgery can be difficult. The aim of this report is to show a new treatment approach to immediately loaded implants inserted with computer-guided surgery using an intraoral welded full-arch provisional prosthesis.

  18. In vitro color stability of provisional restorative materials

    Directory of Open Access Journals (Sweden)

    Hamid Jalali

    2012-01-01

    Aims: The purpose of this study was to investigate the effect of tea on provisional restorative materials. Setting and Design: This study was designed to measure the degree of color change of three acrylic resin provisional materials, before and after immersion in artificial saliva and artificial saliva-tea solution for 2 and 4 weeks. Materials and Methods : Three types of acrylic provisional materials (duralay, tempron, acropars TRP, were studied. Twenty disks (20±0.1 mm by 2±0.05 mm were fabricated from each material. Specimens were polished with acrylic bur using pumice and diamond polishing paste. Base line color was measured using a spectrophotometer. Ten disks were stored in artificial saliva and 10 were stored in a solution of artificial saliva and tea at room temperature. Color measurements were made after 2 and 4 weeks of immersion. Statistical analysis used: Differences in color changes were compared by two way ANOVA, across the six groups, followed by a Turkey-Kramer′s multiple comparison test. Results: For specimens immersed in artificial saliva, the color change of methyl methacrylate materials; duralay (ΔE=4.94 and tempron (ΔE=6.54, was significantly more than butyl methacrylate material; acropars (ΔE=4.10. After immersion in an artificial saliva- tea solution, tempron exhibited less color change (ΔE=8.50 compared to duralay (ΔE=10.93 and acropars (ΔE=15.64. Conclusion: Color stability of methyl methacrylate is higher than butyl methacrylates so if provisional materials are used for extended periods of time; tempron is preferred.

  19. Phantom thermodynamics

    Energy Technology Data Exchange (ETDEWEB)

    Gonzalez-Diaz, Pedro F. [Colina de los Chopos, Centro de Fisica ' Miguel A. Catalan' , Instituto de Matematicas y Fisica Fundamental, Consejo Superior de Investigaciones Cientificas, Serrano 121, 28006 Madrid (Spain)]. E-mail: p.gonzalezdiaz@imaff.cfmac.csic.es; Sigueenza, Carmen L. [Colina de los Chopos, Centro de Fisica ' Miguel A. Catalan' , Instituto de Matematicas y Fisica Fundamental, Consejo Superior de Investigaciones Cientificas, Serrano 121, 28006 Madrid (Spain)

    2004-10-04

    This paper deals with the thermodynamic properties of a phantom field in a flat Friedmann-Robertson-Walker universe. General expressions for the temperature and entropy of a general dark-energy field with equation of state p={omega}{rho} are derived from which we have deduced that, whereas the temperature of a cosmic phantom fluid ({omega}-1) is definite negative, its entropy is always positive. We interpret that result in terms of the intrinsic quantum nature of the phantom field and apply it to (i) attain a consistent explanation for some recent results concerning the evolution of black holes which,induced by accreting phantom energy, gradually loss their mass to finally vanish exactly at the big rip, and (ii) introduce the concept of cosmological information and its relation with life and the anthropic principle. Some quantum statistical-thermodynamic properties of the quantum field are also considered that include a generalized Wien law and the prediction of some novel phenomena such as the stimulated absorption of phantom energy and the anti-laser effect.

  20. Provisional implants for immediate restoration of partially edentulous jaws: a clinical study.

    Science.gov (United States)

    Krennmair, Gerald; Krainhöfner, Martin; Weinländer, Michael; Piehslinger, Eva

    2008-01-01

    The aim of this study was to evaluate the use of provisional implants, which can provide patients with provisional fixed partial dentures during the healing time of augmentation procedures and/or during the osseointegration period of definitive implants until delivery of the definitive prosthesis. Thirty-one patients were consecutively included in the study. Eighteen patients (group A, primary simultaneous group) were initially treated simultaneously with provisional and definitive implants and provided with 18 interim fixed partial dentures. Thirteen patients (group B) received provisional implants in a staggered procedure. In the first stage of group B patients (augmentation phase), provisional implants were placed to bridge the augmentation phase and for anchoring 13 interim fixed partial dentures. In the second stage (secondary simultaneous group), patients of group B received provisional implants to bridge the osseointegration phase for simultaneously placed definitive implants by further use of 13 interim fixed partial dentures. All patients were followed from provisional implant and definitive implant placement to delivery of the definitive prosthesis. Loss of provisional implants and interim fixed partial dentures was noted, and stability of provisional implants was evaluated using the Periotest device. The procedures of immediate rehabilitation with fixed partial dentures using provisional implants were subjectively rated by patients with regard to satisfaction, treatment period, and acceptance. In 31 patients, 44 provisional fixed partial dentures were supported by 98 provisional implants. No provisional implant loss in group A or group B-second stage was observed. Only 3 (3%) provisional implants were lost in group B-first stage during the augmentation phase. Incidence (90.8% versus 9.2%) and stability (Periotest values: 8.6 +/- 3.9 versus 4.8 +/- 2.7) of provisional implants differed significantly between maxilla and mandible (P fixed partial dentures

  1. Effect of Provisional Cements on Shear Bond Strength of Porcelain Laminate Veneers

    Science.gov (United States)

    Altintas, Subutay Han; Tak, Onjen; Secilmis, Asli; Usumez, Aslihan

    2011-01-01

    Objectives: The purpose of this study was to evaluate the effect of three provisional cements and two cleaning techniques on the final bond strength of porcelain laminate veneers. Methods: The occlusal third of the crowns of forty molar teeth were sectioned and embedded in autopolymerizing acrylic resin. Dentin surfaces were polished and specimens were randomly divided into four groups (n=10). Provisional restorations were fabricated and two provisional restorations were cemented onto each tooth. Restorations were fixed with one of three different provisional cements: eugenol-free provisional cement (Cavex), calcium hydroxide (Dycal), and light-cured provisional cement (Tempond Clear). Provisional restorations were removed with either a dental explorer and air-water spray, or a cleaning bur (Opticlean). In the control group, provisional restorations were not used on the surfaces of specimens. IPS Empress 2 ceramic discs were luted with a dual-cured resin cement (Panavia F). Shear bond strength was measured using a universal testing machine. Data were statistically analyzed by ANOVA, Tukey’s HSD and Dunnett tests. Surfaces were examined by scanning electronic microscopy. Results: Significant differences were found between the control group and both the light-cured provisional cement groups and the eugenol-free provisional cement-cleaning bur group (P<.05). Groups that had received light-cured provisional cement showed the lowest bond strength values. Conclusions: Selection of the provisional cement is an important factor in the ultimate bond strength of the final restoration. Calcium hydroxide provisional cement and cleaning with a dental explorer are advisable. PMID:21912495

  2. The success rate of narrow body implants used for supporting immediate provisional restorations: a pilot feasibility study.

    Science.gov (United States)

    Wang, Hom-Lay; Okayasu, Kozue; Fu, Jia-Hui; Hamerink, Howard A; Layher, Mary G; Rudek, Ivan Elimar

    2012-12-01

    Implants were first designed to be used in the reconstruction of edentulous mandibles. However, with the technological advancement, enormous changes were made to improve the implant design and surface characteristics leading to the wide use of implants in the replacement of missing teeth. During the transition from an edentulous span to a fixed prosthesis, narrow body implants (NBIs) have been proposed to enhance patient comfort and function. Therefore, this study was aimed at investigating the survival and success rates of NBIs used for supporting immediately nonfunctional loaded provisional fixed partial denture (PFPD). Either 2.2- or 2.4-mm-diameter dental implants were placed transmucosally into the edentulous ridges of 10 partially edentulous patients. PFPD of self-cured bis-acryl composite material were made using either a vacuform template chairside or a relined prefabricated PFPD. Occlusal adjustments were made to ensure that there was no functional loading on the provisional restorations before they were secured onto the transitional implants. At 1 year, the implant success and survival rates were 38.7% and 93.5%, respectively, with a mean percentage of bone loss of 9.46% (0%-40%) and a mean bone loss of 1.19 mm (range: 0-3.5 mm). With a favorable implant survival rate, the use of NBIs to support provisional restorations seemed to be a feasible treatment option. In addition, there is merit for research on the long-term use of NBIs-supported final prostheses.

  3. Immediate implant placement and provisionalization with simultaneous guided bone regeneration in the esthetic zone

    Directory of Open Access Journals (Sweden)

    Chih-Long Chen

    2011-03-01

    Full Text Available The procedure for immediate implant placement and provisionalization is time-saving, possibly with only one surgical intervention required, although allowing maximal preservation of peri-implant tissues. In this case, we extracted a fractured maxillary right central incisor of a 46-year-old woman with high esthetic expectations, and a transmucosal implant was immediately installed. Simultaneous guided bone regeneration was performed to correct the defects at the facial side of the socket and augment the alveolar ridge horizontally. Primary stability of the implant body and wound closure without tension were confirmed. Connection of a 15° angled abutment and fabrication of a provisional acrylic resin crown without occlusal contact were also completed in the same appointment. After intensive follow-up and soft-tissue molding for 6 months, the customized zirconia abutment and all-ceramic crown were definitively fabricated. During the 18-month follow-up period, the patient was satisfied with the esthetic and functional results.

  4. Finite element analysis of provisional structures of implant-supported complete prostheses.

    Science.gov (United States)

    Carneiro, Bruno Albuquerque; de Brito, Rui Barbosa; França, Fabiana Mantovani Gomes

    2014-04-01

    The use of provisional resin implant-supported complete dentures is a fast and safe procedure to restore mastication and esthetics of patients soon after surgery and during the adaptation phase to the new denture. This study assessed stress distribution of provisional implant-supported fixed dentures and the all-on-4 concept using self-curing acrylic resin (Tempron) and bis-acrylic resin (Luxatemp) to simulate functional loads through the three-dimensional finite element method. Solidworks software was used to build three-dimensional models using acrylic resin (Tempron, model A) and bis-acrylic resin (Luxatemp, model B) for denture captions. Two loading patterns were applied on each model: (1) right unilateral axial loading of 150 N on the occlusal surfaces of posterior teeth and (2) oblique loading vector of 150 N at 45°. The results showed that higher stress was found on the bone crest below oblique load application with a maximum value of 187.57 MPa on model A and 167.45 MPa on model B. It was concluded that model B improved stress distribution on the denture compared with model A.

  5. The use of transitional implants to support provisional prostheses during the healing phase: a literature review.

    Science.gov (United States)

    de Almeida, Erika Oliveira; Filho, Homberto Gennari; Goiatto, Marcelo Coelho

    2011-01-01

    transitional implants are indicated for cases in which immediate loading is counterindicated because a healing period is necessary for osseointegration of the definitive implants. These provisional implants were developed to support an implant-supported fixed prosthesis or overdenture to provide retention, stability, and support. The aim of this article was to conduct a literature review on transitional implants to highlight the characteristics of the transitional implants and their advantages, indications, and contraindications, including the level of osseointegration of such implants according to the functional period. the present literature review was based on the Old Medline and Medline databases from 1999 to 2010 using the key words "transitional implants" and "temporary implants." Fourteen articles were found: 11 clinical studies or techniques and three histologic and histomorphometric studies. the transitional immediate prostheses were worn by completely and partially edentulous patients. Advantages of transitional implants include complete denture retention, stability, and support; maintenance of chewing, phonetics, and patient comfort; protection of bone grafts; vertical stop during healing period; easy and fast surgical and prosthetic procedures; lower cost in comparison to the definitive implant; and reestablishment of esthetics. The success of transitional implants as conservative treatment for conventional immediate loading is a reality if correctly indicated. transitional implants are a provisional treatment alternative for completely and partially edentulous patients. However, additional studies are required to evaluate the level of remodeling and repair of the transitional implants under loading.

  6. Equilibrium thermodynamics

    CERN Document Server

    Oliveira, Mário J

    2013-01-01

    This textbook provides an exposition of equilibrium thermodynamics and its applications to several areas of physics with particular attention to phase transitions and critical phenomena. The applications include several areas of condensed matter physics and include also a chapter on thermochemistry. Phase transitions and critical phenomena are treated according to the modern development of the field, based on the ideas of universality and on the Widom scaling theory. For each topic, a mean-field or Landau theory is presented to describe qualitatively the phase transitions.  These theories include the van der Waals theory of the liquid-vapor transition, the Hildebrand-Heitler theory of regular mixtures, the Griffiths-Landau theory for multicritical points in multicomponent systems, the Bragg-Williams theory of order-disorder in alloys, the Weiss theory of ferromagnetism, the Néel theory of antiferromagnetism, the Devonshire theory for ferroelectrics and Landau-de Gennes theory of liquid crystals. This textbo...

  7. Equilibrium thermodynamics

    CERN Document Server

    de Oliveira, Mário J

    2017-01-01

    This textbook provides an exposition of equilibrium thermodynamics and its applications to several areas of physics with particular attention to phase transitions and critical phenomena. The applications include several areas of condensed matter physics and include also a chapter on thermochemistry. Phase transitions and critical phenomena are treated according to the modern development of the field, based on the ideas of universality and on the Widom scaling theory. For each topic, a mean-field or Landau theory is presented to describe qualitatively the phase transitions. These theories include the van der Waals theory of the liquid-vapor transition, the Hildebrand-Heitler theory of regular mixtures, the Griffiths-Landau theory for multicritical points in multicomponent systems, the Bragg-Williams theory of order-disorder in alloys, the Weiss theory of ferromagnetism, the Néel theory of antiferromagnetism, the Devonshire theory for ferroelectrics and Landau-de Gennes theory of liquid crystals. This new edit...

  8. Studies on Dielectric Properties of Binary Polar Mixtures of n-Butanol-Mutual Correlation and Excess Thermodynamic Functions

    Science.gov (United States)

    Swain, B. B.

    1984-07-01

    Dielectric constant of binary mixtures of six polar liquids with n-butanol has been measured at radio frequency. The data has been utilised for calculation of (i) mutual correlation factor, gab, between the unlike molecules and (ii) contribution of the unlike molecules to the excess free energy of mixing, \\varDelta Fab, and excess entropy \\varDelta Sab. The value of gab in mixture of the alcohols (n-butanol with methanol and n-propanol) remains above unity while for mixtures where the other component is a nonassociated liquid (n-butanol in chlorobenzene/aniline/ethyl benzoate/methyl benzoate) go below unity. These indicate predominance of microheterogeneous clustres with co-operative angular correlation (α-cluster) in the case of alcohol mixtures and of clusters with destructive angular correlation (β-cluster) in mixtures where one component is a non-associated liquid. The excess thermodynamic parameters calculated from this data also qualitatively support this view.

  9. Hydroxyl-functionalized 1-(2-hydroxyethyl)-3-methyl imidazolium ionic liquids: thermodynamic and structural properties using molecular dynamics simulations and ab initio calculations.

    Science.gov (United States)

    Fakhraee, Mostafa; Zandkarimi, Borna; Salari, Hadi; Gholami, Mohammad Reza

    2014-12-11

    The influences of hydroxyl functional group (-OH) on the thermodynamic and structural properties of ionic liquids (ILs) composed of 1-(2-Hydroxyethyl)-3-methyl imidazolium ([C2OHmim](+)) cation and the six different conventional anions, including [Cl](-), [NO3](-), [BF4](-), [PF6](-), [TfO](-), and [Tf2N](-) have been extensively investigated using classical molecular dynamics (MD) simulations combined with ab initio calculations over a wide range of temperature (298-550 K). The volumetric thermodynamic properties, enthalpy of vaporization, cohesive energy density, Hildebrand solubility parameter, and heat capacity at constant pressure were estimated at desired temperature. The simulated densities were in good agreement with the experimental data with a slight overestimation. The interionic interaction of selected ILs was also computed using both the MD simulations and ab initio calculations. It was found that the highest association of cation and anion is attributed to [C2OHmim][Cl] followed by [C2OHmim][NO3], and [C2OHmim][Tf2N] with the bulkiest anion has the weakest interionic interaction among chosen ILs. The similar trend of interactions energies was nearly observed from cohesive energy density results. Additional structural details were comprehensively yielded by calculating radial distribution functions (RDFs) and spatial distribution function (SDFs) at 358 K. The most stable configurations of isolated and dimer ion pairs of these ILs were in excellent consistency with RDFs and SDFs results. Significant changes in arrangement of anions around the [C2OHmim](+) cation in comparison with conventional imidazolium-based ILs can be inferred from the MD simulations and ab initio results. Also, microscopic structural properties disclosed that the most strong cation-cation interaction is ascribed to the hydroxyl-functionalized ILs composed of bulkier anions, whereas ILs incorporating [Cl](-) and [NO3](-) anions are mainly involved in cation-anion interactions. The

  10. Isotherm, thermodynamic, kinetics, and adsorption mechanism studies of Ethidium bromide by single-walled carbon nanotube and carboxylate group functionalized single-walled carbon nanotube.

    Science.gov (United States)

    Moradi, Omid; Fakhri, Ali; Adami, Saeideh; Adami, Sepideh

    2013-04-01

    The studies of kinetics and thermodynamics of adsorption of Ethidium bromide in aqueous solutions on single-walled carbon nanotube (SWCNT) and carboxylate group functionalized single-walled carbon nanotube (SWCNT-COOH) surfaces were by UV-Vis spectroscopy. The adsorption kinetics for SWCNT-COOH and SWCNTs were well described by a intra-particle diffusion model, while Langmuir, Freundlich, Harkins-Jura, and Halsey isotherms described the adsorption isotherms, and the adsorption thermodynamic parameters of equilibrium constant (K0), standard free energy (ΔG0), standard enthalpy (ΔH0), and standard entropy changes (ΔS0) were measured. The maximum surface coverage for SWCNTs is 36.10% and for SWCNT-COOH is 38.42%. The values of ΔH0 and ΔG0 suggested that the adsorption of EtBr on SWCNT-COOH and SWCNTs was endothermic and spontaneous. The adsorption of EtBr on SWCNT-COOH is more than SWCNTs surfaces. Copyright © 2012 Elsevier Inc. All rights reserved.

  11. Effect of Provisional Cements on Shear Bond Strength of Porcelain Laminate Veneers

    OpenAIRE

    Altintas, Subutay Han; Tak, Onjen; Secilmis, Asli; Usumez, Aslihan

    2011-01-01

    Objectives: The purpose of this study was to evaluate the effect of three provisional cements and two cleaning techniques on the final bond strength of porcelain laminate veneers. Methods: The occlusal third of the crowns of forty molar teeth were sectioned and embedded in autopolymerizing acrylic resin. Dentin surfaces were polished and specimens were randomly divided into four groups (n=10). Provisional restorations were fabricated and two provisional restorations were cemented onto each to...

  12. Thermodynamic properties of organic compounds estimation methods, principles and practice

    CERN Document Server

    Janz, George J

    1967-01-01

    Thermodynamic Properties of Organic Compounds: Estimation Methods, Principles and Practice, Revised Edition focuses on the progression of practical methods in computing the thermodynamic characteristics of organic compounds. Divided into two parts with eight chapters, the book concentrates first on the methods of estimation. Topics presented are statistical and combined thermodynamic functions; free energy change and equilibrium conversions; and estimation of thermodynamic properties. The next discussions focus on the thermodynamic properties of simple polyatomic systems by statistical the

  13. Provisional drivers' perceptions of the impact of displaying P plates.

    Science.gov (United States)

    Bates, Lyndel; Scott-Parker, Bridie; Darvell, Millie; Watson, Barry

    2017-11-17

    P plates (or decals) identify a driver's license status to other road users. They are a compulsory part of the graduated driver licensing system in Queensland, Australia, for drivers on a P1 (provisional 1) or P2 (provisional 2) license. This study explored the perceptions of young drivers regarding the display of P plates (decals) in Queensland, Australia. In this study, 226 young drivers with a provisional (intermediate/restricted) license completed a 30-min online survey between October 2013 and June 2014. t Tests were used to compare the opinions of people who displayed their plates nearly always with those who displayed them less frequently. Participants approved of the requirement to display P plates with 69% of those on a P1 license and 79% on a P2 license supporting the condition to display P1 (red) plates. Participants on a P1 license (62%) and a P2 license (68%) also approved the requirement to display P2 (green) plates. However, young drivers also perceived that the display of P plates (measured from 1 = never to 5 = nearly all the time) enabled newly licensed drivers to be targeted by police and other drivers (those who do not always display P plates: M = 3.72, SD = 0.94; those who nearly always display P plates: M = 3.43, SD = 1.09). The study findings suggest that participants who nearly always display their P plates are more likely to report that having to display their plates resulted in them driving more carefully.

  14. Simple, Chemoselective Hydrogenation with Thermodynamic Stereocontrol

    OpenAIRE

    Iwasaki, Kotaro; Wan, Kanny K.; Oppedisano, Alberto; Crossley, Steven W. M.; Shenvi, Ryan A.

    2014-01-01

    Few methods permit the hydrogenation of alkenes to a thermodynamically favored configuration when steric effects dictate the alternative trajectory of hydrogen delivery. Dissolving metal reduction achieves this control, but with extremely low functional group tolerance. Here we demonstrate a catalytic hydrogenation of alkenes that affords the thermodynamic alkane products with remarkably broad functional group compatibility and rapid reaction rates at standard temperature and pressure.

  15. Simple, chemoselective hydrogenation with thermodynamic stereocontrol.

    Science.gov (United States)

    Iwasaki, Kotaro; Wan, Kanny K; Oppedisano, Alberto; Crossley, Steven W M; Shenvi, Ryan A

    2014-01-29

    Few methods permit the hydrogenation of alkenes to a thermodynamically favored configuration when steric effects dictate the alternative trajectory of hydrogen delivery. Dissolving metal reduction achieves this control, but with extremely low functional group tolerance. Here we demonstrate a catalytic hydrogenation of alkenes that affords the thermodynamic alkane products with remarkably broad functional group compatibility and rapid reaction rates at standard temperature and pressure.

  16. Structural and thermodynamic characterization of metal binding in Vps29 from Entamoeba histolytica: implication in retromer function.

    Science.gov (United States)

    Srivastava, Vijay Kumar; Yadav, Rupali; Watanabe, Natsuki; Tomar, Priya; Mukherjee, Madhumita; Gourinath, Samudrala; Nakada-Tsukui, Kumiko; Nozaki, Tomoyoshi; Datta, Sunando

    2017-11-01

    Vps29 is the smallest subunit of retromer complex with metallo-phosphatase fold. Although the role of metal in Vps29 is in quest, its metal binding mutants has been reported to affect the localization of the retromer complex in human cells. In this study, we report the structural and thermodynamic consequences of these mutations in Vps29 from the protozoan parasite, Entamoeba histolytica (EhVps29). EhVps29 is a zinc binding protein as revealed by X-ray crystallography and isothermal titration calorimetry. The metal binding pocket of EhVps29 exhibits marked differences in its 3-dimensional architecture and metal coordination in comparison to its human homologs and other metallo-phosphatases. Alanine substitutions of the metal-coordinating residues showed significant alteration in the binding affinity of EhVps29 for zinc. We also determined the crystal structures of metal binding defective mutants (D62A and D62A/H86A) of EhVps29. Based on our results, we propose that the metal atoms or the bound water molecules in the metal binding site are important for maintaining the structural integrity of the protein. Further cellular studies in the amoebic trophozoites showed that the overexpression of wild type EhVps29 leads to reduction in intracellular cysteine protease activity suggesting its crucial role in secretion of the proteases. © 2017 John Wiley & Sons Ltd.

  17. Thermodynamics of Radiation Modes

    Science.gov (United States)

    Pina, Eduardo; de la Selva, Sara Maria Teresa

    2010-01-01

    We study the equilibrium thermodynamics of the electromagnetic radiation in a cavity of a given volume and temperature. We found three levels of description, the thermodynamics of one mode, the thermodynamics of the distribution of frequencies in a band by summing over the frequencies in it and the global thermodynamics by summing over all the…

  18. Mathematical foundations of thermodynamics

    CERN Document Server

    Giles, R; Stark, M; Ulam, S

    2013-01-01

    Mathematical Foundations of Thermodynamics details the core concepts of the mathematical principles employed in thermodynamics. The book discusses the topics in a way that physical meanings are assigned to the theoretical terms. The coverage of the text includes the mechanical systems and adiabatic processes; topological considerations; and equilibrium states and potentials. The book also covers Galilean thermodynamics; symmetry in thermodynamics; and special relativistic thermodynamics. The book will be of great interest to practitioners and researchers of disciplines that deal with thermodyn

  19. Thermodynamics and stability of non-equilibrium steady states in open systems

    OpenAIRE

    Bulíček, Miroslav; Málek, Josef; Průša, Vít

    2017-01-01

    Thermodynamical arguments are known to be useful in the construction of physically motivated Lyapunov functionals for nonlinear stability analysis of spatially homogeneous equilibrium steady states in thermodynamically isolated systems. Unfortunately, the limitation to thermodynamically isolated systems is essential, and standard arguments are not applicable even for some very simple thermodynamically open systems. On the other hand, the nonlinear stability of thermodynamically open systems i...

  20. Workplace exposure to nanoparticles and the application of provisional nanoreference values in times of uncertain risks

    NARCIS (Netherlands)

    van Broekhuizen, P; van Broekhuizen, F.; Cornelissen, R.; Reijnders, L.

    2012-01-01

    Nano reference values (NRVs) for occupational use of nanomaterials were tested as provisional substitute for Occupational Exposure Limits (OELs). NRVs can be used as provisional limit values until Health-Based OELs or derived no-effect levels (DNEL) become available. NRVs were defined for 8 h

  1. Provisional Admission Practices: Blending Access and Support to Facilitate Student Success

    Science.gov (United States)

    Nichols, Andrew Howard; Clinedinst, Melissa

    2013-01-01

    This report examines provisional admission as an initiative that can expand four-year college access and success for students from economically disadvantaged backgrounds. Provisional admission policies and programs enable students to enroll at an institution under specific conditions. Students are often required to meet certain academic…

  2. 76 FR 61042 - Modification of Regulations Regarding the Practice of Accepting Bonds During the Provisional...

    Science.gov (United States)

    2011-10-03

    ... Practice of Accepting Bonds During the Provisional Measures Period in Antidumping and Countervailing Duty... importers directly responsible for the payment of AD and CVD duties. DATES: This Final Rule is effective... practice of accepting bonds during the provisional measures period in AD and CVD investigations. See...

  3. Fabrication of a screw-retained fixed provisional prosthesis supported by dental implants.

    Science.gov (United States)

    Kökat, Ali Murat; Akça, Kivanç

    2004-03-01

    Screw-retained provisional implant-supported prostheses may have advantages over cement-retained prostheses in certain situations. This article describes a technique for fabrication of screw-retained provisional acrylic resin implant-supported prostheses from the modified metal components provided with the implant.

  4. 78 FR 36571 - North American Datum of 1983 (NAD 83) Outer Continental Shelf (OCS) Provisional Official...

    Science.gov (United States)

    2013-06-18

    ... Official Protraction Diagrams in the Pacific Ocean, Hawaiian Islands Description/Date NF04-08 (Kaua'i... with this publication two NAD 83-based OCS Provisional OPDs that represent the Island of Oahu and... Title 43, Code of Federal Regulations, has created provisional versions of the basic record used for the...

  5. Thermodynamic tables to accompany Modern engineering thermodynamics

    CERN Document Server

    Balmer, Robert T

    2011-01-01

    This booklet is provided at no extra charge with new copies of Balmer's Modern Engineering Thermodynamics. It contains two appendices. Appendix C contains 40 thermodynamic tables, and Appendix D consists of 6 thermodynamic charts. These charts and tables are provided in a separate booklet to give instructors the flexibility of allowing students to bring the tables into exams. The booklet may be purchased separately if needed.

  6. Thermodynamic investigation of the τ{sub 4}-Al–Fe–Si intermetallic ternary phase: A density-functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Amirkhanyan, Lilit [Institute of Theoretical Physics, TU Bergakademie Freiberg, Leipziger Str. 23, D-09596 Freiberg (Germany); Weissbach, Torsten, E-mail: torsten.weissbach@physik.tu-freiberg.de [Institute of Theoretical Physics, TU Bergakademie Freiberg, Leipziger Str. 23, D-09596 Freiberg (Germany); Gruber, Thomas [Institute of Theoretical Physics, TU Bergakademie Freiberg, Leipziger Str. 23, D-09596 Freiberg (Germany); Zienert, Tilo; Fabrichnaya, Olga [Institute of Material Science, TU Bergakademie Freiberg, Gustav-Zeuner-Str. 5, D-09595 Freiberg (Germany); Kortus, Jens [Institute of Theoretical Physics, TU Bergakademie Freiberg, Leipziger Str. 23, D-09596 Freiberg (Germany)

    2014-06-15

    Highlights: • The heat capacity of τ{sub 4}-Al–Fe–Si is calculated ab initio via DFT and QHA. • Calorimetry measurements of the heat capacity between 930 and 1050 K are shown. • The ab initio method is more accurate than the Neumann–Kopp empirical formula. • Thermal and elastic properties are calculated. - Abstract: With the increasing use of light materials, controlling the purity and composition of these materials during production becomes more important. Phase diagrams calculated using thermodynamic data are an important tool in modeling of phase formation and composition. Here we discuss the measurement and calculation of thermodynamic data for the ternary τ{sub 4} compound from the Al–Fe–Si system. We focus on the heat capacity, a central quantity which is used for temperature extrapolations of the Gibbs energy. The measurement is restricted to a narrow temperature interval, therefore calculations are used to gain data over a wide temperature range. Calculations using density-functional theory in combination with the quasi-harmonic approximation (DFT–QHA) are compared to a simple empiric formula known as the Neumann–Kopp (N–K) rule. The DFT–QHA calculations are in good agreement with the differential scanning calorimetry (DSC) measurement. Both calculations reproduce the same order of magnitude of the heat capacity as seen in measurements. However the N–K approximated c{sub p} shows systematic deviations from the expected behavior, and the difference between the two calculations increases with temperature. Above the melting point of Al, which is still below the melting point of the compound τ{sub 4}, the N–K method is not applicable.

  7. Structural, mechanical and thermodynamic properties of AuIn{sub 2} crystal under pressure: A first-principles density functional theory calculation

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Ching-Feng [Department of Power Mechanical Engineering, National Tsing Hua University, Hsinchu 30013, Taiwan (China); Cheng, Hsien-Chie, E-mail: hccheng@fcu.edu.tw [Department of Aerospace and Systems Engineering, Feng Chia University, Taichung 40724, Taiwan (China); Chen, Wen-Hwa, E-mail: whchen@pme.nthu.edu.tw [Department of Power Mechanical Engineering, National Tsing Hua University, Hsinchu 30013, Taiwan (China)

    2015-01-15

    Highlights: • The mechanical and thermodynamic properties of AuIn{sub 2} are reported for the first time. • The calculated lattice constants and elastic properties of AuIn{sub 2} are consistent with the literature data. • The results reveal that AuIn{sub 2} demonstrates low elastic anisotropy, low hardness and high ductility. • It is worth to note that the anisotropic AuIn{sub 2} tends to become elastically isotropic as hydrostatic pressure increases. - Abstract: The structural, mechanical and thermodynamic properties of cubic AuIn{sub 2} crystal in the cubic fluorite structure, and also their temperature, hydrostatic pressure and direction dependences are investigated using first-principles calculations based on density functional theory (DFT) within the generalized gradient approximation (GGA). The optimized lattice constants of AuIn{sub 2} single crystal are first evaluated, by which its hydrostatic pressure-dependent elastic constants are also derived. Then, the hydrostatic pressure-dependent mechanical characteristics of the single crystal, including ductile/brittle behavior and elastic anisotropy, are explored according to the characterized angular character of atomic bonding, Zener anisotropy factor and directional Young’s modulus. Moreover, the polycrystalline elastic properties of AuIn{sub 2}, such as bulk modulus, shear modulus and Young’s modulus, and its ductile/brittle and microhardness characteristics are assessed versus hydrostatic pressure. Finally, the temperature-dependent Debye temperature and heat capacity of AuIn{sub 2} single crystal are investigated by quasi-harmonic Debye modeling. The present results reveal that AuIn{sub 2} crystal demonstrates low elastic anisotropy, low hardness and high ductility. Furthermore, its heat capacity strictly follows the Debye T{sup 3}-law at temperatures below the Debye temperature, and reaches the Dulong–Petit limit at temperatures far above the Debye temperature.

  8. Thermodynamic functions of molecular conformations of (2-fluoro-2-phenyl-1-ethyl)ammonium ion and (2-hydroxy-2-phenyl-1-ethyl)ammonium ion as models for protonated noradrenaline and adrenaline: first-principles computational study of conformations and thermodynamic functions for the noradrenaline and adrenaline models.

    Science.gov (United States)

    Lee, DongJin R; Galant, Natalie J; Wang, Hui; Mucsi, Zoltan; Setiadi, David H; Viskolcz, Bela; Csizmadia, Imre G

    2009-03-19

    This paper reports the structural and thermodynamic consequences of substitution of the OH group by the isoelectronic F-atom in the case of the adrenaline family of molecules. The conformational landscapes were explored for the two enantiomeric forms of N-protonated-beta-fluoro-beta-phenyl-ethylamine, also called (2-fluoro-2-phenyl-1-ethyl)-ammonium ion (Model 1) and that of N-protonated-beta-hydroxy-beta-phenyl-ethylamine, also referred to as (2-hydroxy-2-phenyl-1-ethyl)-ammonium (Model 2) models of noradrenaline and adrenaline molecules. These full conformational studies were carried out by first principles of quantum mechanical computations at the B3LYP/6-31G(d,p) and G3MP2B3 levels of theory, using the Gaussian03 program. Also, frequency calculations of the stable structures were performed at the B3LYP/6-31G(d,p), and G3MP2B3 levels of theory. The thermodynamic functions (U, H, S, and G) of the various stable conformations of the title compounds were calculated at these levels of theory for the R and S stereoisomers. Relative values of the thermodynamic functions have been calculated with respect of the chosen reference conformers in which all relevant dihedral angles assumed anti orientation for the Model 1 and Model 2. Through the combination of both point and axis chirality, the enantiomeric and diastereomeric relationships of the six structures for each molecule investigated were established. Intramolecular hydrogen bonding interactions have been studied by the atoms in molecules (AIM) analysis of the electron density. The aromaticity of phenyl group has been determined by a selective hydrogenation protocol. The pattern of the extent of aromacity, due intramolecular interactions, varies very little between the two models studied.

  9. Classical and statistical thermodynamics

    CERN Document Server

    Rizk, Hanna A

    2016-01-01

    This is a text book of thermodynamics for the student who seeks thorough training in science or engineering. Systematic and thorough treatment of the fundamental principles rather than presenting the large mass of facts has been stressed. The book includes some of the historical and humanistic background of thermodynamics, but without affecting the continuity of the analytical treatment. For a clearer and more profound understanding of thermodynamics this book is highly recommended. In this respect, the author believes that a sound grounding in classical thermodynamics is an essential prerequisite for the understanding of statistical thermodynamics. Such a book comprising the two wide branches of thermodynamics is in fact unprecedented. Being a written work dealing systematically with the two main branches of thermodynamics, namely classical thermodynamics and statistical thermodynamics, together with some important indexes under only one cover, this treatise is so eminently useful.

  10. Early versus delayed, provisional eptifibatide in acute coronary syndromes.

    Science.gov (United States)

    Giugliano, Robert P; White, Jennifer A; Bode, Christoph; Armstrong, Paul W; Montalescot, Gilles; Lewis, Basil S; van 't Hof, Arnoud; Berdan, Lisa G; Lee, Kerry L; Strony, John T; Hildemann, Steven; Veltri, Enrico; Van de Werf, Frans; Braunwald, Eugene; Harrington, Robert A; Califf, Robert M; Newby, L Kristin

    2009-05-21

    Glycoprotein IIb/IIIa inhibitors are indicated in patients with acute coronary syndromes who are undergoing an invasive procedure. The optimal timing of the initiation of such therapy is unknown. We compared a strategy of early, routine administration of eptifibatide with delayed, provisional administration in 9492 patients who had acute coronary syndromes without ST-segment elevation and who were assigned to an invasive strategy. Patients were randomly assigned to receive either early eptifibatide (two boluses, each containing 180 microg per kilogram of body weight, administered 10 minutes apart, and a standard infusion > or = 12 hours before angiography) or a matching placebo infusion with provisional use of eptifibatide after angiography (delayed eptifibatide). The primary efficacy end point was a composite of death, myocardial infarction, recurrent ischemia requiring urgent revascularization, or the occurrence of a thrombotic complication during percutaneous coronary intervention that required bolus therapy opposite to the initial study-group assignment ("thrombotic bailout") at 96 hours. The key secondary end point was a composite of death or myocardial infarction within the first 30 days. Key safety end points were bleeding and the need for transfusion within the first 120 hours after randomization. The primary end point occurred in 9.3% of patients in the early-eptifibatide group and in 10.0% in the delayed-eptifibatide group (odds ratio, 0.92; 95% confidence interval [CI], 0.80 to 1.06; P=0.23). At 30 days, the rate of death or myocardial infarction was 11.2% in the early-eptifibatide group, as compared with 12.3% in the delayed-eptifibatide group (odds ratio, 0.89; 95% CI, 0.79 to 1.01; P=0.08). Patients in the early-eptifibatide group had significantly higher rates of bleeding and red-cell transfusion. There was no significant difference between the two groups in rates of severe bleeding or nonhemorrhagic serious adverse events. In patients who had acute

  11. VSRR - Provisional monthly and 12-month ending number of live births, deaths and infant deaths: United States

    Data.gov (United States)

    U.S. Department of Health & Human Services — https://www.cdc.gov/nchs/products/vsrr/provisional-tables.htm Monthly and 12 month-ending provisional counts of births, deaths and infant deaths are provided for the...

  12. Thermodynamically consistent model calibration in chemical kinetics

    Directory of Open Access Journals (Sweden)

    Goutsias John

    2011-05-01

    Full Text Available Abstract Background The dynamics of biochemical reaction systems are constrained by the fundamental laws of thermodynamics, which impose well-defined relationships among the reaction rate constants characterizing these systems. Constructing biochemical reaction systems from experimental observations often leads to parameter values that do not satisfy the necessary thermodynamic constraints. This can result in models that are not physically realizable and may lead to inaccurate, or even erroneous, descriptions of cellular function. Results We introduce a thermodynamically consistent model calibration (TCMC method that can be effectively used to provide thermodynamically feasible values for the parameters of an open biochemical reaction system. The proposed method formulates the model calibration problem as a constrained optimization problem that takes thermodynamic constraints (and, if desired, additional non-thermodynamic constraints into account. By calculating thermodynamically feasible values for the kinetic parameters of a well-known model of the EGF/ERK signaling cascade, we demonstrate the qualitative and quantitative significance of imposing thermodynamic constraints on these parameters and the effectiveness of our method for accomplishing this important task. MATLAB software, using the Systems Biology Toolbox 2.1, can be accessed from http://www.cis.jhu.edu/~goutsias/CSS lab/software.html. An SBML file containing the thermodynamically feasible EGF/ERK signaling cascade model can be found in the BioModels database. Conclusions TCMC is a simple and flexible method for obtaining physically plausible values for the kinetic parameters of open biochemical reaction systems. It can be effectively used to recalculate a thermodynamically consistent set of parameter values for existing thermodynamically infeasible biochemical reaction models of cellular function as well as to estimate thermodynamically feasible values for the parameters of new

  13. Provisional Crown Dislodgement during Scuba Diving: A Case of Barotrauma

    Directory of Open Access Journals (Sweden)

    Meenal Nitin Gulve

    2013-01-01

    Full Text Available Changes in ambient pressure, for example, during flying, diving, or hyperbaric oxygen therapy, can lead to barotrauma. Although it may seem that this issue was neglected in dental education and research in recent decades, familiarity with and understanding of these facts may be of importance for dental practitioners. We report the case of a patient who experienced barotrauma involving dislodgement of a provisional crown during scuba diving. Patients who are exposed to pressure changes as a part of their jobs or hobbies and their dentists should know the causes of barotrauma. In addition, the clinician must be aware of the possible influence of pressure changes on the retention of dental components.

  14. Using circular dichroism collected as a function of temperature to determine the thermodynamics of protein unfolding and binding interactions

    Science.gov (United States)

    Greenfield, Norma J.

    2009-01-01

    Circular dichroism (CD) is an excellent spectroscopic technique for following the unfolding and folding of proteins as a function of temperature. One of its principal applications is to determine the effects of mutations and ligands on protein and polypeptide stability If the change in CD as a function of temperature is reversible, analysis of the data may be used to determined the van't Hoff enthalpy (ΔH) and entropy (ΔS) of unfolding, the midpoint of the unfolding transition (TM) and the free energy (ΔG) of unfolding. Binding constants of protein-protein and protein-ligand interactions may also be estimated from the unfolding curves. Analysis of CD spectra obtained as a function of temperature is also useful to determine whether a protein has unfolding intermediates. Measurement of the spectra of five folded proteins and their unfolding curves at a single wavelength takes approximately eight hours. PMID:17406506

  15. Size-dependent studies of macromolecular crowding on the thermodynamic stability, structure and functional activity of proteins: in vitro and in silico approaches.

    Science.gov (United States)

    Shahid, Sumra; Hassan, Md Imtaiyaz; Islam, Asimul; Ahmad, Faizan

    2017-02-01

    The environment inside cells in which proteins fold and function are quite different from that of the dilute buffer solutions often used during in vitro experiments. The presence of large amounts of macromolecules of varying shapes, sizes and compositions makes the intracellular milieu extremely crowded. The overall concentration of macromolecules ranges from 50 to 400gl-1, and they occupy 10-40% of the total cellular volume. These differences in solvent conditions and the level of crowdedness resulting in excluded volume effects can have significant consequences on proteins' biophysical properties. A question that arises is: how important is it to examine the roles of shape, size and composition of macromolecular crowders in altering the biological properties of proteins? This review article aims at focusing, gathering and summarizing all of the research investigations done by means of in vitro and in silico approaches taking into account the size-dependent influence of the crowders on proteins' properties. Altogether, the internal architecture of macromolecular crowding environment including size, shape and concentration of crowders, appears to be playing an extremely important role in causing changes in the biological processes. Most often the small sized crowders have been found more effective crowding agents. However, thermodynamic stability, structure and functional activity of proteins have been governed by volume exclusion as well as soft (chemical) interactions. The article provides an understanding of importance of internal architecture of the cellular environment in altering the biophysical properties of proteins. Copyright © 2016 Elsevier B.V. All rights reserved.

  16. Provisional in-silico biopharmaceutics classification (BCS) to guide oral drug product development

    Science.gov (United States)

    Wolk, Omri; Agbaria, Riad; Dahan, Arik

    2014-01-01

    The main objective of this work was to investigate in-silico predictions of physicochemical properties, in order to guide oral drug development by provisional biopharmaceutics classification system (BCS). Four in-silico methods were used to estimate LogP: group contribution (CLogP) using two different software programs, atom contribution (ALogP), and element contribution (KLogP). The correlations (r2) of CLogP, ALogP and KLogP versus measured LogP data were 0.97, 0.82, and 0.71, respectively. The classification of drugs with reported intestinal permeability in humans was correct for 64.3%–72.4% of the 29 drugs on the dataset, and for 81.82%–90.91% of the 22 drugs that are passively absorbed using the different in-silico algorithms. Similar permeability classification was obtained with the various in-silico methods. The in-silico calculations, along with experimental melting points, were then incorporated into a thermodynamic equation for solubility estimations that largely matched the reference solubility values. It was revealed that the effect of melting point on the solubility is minor compared to the partition coefficient, and an average melting point (162.7°C) could replace the experimental values, with similar results. The in-silico methods classified 20.76% (±3.07%) as Class 1, 41.51% (±3.32%) as Class 2, 30.49% (±4.47%) as Class 3, and 6.27% (±4.39%) as Class 4. In conclusion, in-silico methods can be used for BCS classification of drugs in early development, from merely their molecular formula and without foreknowledge of their chemical structure, which will allow for the improved selection, engineering, and developability of candidates. These in-silico methods could enhance success rates, reduce costs, and accelerate oral drug products development. PMID:25284986

  17. Treatise on thermodynamics

    CERN Document Server

    Planck, Max Karl Ernst Ludwig

    Great classic, still one of the best introductions to thermodynamics. Fundamentals, first and second principles of thermodynamics, applications to special states of equilibrium, more. Numerous worked examples. 1917 edition.

  18. First-principles density functional calculation of mechanical, thermodynamic and electronic properties of CuIn and Cu{sub 2}In crystals

    Energy Technology Data Exchange (ETDEWEB)

    Cheng, Hsien-Chie, E-mail: hccheng@fcu.edu.tw [Department of Aerospace and Systems Engineering, Feng Chia University, Taichung 40724, Taiwan (China); National Center for High-Performance Computing, Hsinchu 30076, Taiwan (China); Yu, Ching-Feng [Department of Power Mechanical Engineering, National Tsing Hua University, Hsinchu 30013, Taiwan (China); Chen, Wen-Hwa, E-mail: whchen@pme.nthu.edu.tw [Department of Power Mechanical Engineering, National Tsing Hua University, Hsinchu 30013, Taiwan (China)

    2013-01-05

    Highlights: Black-Right-Pointing-Pointer CuIn and Cu{sub 2}In are crucial interconnect materials for next generation 3D chip stacking packaging. Black-Right-Pointing-Pointer Their mechanical, thermodynamic and electronic properties are for the first time studied. Black-Right-Pointing-Pointer They are an elastically anisotropic, low stiff and very ductile material and also a conductor. Black-Right-Pointing-Pointer Cu{sub 2}In shows higher elastic anisotropy and stiffness, Debye temperature and heat capacity than CuIn. Black-Right-Pointing-Pointer Their heat capacity strictly follows with the T{sup 3}-law at temperature below the Debye temperature. - Abstract: The study aims at assessing the mechanical, thermodynamic and electronic properties of single-crystalline and polycrystalline CuIn and Cu{sub 2}In intermetallic compound (IMC) crystals using first-principles calculation based on the density functional theory within the generalized gradient approximation. The lattice constants and the five independent elastic constants of the two hexagonal single crystal structures are first calculated as a function of hydrostatic pressure, and their elastic anisotropy is examined through the computation of the crystal direction-dependent elastic modulus and the Zener anisotropy factor. Subsequently, their associated pressure-dependent polycrystalline elastic properties are also predicted, by which the ductility or brittleness of the IMC materials is characterized. Moreover, the temperature-dependent Debye temperature and heat capacity of these two IMC nanocrystals are determined using a quasi-harmonic Debye model, and their electronic band structures and density of states profiles are examined through analysis of electronic characteristics. The calculation results show that these two IMC crystals are not only an elastically anisotropic, low stiff and very ductile material but also a conductor. The elastic anisotropy, Debye temperature and heat capacity of Cu{sub 2}In single

  19. RNA Thermodynamic Structural Entropy.

    Science.gov (United States)

    Garcia-Martin, Juan Antonio; Clote, Peter

    2015-01-01

    Conformational entropy for atomic-level, three dimensional biomolecules is known experimentally to play an important role in protein-ligand discrimination, yet reliable computation of entropy remains a difficult problem. Here we describe the first two accurate and efficient algorithms to compute the conformational entropy for RNA secondary structures, with respect to the Turner energy model, where free energy parameters are determined from UV absorption experiments. An algorithm to compute the derivational entropy for RNA secondary structures had previously been introduced, using stochastic context free grammars (SCFGs). However, the numerical value of derivational entropy depends heavily on the chosen context free grammar and on the training set used to estimate rule probabilities. Using data from the Rfam database, we determine that both of our thermodynamic methods, which agree in numerical value, are substantially faster than the SCFG method. Thermodynamic structural entropy is much smaller than derivational entropy, and the correlation between length-normalized thermodynamic entropy and derivational entropy is moderately weak to poor. In applications, we plot the structural entropy as a function of temperature for known thermoswitches, such as the repression of heat shock gene expression (ROSE) element, we determine that the correlation between hammerhead ribozyme cleavage activity and total free energy is improved by including an additional free energy term arising from conformational entropy, and we plot the structural entropy of windows of the HIV-1 genome. Our software RNAentropy can compute structural entropy for any user-specified temperature, and supports both the Turner'99 and Turner'04 energy parameters. It follows that RNAentropy is state-of-the-art software to compute RNA secondary structure conformational entropy. Source code is available at https://github.com/clotelab/RNAentropy/; a full web server is available at http

  20. RNA Thermodynamic Structural Entropy.

    Directory of Open Access Journals (Sweden)

    Juan Antonio Garcia-Martin

    Full Text Available Conformational entropy for atomic-level, three dimensional biomolecules is known experimentally to play an important role in protein-ligand discrimination, yet reliable computation of entropy remains a difficult problem. Here we describe the first two accurate and efficient algorithms to compute the conformational entropy for RNA secondary structures, with respect to the Turner energy model, where free energy parameters are determined from UV absorption experiments. An algorithm to compute the derivational entropy for RNA secondary structures had previously been introduced, using stochastic context free grammars (SCFGs. However, the numerical value of derivational entropy depends heavily on the chosen context free grammar and on the training set used to estimate rule probabilities. Using data from the Rfam database, we determine that both of our thermodynamic methods, which agree in numerical value, are substantially faster than the SCFG method. Thermodynamic structural entropy is much smaller than derivational entropy, and the correlation between length-normalized thermodynamic entropy and derivational entropy is moderately weak to poor. In applications, we plot the structural entropy as a function of temperature for known thermoswitches, such as the repression of heat shock gene expression (ROSE element, we determine that the correlation between hammerhead ribozyme cleavage activity and total free energy is improved by including an additional free energy term arising from conformational entropy, and we plot the structural entropy of windows of the HIV-1 genome. Our software RNAentropy can compute structural entropy for any user-specified temperature, and supports both the Turner'99 and Turner'04 energy parameters. It follows that RNAentropy is state-of-the-art software to compute RNA secondary structure conformational entropy. Source code is available at https://github.com/clotelab/RNAentropy/; a full web server is available at http

  1. Nonequilibrium thermodynamics of restricted Boltzmann machines

    Science.gov (United States)

    Salazar, Domingos S. P.

    2017-08-01

    In this work, we analyze the nonequilibrium thermodynamics of a class of neural networks known as restricted Boltzmann machines (RBMs) in the context of unsupervised learning. We show how the network is described as a discrete Markov process and how the detailed balance condition and the Maxwell-Boltzmann equilibrium distribution are sufficient conditions for a complete thermodynamics description, including nonequilibrium fluctuation theorems. Numerical simulations in a fully trained RBM are performed and the heat exchange fluctuation theorem is verified with excellent agreement to the theory. We observe how the contrastive divergence functional, mostly used in unsupervised learning of RBMs, is closely related to nonequilibrium thermodynamic quantities. We also use the framework to interpret the estimation of the partition function of RBMs with the annealed importance sampling method from a thermodynamics standpoint. Finally, we argue that unsupervised learning of RBMs is equivalent to a work protocol in a system driven by the laws of thermodynamics in the absence of labeled data.

  2. Nanofluidics thermodynamic and transport properties

    CERN Document Server

    Michaelides, Efstathios E (Stathis)

    2014-01-01

    This volume offers a comprehensive examination of the subject of heat and mass transfer with nanofluids as well as a critical review of the past and recent research projects in this area. Emphasis is placed on the fundamentals of the transport processes using particle-fluid suspensions, such as nanofluids. The nanofluid research is examined and presented in a holistic way using a great deal of our experience with the subjects of continuum mechanics, statistical thermodynamics, and non-equilibrium thermodynamics of transport processes. Using a thorough database, the experimental, analytical, and numerical advances of recent research in nanofluids are critically examined and connected to past research with medium and fine particles as well as to functional engineering systems. Promising applications and technological issues of heat/mass transfer system design with nanofluids are also discussed. This book also: Provides a deep scientific analysis of nanofluids using classical thermodynamics and statistical therm...

  3. The Thermodynamic Machinery of Life

    CERN Document Server

    Kurzynski, Michal

    2006-01-01

    Living organisms are open thermodynamic systems whose functional structure has developed and been kinetically frozen during the historical process of biological evolution. A thermodynamics of both nonequilibrium and complex systems is needed for their description. In this book, the foundations of such a thermodynamics are presented. Biological processes at the cellular level are considered as coupled chemical reactions and transport processes across internal and the cytoplasmic membrane. All these processes are catalyzed by specific enzymes hence the kinetics of enzymatic catalysis and its control are described here in detail. The coupling of several processes through a common enzyme is considered in the context of free energy or signal transduction. Special attention is paid to evidence for a rich stochastic internal dynamics of native proteins and its possible role in the control of enzyme activity and in the action of biological molecular machines.

  4. Statistical thermodynamics of clustered populations.

    Science.gov (United States)

    Matsoukas, Themis

    2014-08-01

    We present a thermodynamic theory for a generic population of M individuals distributed into N groups (clusters). We construct the ensemble of all distributions with fixed M and N, introduce a selection functional that embodies the physics that governs the population, and obtain the distribution that emerges in the scaling limit as the most probable among all distributions consistent with the given physics. We develop the thermodynamics of the ensemble and establish a rigorous mapping to regular thermodynamics. We treat the emergence of a so-called giant component as a formal phase transition and show that the criteria for its emergence are entirely analogous to the equilibrium conditions in molecular systems. We demonstrate the theory by an analytic model and confirm the predictions by Monte Carlo simulation.

  5. Heterologous production and functional and thermodynamic characterization of cation diffusion facilitator (CDF) transporters of mesophilic and hyperthermophilic origin.

    Science.gov (United States)

    Goswami, Devrishi; Kaur, Jagdeep; Surade, Sachin; Grell, Ernst; Michel, Hartmut

    2012-07-01

    The members of the cation diffusion facilitator (CDF) family transport heavy metal ions and play an important function in zinc ion homeostasis of the cell. A recent structure of an Escherichia coli CDF transporter protein YiiP has revealed its dimeric nature and autoregulatory zinc transport mechanism. Here, we report the cloning and heterologous production of four different CDF transporters, two each from the pathogenic mesophilic bacterium Salmonella typhimurium and from the hyperthermophilic bacterium Aquifex aeolicus, in E. coli host cells. STM0758 of S. typhimurium was able to restore resistance to zinc ions when tested by complementation assays in the zinc-sensitive GG48 strain. Furthermore, copurification of bicistronically produced STM0758 and cross-linking experiments with the purified protein have revealed its possible oligomeric nature. The interaction between heavy metal ions and Aq_2073 of A. aeolicus was investigated by titration calorimetry. The entropy-driven, high-affinity binding of two Cd2+ and two Zn2+ per protein monomer with Kd values of around 100 nm and 1 μm, respectively, was observed. In addition, at least one more Zn2+ can be bound per monomer with low affinity. This low-affinity site is likely to possess a functional role contributing to Zn2+ transport across membranes.

  6. [Clinical evaluation of "All-on-Four" provisional prostheses reinforced with carbon fibers].

    Science.gov (United States)

    Li, Bei-bei; Lin, Ye; Cui, Hong-yan; Hao, Qiang; Xu, Jia-bin; Di, Ping

    2016-02-18

    To assess the clinical effects of carbon fiber reinforcement on the "All-on-Four" provisional prostheses. Provisional prostheses were divided into control group and carbon fiber reinforcing group according to whether carbon fiber reinforcement was used in the provisional prostheses base resin. In our study, a total of 60 patients (32 males and 28 females) with 71 provisional prostheses(28 maxilla and 43 mandible)were enrolled between April 2008 and December 2012 for control group; a total of 23 patients (13 males and 10 females) with 28 provisional prostheses (9 maxillas and 19 mandibles) were enrolled between January 2013 and March 2014 for carbon fiber reinforcing group. The information of provisional prostheses in the patients was recorded according to preoperative examination. We used the date of definitive prosthesis restoration as the cut-off point, observing whether fracture occurred on the provisional prostheses in the two groups. Additionally we observed whether fiber exposure occurred on the tissue surface of the provisional prostheses and caused mucosal irritation. The interface between the denture base resin and the fibers was examined using scanning electron microscopy (SEM). The age [(57.3 ± 10.1) years vs.(55.1 ± 11.4) years], gender (32 males and 28 females vs. 13 males and 10 females), maxilla and mandible distributions (28 maxillas and 43 mandibles vs. 9 maxillas and 19 mandibles), the number of extraction jaws (46 vs. 23), the average using time [(7.8 ± 1.3) months vs. (7.5 ± 1.1) months], and the opposing dentition distributions of provisional prostheses of the patients showed no significant differences between the control and reinforcing groups. There were 21(29.6%) fractures that occurred on the 71 provisional prostheses in the control group; there was no fracture that occurred on the 28 provisional prosthesesin the carbon fiber reinforcing group. The fracture rate of the carbon fiber reinforcing group was significantly lower than that of

  7. Calculation of thermodynamic functions of saturated solid solution of AgIn2Te3I compound in the Ag–In–Te–I system

    Directory of Open Access Journals (Sweden)

    Moroz Mykola

    2017-01-01

    Full Text Available Triangulation of Ag–In–Te–I system in the vicinity of AgIn2Te3I compound was investigated by X-ray diffraction and differential thermal analysis methods. The spatial position of the phase region AgIn2Te3I–InTe–Ag2Te–AgI regarding the figurative point of silver was used in order to write the equation of virtual potential-forming reaction. Potential-forming reaction was performed in electrochemical cell (ECC of the type (– C | Ag | Ag3GeS3I(Br glass | D | C (+ where C are inert (graphite electrodes; Ag and D are the electrodes of the ECC; D represents the alloy of four-phase region; Ag3GeS3I glass is a membrane with purely ionic Ag+ conductivity. Linear dependence of the EMF of cell on temperature in the range of 440−480 К was used to calculate the standard thermodynamic functions of saturated solid solution of AgIn2Te3I compound in Ag–In–Te–I system.

  8. Calculation of thermodynamic functions of saturated solid solution of AgIn2Te3I compound in the Ag-In-Te-I system

    Science.gov (United States)

    Moroz, Mykola; Prokhorenko, Sergiy; Prokhorenko, Myroslava; Reshetnyak, Oleksandr

    2017-01-01

    Triangulation of Ag-In-Te-I system in the vicinity of AgIn2Te3I compound was investigated by X-ray diffraction and differential thermal analysis methods. The spatial position of the phase region AgIn2Te3I-InTe-Ag2Te-AgI regarding the figurative point of silver was used in order to write the equation of virtual potential-forming reaction. Potential-forming reaction was performed in electrochemical cell (ECC) of the type (-) C | Ag | Ag3GeS3I(Br) glass | D | C (+) where C are inert (graphite) electrodes; Ag and D are the electrodes of the ECC; D represents the alloy of four-phase region; Ag3GeS3I glass is a membrane with purely ionic Ag+ conductivity). Linear dependence of the EMF of cell on temperature in the range of 440-480 K was used to calculate the standard thermodynamic functions of saturated solid solution of AgIn2Te3I compound in Ag-In-Te-I system.

  9. The new BMW 4-cylinder engine with valvetronic. Part 2. Thermodynamics and functional features; Der neue BMW Vierzylinder-Ottomotor mit Valvetronic. Teil 2. Thermodynamik und funktionale Eigenschaften

    Energy Technology Data Exchange (ETDEWEB)

    Liebl, J.; Poggel, J.; Klueting, M.; Missy, S. [BMW Group (Germany)

    2001-08-01

    The launch of the new 4-cylinder engines marks the first time that a technology aimed at the need to make an effective reduction in fleet consumption levels has been introduced to mass production. This is even more true since it will be used as a basic technology in other engine series manufactured by BMW and will not merely play an alibi role in niche products. In the difficult relationship between fuel consumption, emissions and performance, the new 4-cylinder engines do not accept compromises but set new standards. The development of this concept required completely new solutions in many areas. The first part of this article presented the concept and the design, while this second part deals with the thermodynamics and functional features of the new engine. (orig.) [German] Mit der Einfuehrung der neuen Vierzylindermotoren wird erstmals eine Technologie in die Grossserie eingefuehrt, die dem Anspruch einer wirkungsvollen Flottenverbrauchsreduzierung gerecht wird. Dies gilt umso mehr, da sie als Basistechnologie in weitere Motorbaureihen bei BMW Einzug halten wird und somit nicht nur Alibifunktion in Nischenprodukten uebernimmt. Im Spannungsfeld von Verbrauch, Emission und Fahrleistung werden mit den neuen Vierzylindermotoren keine Kompromisse eingegangen, sondern neue Massstaebe gesetzt. Die Entwicklung dieses Konzepts erforderte in vielen Bereichen voellig neue Loesungsansaetze. Im ersten Teil wurde das Konzept und der konstruktive Aufbau vorgestellt, der zweite Teil berichtet ueber die Thermodynamik und funktionale Eigenschaften des neuen Motors. (orig.)

  10. Thermodynamic Constraints in Using AuM (M = Fe, Co, Ni, and Mo) Alloys as N₂ Dissociation Catalysts: Functionalizing a Plasmon-Active Metal.

    Science.gov (United States)

    Martirez, John Mark P; Carter, Emily A

    2016-02-23

    The Haber-Bosch process for NH3 synthesis is arguably one of the greatest inventions of the 20th century, with a massive footprint in agriculture and, historically, warfare. Current catalysts for this reaction use Fe for N2 activation, conducted at high temperatures and pressures to improve conversion rate and efficiency. A recent finding shows that plasmonic metal nanoparticles can either generate highly reactive electrons and holes or induce resonant surface excitations through plasmonic decay, which catalyze dissociation and redox reactions under mild conditions. It is therefore appealing to consider AuM (M = Fe, Co, Ni, and Mo) alloys to combine the strongly plasmonic nature of Au and the catalytic nature of M metals toward N2 dissociation, which together might facilitate ammonia production. To this end, through density functional theory, we (i) explore the feasibility of forming these surface alloys, (ii) find a pathway that may stabilize/deactivate surface M substituents during fabrication, and (iii) define a complementary route to reactivate them under operational conditions. Finally, we evaluate their reactivity toward N2, as well as their ability to support a pathway for N2 dissociation with a low thermodynamic barrier. We find that AuFe possesses similar appealing qualities, including relative stability with respect to phase separation, reversibility of Fe oxidation and reduction, and reactivity toward N2. While AuMo achieves the best affinity toward N2, its strong propensity toward oxidation could greatly limit its use.

  11. Thermodynamics of geothermal fluids

    Energy Technology Data Exchange (ETDEWEB)

    Rogers, P.S.Z.

    1981-03-01

    A model to predict the thermodynamic properties of geothermal brines, based on a minimum amount of experimental data on a few key systems, is tested. Volumetric properties of aqueous sodium chloride, taken from the literature, are represented by a parametric equation over the range 0 to 300{sup 0}C and 1 bar to 1 kbar. Density measurements at 20 bar needed to complete the volumetric description also are presented. The pressure dependence of activity and thermal properties, derived from the volumetric equation, can be used to complete an equation of state for sodium chloride solutions. A flow calorimeter, used to obtain heat capacity data at high temperatures and pressures, is described. Heat capacity measurements, from 30 to 200{sup 0}C and 1 bar to 200 bar, are used to derive values for the activity coefficient and other thermodynamic properties of sodium sulfate solutions as a function of temperature. Literature data on the solubility of gypsum in mixed electrolyte solutions have been used to evaluate model parameters for calculating gypsum solubility in seawater and natural brines. Predictions of strontium and barium sulfate solubility in seawater also are given.

  12. Twenty lectures on thermodynamics

    CERN Document Server

    Buchdahl, H A

    2013-01-01

    Twenty Lectures on Thermodynamics is a course of lectures, parts of which the author has given various times over the last few years. The book gives the readers a bird's eye view of phenomenological and statistical thermodynamics. The book covers many areas in thermodynamics such as states and transition; adiabatic isolation; irreversibility; the first, second, third and Zeroth laws of thermodynamics; entropy and entropy law; the idea of the application of thermodynamics; pseudo-states; the quantum-static al canonical and grand canonical ensembles; and semi-classical gaseous systems. The text

  13. Introduction to applied thermodynamics

    CERN Document Server

    Helsdon, R M; Walker, G E

    1965-01-01

    Introduction to Applied Thermodynamics is an introductory text on applied thermodynamics and covers topics ranging from energy and temperature to reversibility and entropy, the first and second laws of thermodynamics, and the properties of ideal gases. Standard air cycles and the thermodynamic properties of pure substances are also discussed, together with gas compressors, combustion, and psychrometry. This volume is comprised of 16 chapters and begins with an overview of the concept of energy as well as the macroscopic and molecular approaches to thermodynamics. The following chapters focus o

  14. CO2capture performance of bi-functional activated bleaching earth modified with basic-alcoholic solution and functionalization with monoethanolamine: isotherms, kinetics and thermodynamics.

    Science.gov (United States)

    Pongstabodee, Sangobtip; Pornaroontham, Phuwadej; Pintuyothin, Nuthapol; Pootrakulchote, Nuttapol; Thouchprasitchai, Nutthavich

    2016-10-01

    CO 2 capture performance of bifunctional activated bleaching earth (ABE) was investigated at atmospheric pressure. The sorbents were characterized by means of X-ray diffraction (XRD), Brunauer-Emmett-Teller (BET), Caron-Hydrogen-Nitrogen analysis (CHN), Fourier transform infrared (FT-IR) and thermal gravimetric analysis (TGA). The CO 2 capacity was enhanced via basic-modification and monoethanolamine (MEA) loading of the ABE sorbent to obtain a bifunctional surface property. Here, basic-modified calcined ABE with a 30wt.% MEA loading (SAB-30) showed the highest CO 2 capture capacity, but this was decreased with excess MEA loading (>30wt.%). At a 10% (V/V) initial CO 2 concentration feed, the maximum capacity of SAB-30 increased from 2.71mmol/g at 30°C (without adding moisture to the feed) to 3.3mmol/g at 50°C when adding 10% (V/V) moisture to the feed. Increasing the moisture concentration further reduced the maximum CO 2 capacity due to the blocking effect of the excess moisture on the sorbent surface. However, SAB-30 could completely capture CO 2 even in a 100% (V/V) initial CO 2 concentration feed. A maximum CO 2 capacity of 5.7mmol/g for SAB-30 was achieved at 30°C. Varying the ratio of sorbent weight to total flow rate of the gas stream had no discernible effect on the equilibrium CO 2 capture capacity. Avrami's equation and Toth's isotherm model provided a good fitting for the data and suggested the presence of more than one reaction pathway in the CO 2 capture process and the heterogeneous adsorption surface of SAB-30. Thermodynamics studies revealed that CO 2 capture on the bifunctional SAB-30 is feasible, spontaneous and exothermic in nature. Copyright © 2016. Published by Elsevier B.V.

  15. VSRR - State and National Provisional Counts for Live Births, Deaths, and Infant Deaths

    Data.gov (United States)

    U.S. Department of Health & Human Services — NOTES: Figures include all revisions received from the states and, therefore, may differ from those previously published. Data are provisional and are subject to...

  16. A provisional gene regulatory atlas for mouse heart development.

    Science.gov (United States)

    Chen, Hailin; VanBuren, Vincent

    2014-01-01

    Congenital Heart Disease (CHD) is one of the most common birth defects. Elucidating the molecular mechanisms underlying normal cardiac development is an important step towards early identification of abnormalities during the developmental program and towards the creation of early intervention strategies. We developed a novel computational strategy for leveraging high-content data sets, including a large selection of microarray data associated with mouse cardiac development, mouse genome sequence, ChIP-seq data of selected mouse transcription factors and Y2H data of mouse protein-protein interactions, to infer the active transcriptional regulatory network of mouse cardiac development. We identified phase-specific expression activity for 765 overlapping gene co-expression modules that were defined for obtained cardiac lineage microarray data. For each co-expression module, we identified the phase of cardiac development where gene expression for that module was higher than other phases. Co-expression modules were found to be consistent with biological pathway knowledge in Wikipathways, and met expectations for enrichment of pathways involved in heart lineage development. Over 359,000 transcription factor-target relationships were inferred by analyzing the promoter sequences within each gene module for overrepresentation against the JASPAR database of Transcription Factor Binding Site (TFBS) motifs. The provisional regulatory network will provide a framework of studying the genetic basis of CHD.

  17. A provisional gene regulatory atlas for mouse heart development.

    Directory of Open Access Journals (Sweden)

    Hailin Chen

    Full Text Available Congenital Heart Disease (CHD is one of the most common birth defects. Elucidating the molecular mechanisms underlying normal cardiac development is an important step towards early identification of abnormalities during the developmental program and towards the creation of early intervention strategies. We developed a novel computational strategy for leveraging high-content data sets, including a large selection of microarray data associated with mouse cardiac development, mouse genome sequence, ChIP-seq data of selected mouse transcription factors and Y2H data of mouse protein-protein interactions, to infer the active transcriptional regulatory network of mouse cardiac development. We identified phase-specific expression activity for 765 overlapping gene co-expression modules that were defined for obtained cardiac lineage microarray data. For each co-expression module, we identified the phase of cardiac development where gene expression for that module was higher than other phases. Co-expression modules were found to be consistent with biological pathway knowledge in Wikipathways, and met expectations for enrichment of pathways involved in heart lineage development. Over 359,000 transcription factor-target relationships were inferred by analyzing the promoter sequences within each gene module for overrepresentation against the JASPAR database of Transcription Factor Binding Site (TFBS motifs. The provisional regulatory network will provide a framework of studying the genetic basis of CHD.

  18. Effect of nightguard vital bleaching gel on the color stability of provisional restorative materials

    OpenAIRE

    Salwa Omar Bajunaid

    2016-01-01

    Purpose: To assess the hypothesis that there was no difference in effect of 10% and 15% tooth bleaching agents on color stability of materials used for provisional fixed dental prosthesis. Methodology: Fifteen samples from two materials used for provisional fixed dental prosthesis: methacrylate-based and composite-based materials and 15 preformed polycarbonate crowns soaked in bleaching gel or distilled water. Spectrophotometer recorded color of specimens at baseline, after 3, 7, and 14 d...

  19. Evaluation of surface physical properties of acrylic resins for provisional prosthesis

    OpenAIRE

    Sérgio Paulo Hilgenberg; Emigdio Enrique Orellana-Jimenez; Wilmer Fabian Sepúlveda-Navarro; Beatriz Elena Arana-Correa; Dario César Teixeira Alves; Nara Hellen Campanha

    2008-01-01

    Acrylic resins used for provisional prostheses should have satisfactory superficial characteristics in order to ensure gingival health and low bacterial attachment. The purpose of the present study was to evaluate the superficial roughness and contact angle after two types of polishing and the Vickers hardness of three acrylic resins (Duralay - G1, Dencrilay - G2, and Dencor - G3), all shade 66, indicated for provisional fixed prostheses. Five 20 x 3 ± 1 mm diameter discoid specimens were obt...

  20. In Vitro Fit and Cementation Resistance of Provisional Crowns for Single Implant-Supported Restorations

    OpenAIRE

    Moris,Izabela Cristina Maurício; Oliveira,Juliana Elias de; Faria,Adriana Cláudia Lapria; Ribeiro,Ricardo Faria; Rodrigues,Renata Cristina Silveira

    2015-01-01

    Abstract: This study aimed to verify marginal fit and the effect of cement film thickness standardization on retention of provisional crowns made with prefabricated acrylic cylinders on abutments, using two temporary luting agents subjected or not to mechanical cycling. Provisional crowns were made from bis-acryl (Luxatemp Fluorescence) or methyl methacrylate (Duralay) resins on acrylic cylinders and marginal fit and cement film thickness were evaluated. For retention evaluation, crowns were ...

  1. An introduction to equilibrium thermodynamics

    CERN Document Server

    Morrill, Bernard; Hartnett, James P; Hughes, William F

    1973-01-01

    An Introduction to Equilibrium Thermodynamics discusses classical thermodynamics and irreversible thermodynamics. It introduces the laws of thermodynamics and the connection between statistical concepts and observable macroscopic properties of a thermodynamic system. Chapter 1 discusses the first law of thermodynamics while Chapters 2 through 4 deal with statistical concepts. The succeeding chapters describe the link between entropy and the reversible heat process concept of entropy; the second law of thermodynamics; Legendre transformations and Jacobian algebra. Finally, Chapter 10 provides a

  2. Thermodynamics of Bioreactions.

    Science.gov (United States)

    Held, Christoph; Sadowski, Gabriele

    2016-06-07

    Thermodynamic principles have been applied to enzyme-catalyzed reactions since the beginning of the 1930s in an attempt to understand metabolic pathways. Currently, thermodynamics is also applied to the design and analysis of biotechnological processes. The key thermodynamic quantity is the Gibbs energy of reaction, which must be negative for a reaction to occur spontaneously. However, the application of thermodynamic feasibility studies sometimes yields positive Gibbs energies of reaction even for reactions that are known to occur spontaneously, such as glycolysis. This article reviews the application of thermodynamics in enzyme-catalyzed reactions. It summarizes the basic thermodynamic relationships used for describing the Gibbs energy of reaction and also refers to the nonuniform application of these relationships in the literature. The review summarizes state-of-the-art approaches that describe the influence of temperature, pH, electrolytes, solvents, and concentrations of reacting agents on the Gibbs energy of reaction and, therefore, on the feasibility and yield of biological reactions.

  3. “Covalent Hydration” Reactions in Model Monomeric Ru 2,2'-Bipyridine Complexes: Thermodynamic Favorability as a Function of Metal Oxidation and Overall Spin States

    Energy Technology Data Exchange (ETDEWEB)

    Ozkanlar, Abdullah; Cape, Jonathan L.; Hurst, James K.; Clark, Aurora E.

    2011-09-05

    Density functional theory (DFT) has been used to investigate the plausibility of water addition to the simple mononuclear ruthenium complexes, [(NH{sub 3}){sub 3}(bpy)Ru=O]{sup 2+}/{sup 3+} and [(NH{sub 3}){sub 3}(bpy)RuOH]{sup 3+}, in which the OH fragment adds to the 2,2{prime}-bipyridine (bpy) ligand. Activation of bpy toward water addition has frequently been postulated within the literature, although there exists little definitive experimental evidence for this type of 'covalent hydration'. In this study, we examine the energetic dependence of the reaction upon metal oxidation state, overall spin state of the complex, as well as selectivity for various positions on the bipyridine ring. The thermodynamic favorability is found to be highly dependent upon all three parameters, with free energies of reaction that span favorable and unfavorable regimes. Aqueous addition to [(NH{sub 3}){sub 3}(bpy)Ru=O]{sup 3+} was found to be highly favorable for the S = 1/2 state, while reduction of the formal oxidation state on the metal center makes the reaction highly unfavorable. Examination of both facial and meridional isomers reveals that when bipyridine occupies the position trans to the ruthenyl oxo atom, reactivity toward OH addition decreases and the site preferences are altered. The electronic structure and spectroscopic signatures (EPR parameters and simulated spectra) have been determined to aid in recognition of 'covalent hydration' in experimental systems. EPR parameters are found to uniquely characterize the position of the OH addition to the bpy as well as the overall spin state of the system.

  4. Diglycolamide-functionalized calix[4]arenes showing unusual complexation of actinide ions in room temperature ionic liquids: role of ligand structure, radiolytic stability, emission spectroscopy, and thermodynamic studies.

    Science.gov (United States)

    Mohapatra, Prasanta K; Sengupta, Arijit; Iqbal, Mudassir; Huskens, Jurriaan; Verboom, Willem

    2013-03-04

    Diglycolamide-functionalized calix[4]arenes (C4DGAs) with varying structural modifications were evaluated for actinide complexation from their extraction behavior toward actinide ions such as UO2(2+), Pu(4+), PuO2(2+), and Am(3+) in the room temperature ionic liquid (RTIL) 1-n-octyl-3-methylimidazolium bis(trifluoromethane)sulfonamide (C8mimNTf2). The formation constants were calculated for Am(3+) which showed a significant role of ligand structure, nature of substituents, and spacer length. Although the alkyl substituents on the amidic nitrogen increase the extraction efficiency of americium at lower acidity because of the inductive effect of the alkyl groups, at higher acidity the steric crowding around the ligating site determines the extraction efficiency. All C4DGAs formed 1:1 complexes with Am(3+) while for the analogous Eu(3+) complexes no inner sphere water molecules were detected and the asymmetry of the metal ligand complex differed from one another as proved by time-resolved laser induced fluorescence spectroscopy (TRLIFS). Thermodynamic studies indicated that the extraction process, predominant by the Am(3+)-C4DGA complexation reaction, is exothermic. The unique role of the medium on Am(3+) complexation with the C4DGA molecules with varying spacer length, L-IV and L-V, was noticed for the first time with a reversal in the trend observed in the RTIL compared to that seen in a nonpolar molecular diluent like n-dodecane. Various factors leading to a more preorganized structure were responsible for favorable metal ion complexation. The solvent systems show promise to be employed for nuclear waste remediation, and sustainability options were evaluated from radiolytic stability as well as stripping studies.

  5. On thermodynamics and gravity

    Science.gov (United States)

    Nagle, Ian

    2017-09-01

    A new entropic gravity inspired derivation of general relativity from thermodynamics is presented. This generalizes the "Thermodynamics of Spacetime" approach by T. Jacobson, which relies on the null Raychaudhuri evolution equation. Here the rest of the first law of thermodynamics is incorporated by using the null Damour-Navier-Stokes equation, known from the membrane paradigm for describing the tangential flow of deformations along a horizon.

  6. Stochastic Thermodynamics of Learning

    Science.gov (United States)

    Goldt, Sebastian; Seifert, Udo

    2017-01-01

    Virtually every organism gathers information about its noisy environment and builds models from those data, mostly using neural networks. Here, we use stochastic thermodynamics to analyze the learning of a classification rule by a neural network. We show that the information acquired by the network is bounded by the thermodynamic cost of learning and introduce a learning efficiency η ≤1 . We discuss the conditions for optimal learning and analyze Hebbian learning in the thermodynamic limit.

  7. Methods of thermodynamics

    CERN Document Server

    Reiss, Howard

    1997-01-01

    Since there is no shortage of excellent general books on elementary thermodynamics, this book takes a different approach, focusing attention on the problem areas of understanding of concept and especially on the overwhelming but usually hidden role of ""constraints"" in thermodynamics, as well as on the lucid exposition of the significance, construction, and use (in the case of arbitrary systems) of the thermodynamic potential. It will be especially useful as an auxiliary text to be used along with any standard treatment.Unlike some texts, Methods of Thermodynamics does not use statistical m

  8. Molecular characterization of serologically atypical provisional serovars of Shigella isolates from Kolkata, India.

    Science.gov (United States)

    Dutta, Shanta; Jain, Priyanka; Nandy, Suman; Matsushita, Shigeru; Yoshida, Shin-ichi

    2014-12-01

    During 2000-2004, 13 Shigella strains that were untypable by commercially available antisera were isolated from children Shigella dysenteriae provisional serovar 204/96 (n = 3), Shigella dysenteriae provisional serovar E23507 (n = 1), Shigella dysenteriae provisional serovar I9809-73 (n = 1), Shigella dysenteriae provisional serovar 93-119 (n = 1), Shigella flexneri provisional serovar 88-893 (n = 6) and Shigella boydii provisional serovar E16553 (n = 1). In this study, characterization of those provisional serovars of Shigella was performed with respect to their antimicrobial resistance, plasmids, virulence genes and PFGE profiles. The drug resistant strains (n = 10) of Shigella identified in this study possessed various antibiotic resistance genetic markers like catA (for chloramphenicol resistance); tetA and tetB (for tetracycline resistance); dfrA1 and sul2 (for co-trimoxazole resistance); aadA1, strA and strB (for streptomycin resistance) and blaOXA-1 (for ampicillin resistance). Class 1 and/or class 2 integrons were present in eight resistant strains. Three study strains were pan-susceptible. A single mutation in the gyrA gene (serine to leucine at codon 83) was present in four quinolone resistant strains. The virulence gene ipaH (invasion plasmid antigen H) was uniformly present in all strains in this study, but the stx (Shiga toxin) and set1 (Shigella enterotoxin 1) genes were absent. Other virulence genes like ial (invasion associated locus) and sen (Shigella enterotoxin 2) were occasionally present. A large plasmid of 212 kb and of incompatibility type IncFIIA was present in the majority of the strains (n = 10) and diversity was noticed in the smaller plasmid profiles of these strains even within the same provisional serovars. PFGE profile analysis showed the presence of multiple unrelated clones among the isolates of provisional Shigella serovars. To the best of our knowledge, this is the first report on the phenotypic and

  9. Developing a provisional and national renal disease registry for Iran

    Directory of Open Access Journals (Sweden)

    Sima Ajami

    2015-01-01

    Full Text Available Background: Disease registry is a database that includes information about people suffering a special kind of disease. The aim of this study was to first identify and compare the National Renal Disease Registry (NRDR characteristics in some countries with Iran; and second, develop a provisional and NRDR for Iran. Materials and Methods: Retrieval of data of the NRDR was performed by scholars responsible in related agencies, including the Ministry of Health and Medical Education, Renal Disease charity, and data registries in the United States, United Kingdom, Malaysia, and Iran. This research was applied, and the study was descriptive-comparative. The study population consisted of the NRDR in selected countries in which data were collected by forms that were designed according to the study objectives. Sources of data were researchers, articles, books, journals, databases, websites, related documents, and people who are active in this regard, and related agencies, including the Ministry of Health and Medical Education, and patient support charity. The researchers collected data for each country based on the study objectives and then put them in comparative tables. Data were analyzed by descriptive, comparative, and theoretical methods. Results: Most of the renal transplant teams report their own results as a single center experiences. America and Britain have a preeminent national registry of renal disease compared to other countries. Conclusion: Given that control, prevention, and treatment of chronic renal diseases incur high expenses and the disease is one of leading mortality factors in Iran and across the world and since national registry system for chronic renal diseases can provide better tools and strategies to manage and evaluate patients′ characteristics as well as risk factors which eventually leads to making better decisions.

  10. Statistical Thermodynamics of Economic Systems

    Directory of Open Access Journals (Sweden)

    Hernando Quevedo

    2011-01-01

    Full Text Available We formulate the thermodynamics of economic systems in terms of an arbitrary probability distribution for a conserved economic quantity. As in statistical physics, thermodynamic macroeconomic variables emerge as the mean value of microeconomic variables, and their determination is reduced to the computation of the partition function, starting from an arbitrary function. Explicit hypothetical examples are given which include linear and nonlinear economic systems as well as multiplicative systems such as those dominated by a Pareto law distribution. It is shown that the macroeconomic variables can be drastically changed by choosing the microeconomic variables in an appropriate manner. We propose to use the formalism of phase transitions to study severe changes of macroeconomic variables.

  11. Thermodynamic and Quantum Thermodynamic Analyses of Brownian Movement

    OpenAIRE

    Gyftopoulos, Elias P.

    2006-01-01

    Thermodynamic and quantum thermodynamic analyses of Brownian movement of a solvent and a colloid passing through neutral thermodynamic equilibrium states only. It is shown that Brownian motors and E. coli do not represent Brownian movement.

  12. The management of an edentulous maxilla using a CAD/CAM-guided immediately loaded provisional implant prosthesis with screw-retained and cement-retained abutments: a clinical report.

    Science.gov (United States)

    Tee-Khin, Neo; Cheng, Ansgar C; Lee, Helena; Wee, Alvin G

    2009-12-01

    Functional rehabilitation of edentulous jaws using a CAD/CAM-guided implant protocol is commonly recommended as a definitive treatment modality. A patient with an edentulous maxilla received 7 endosseous implants using a CAD/CAM surgical template. A provisional maxillary acrylic resin fixed complete denture was connected immediately after implant placement using a combination of screw-retained and cement-retained abutments.

  13. Thermodynamics of freezing and melting

    OpenAIRE

    Pedersen, Ulf Rørbæk; Costigliola, Lorenzo; Bailey, Nicholas; Schrøder, Thomas; Dyre, Jeppe C.

    2016-01-01

    Although the freezing of liquids and melting of crystals are fundamental for many areas of the sciences, even simple properties like the temperature?pressure relation along the melting line cannot be predicted today. Here we present a theory in which properties of the coexisting crystal and liquid phases at a single thermodynamic state point provide the basis for calculating the pressure, density and entropy of fusion as functions of temperature along the melting line, as well as the variatio...

  14. Thermodynamic properties of sea air

    Directory of Open Access Journals (Sweden)

    R. Feistel

    2010-02-01

    Full Text Available Very accurate thermodynamic potential functions are available for fluid water, ice, seawater and humid air covering wide ranges of temperature and pressure conditions. They permit the consistent computation of all equilibrium properties as, for example, required for coupled atmosphere-ocean models or the analysis of observational or experimental data. With the exception of humid air, these potential functions are already formulated as international standards released by the International Association for the Properties of Water and Steam (IAPWS, and have been adopted in 2009 for oceanography by IOC/UNESCO.

    In this paper, we derive a collection of formulas for important quantities expressed in terms of the thermodynamic potentials, valid for typical phase transitions and composite systems of humid air and water/ice/seawater. Particular attention is given to equilibria between seawater and humid air, referred to as "sea air" here. In a related initiative, these formulas will soon be implemented in a source-code library for easy practical use. The library is primarily aimed at oceanographic applications but will be relevant to air-sea interaction and meteorology as well.

    The formulas provided are valid for any consistent set of suitable thermodynamic potential functions. Here we adopt potential functions from previous publications in which they are constructed from theoretical laws and empirical data; they are briefly summarized in the appendix. The formulas make use of the full accuracy of these thermodynamic potentials, without additional approximations or empirical coefficients. They are expressed in the temperature scale ITS-90 and the 2008 Reference-Composition Salinity Scale.

  15. Chiral thermodynamics of nuclear matter

    Energy Technology Data Exchange (ETDEWEB)

    Fiorilla, Salvatore

    2012-10-23

    The equation of state of nuclear matter is calculated at finite temperature in the framework of in-medium chiral perturbation theory up to three-loop order. The dependence of its thermodynamic properties on the isospin-asymmetry is investigated. The chiral quark condensate is evaluated for symmetric nuclear matter. Its behaviour as a function of density and temperature sets important nuclear physics constraints for the QCD phase diagram.

  16. Thermodynamic DFT analysis of natural gas.

    Science.gov (United States)

    Neto, Abel F G; Huda, Muhammad N; Marques, Francisco C; Borges, Rosivaldo S; Neto, Antonio M J C

    2017-08-01

    Density functional theory was performed for thermodynamic predictions on natural gas, whose B3LYP/6-311++G(d,p), B3LYP/6-31+G(d), CBS-QB3, G3, and G4 methods were applied. Additionally, we carried out thermodynamic predictions using G3/G4 averaged. The calculations were performed for each major component of seven kinds of natural gas and to their respective air + natural gas mixtures at a thermal equilibrium between room temperature and the initial temperature of a combustion chamber during the injection stage. The following thermodynamic properties were obtained: internal energy, enthalpy, Gibbs free energy and entropy, which enabled us to investigate the thermal resistance of fuels. Also, we estimated an important parameter, namely, the specific heat ratio of each natural gas; this allowed us to compare the results with the empirical functions of these parameters, where the B3LYP/6-311++G(d,p) and G3/G4 methods showed better agreements. In addition, relevant information on the thermal and mechanic resistance of natural gases were investigated, as well as the standard thermodynamic properties for the combustion of natural gas. Thus, we show that density functional theory can be useful for predicting the thermodynamic properties of natural gas, enabling the production of more efficient compositions for the investigated fuels. Graphical abstract Investigation of the thermodynamic properties of natural gas through the canonical ensemble model and the density functional theory.

  17. Provisional in-silico biopharmaceutics classification (BCS to guide oral drug product development

    Directory of Open Access Journals (Sweden)

    Wolk O

    2014-09-01

    Full Text Available Omri Wolk, Riad Agbaria, Arik Dahan Department of Clinical Pharmacology, School of Pharmacy, Faculty of Health Sciences, Ben-Gurion University of the Negev, Beer-Sheva, Israel Abstract: The main objective of this work was to investigate in-silico predictions of physicochemical properties, in order to guide oral drug development by provisional biopharmaceutics classification system (BCS. Four in-silico methods were used to estimate LogP: group contribution (CLogP using two different software programs, atom contribution (ALogP, and element contribution (KLogP. The correlations (r2 of CLogP, ALogP and KLogP versus measured LogP data were 0.97, 0.82, and 0.71, respectively. The classification of drugs with reported intestinal permeability in humans was correct for 64.3%–72.4% of the 29 drugs on the dataset, and for 81.82%–90.91% of the 22 drugs that are passively absorbed using the different in-silico algorithms. Similar permeability classification was obtained with the various in-silico methods. The in-silico calculations, along with experimental melting points, were then incorporated into a thermodynamic equation for solubility estimations that largely matched the reference solubility values. It was revealed that the effect of melting point on the solubility is minor compared to the partition coefficient, and an average melting point (162.7°C could replace the experimental values, with similar results. The in-silico methods classified 20.76% (±3.07% as Class 1, 41.51% (±3.32% as Class 2, 30.49% (±4.47% as Class 3, and 6.27% (±4.39% as Class 4. In conclusion, in-silico methods can be used for BCS classification of drugs in early development, from merely their molecular formula and without foreknowledge of their chemical structure, which will allow for the improved selection, engineering, and developability of candidates. These in-silico methods could enhance success rates, reduce costs, and accelerate oral drug products development

  18. A study on provisional cements, cementation techniques, and their effects on bonding of porcelain laminate veneers.

    Science.gov (United States)

    Vinod Kumar, G; Soorya Poduval, T; Bipin Reddy; Shesha Reddy, P

    2014-03-01

    Minimal tooth preparation is required for porcelain laminate veneers, but interim restorations are a must to protect their teeth against thermal insult, chemical irritation, and to provide aesthetics. Cement remaining after the removal of the provisional restoration can impair the etching quality of the tooth surface and fit and final bonding of the porcelain laminate veneer. This in vitro study examined the tooth surface for remaining debris of cement after removal of a provisional restoration. Determine the presence of cement debris on prepared tooth surface subsequent to the removal of provisional restoration. Determine the cement with the least residue following the cleansing procedures. Determine the effect of smear layer on the amount of residual luting cement. Eighty-four extracted natural anterior teeth were prepared for porcelain laminate veneers. For half of the teeth, the smear layer was removed before luting provisional restorations. Veneer provisional restorations were fabricated and luted to teeth with six bonding methods: varnish combined with glass ionomer cement (GIC), varnish combined with resin modified GIC, varnish, spot etching combined with dual-cure luting cement, adhesive combined with GIC, adhesive combined with resin modified GIC, and adhesive, spot etching combined with dual-cure luting cement. After removal of provisional restorations 1 week later, the tooth surface was examined for residual luting material with SEM. Traces of cement debris were found on all the prepared teeth surfaces for all six groups which were cemented with different methods. Cement debris was seen on teeth subsequent to the removal of provisional's. Dual-cure cement had the least residue following the cleansing procedures. Presence of smear layer had no statistical significance in comparison with cement residue. With the use of adhesive the cement debris was always found to be more than with the use of varnish. GIC showed maximum residual cement followed by dual-cure.

  19. Thermodynamics and heat power

    CERN Document Server

    Granet, Irving

    2014-01-01

    Fundamental ConceptsIntroductionThermodynamic SystemsTemperatureForce and MassElementary Kinetic Theory of GasesPressureReviewKey TermsEquations Developed in This ChapterQuestionsProblemsWork, Energy, and HeatIntroductionWorkEnergyInternal EnergyPotential EnergyKinetic EnergyHeatFlow WorkNonflow WorkReviewKey TermsEquations Developed in This ChapterQuestionsProblemsFirst Law of ThermodynamicsIntroductionFirst Law of ThermodynamicsNonflow SystemSteady-Flow SystemApplications of First Law of ThermodynamicsReviewKey TermsEquations Developed in This ChapterQuestionsProblemsThe Second Law of ThermodynamicsIntroductionReversibility-Second Law of ThermodynamicsThe Carnot CycleEntropyReviewKey TermsEquations Developed in This ChapterQuestionsProblemsProperties of Liquids and GasesIntroductionLiquids and VaporsThermodynamic Properties of SteamComputerized PropertiesThermodynamic DiagramsProcessesReviewKey TermsEquations Developed in This ChapterQuestionsProblemsThe Ideal GasIntroductionBasic ConsiderationsSpecific Hea...

  20. Tables of thermodynamic properties of sodium

    Energy Technology Data Exchange (ETDEWEB)

    Fink, J.K.

    1982-06-01

    The thermodynamic properties of saturated sodium, superheated sodium, and subcooled sodium are tabulated as a function of temperature. The temperature ranges are 380 to 2508 K for saturated sodium, 500 to 2500 K for subcooled sodium, and 400 to 1600 K for superheated sodium. Tabulated thermodynamic properties are enthalpy, heat capacity, pressure, entropy, density, instantaneous thermal expansion coefficient, compressibility, and thermal pressure coefficient. Tables are given in SI units and cgs units.

  1. Chemical engineering and thermodynamics using Mat lab

    Energy Technology Data Exchange (ETDEWEB)

    Kim Heon; Kim, Moon Gap; Lee, Hak Yeong; Yeo, Yeong Gu; Ham, Seong Won

    2002-02-15

    This book consists of twelve chapters and four appendixes about chemical engineering and thermodynamics using Mat lab, which deals with introduction, energy budget, entropy, thermodynamics process, generalization on any fluid, engineering equation of state for PVT properties, deviation of the function, phase equilibrium of pure fluid, basic of multicomponent, phase equilibrium of compound by state equation, activity model and reaction system. The appendixes is about summary of computer program, related mathematical formula and material property of pure component.

  2. Molecular thermodynamics using fluctuation solution theory

    DEFF Research Database (Denmark)

    Ellegaard, Martin Dela

    to relevant experimental data is limited. This thesis addresses the issue of generating and using simple thermodynamic models within a rigorous statistical mechanical framework, the so-called fluctuation solution theory, from which relations connecting properties and phase equilibria can be obtained....... The framework relates thermodynamic variables to molecular pair correlation functions of liquid mixtures. In this thesis, application of the framework is illustrated using two approaches: 1. Solubilities of solid solutes in mixed solvent systems are determined from fluctuation solution theory application...

  3. Effect of different provisional cement remnant cleaning procedures including Er:YAG laser on shear bond strength of ceramics

    OpenAIRE

    Zortuk, Mustafa; Gumus, Hasan Onder; Kilinc, Halil Ibrahim; Tuncdemir, Ali Riza

    2012-01-01

    PURPOSE The purpose of this study was to evaluate the effect of provisional cement removal by different dentin cleaning protocols (dental explorer, pumice, cleaning bur, Er:YAG laser) on the shear bond strength between ceramic and dentin. MATERIALS AND METHODS In total, 36 caries-free unrestored human third molars were selected as tooth specimens. Provisional restorations were fabricated and cemented with eugenol-free provisional cement. Then, disc-shaped ceramic specimens were fabricated and...

  4. Equilibrium thermodynamics - Callen's postulational approach

    NARCIS (Netherlands)

    Jongschaap, R.J.J.; Öttinger, Hans Christian

    2001-01-01

    In order to provide the background for nonequilibrium thermodynamics, we outline the fundamentals of equilibrium thermodynamics. Equilibrium thermodynamics must not only be obtained as a special case of any acceptable nonequilibrium generalization but, through its shining example, it also elucidates

  5. Thermodynamics an engineering approach

    CERN Document Server

    Cengel, Yunus A

    2014-01-01

    Thermodynamics, An Engineering Approach, eighth edition, covers the basic principles of thermodynamics while presenting a wealth of real-world engineering examples so students get a feel for how thermodynamics is applied in engineering practice. This text helps students develop an intuitive understanding by emphasizing the physics and physical arguments. Cengel and Boles explore the various facets of thermodynamics through careful explanations of concepts and use of numerous practical examples and figures, having students develop necessary skills to bridge the gap between knowledge and the confidence to properly apply their knowledge. McGraw-Hill is proud to offer Connect with the eighth edition of Cengel/Boles, Thermodynamics, An Engineering Approach. This innovative and powerful new system helps your students learn more efficiently and gives you the ability to assign homework problems simply and easily. Problems are graded automatically, and the results are recorded immediately. Track individual stude...

  6. Thermodynamics of complexity

    DEFF Research Database (Denmark)

    Westerhoff, Hans V.; Jensen, Peter Ruhdal; Snoep, Jacky L.

    1998-01-01

    Thermodynamics has always been a remarkable science in that it studies macroscopic properties that are only partially determined by the properties of individual molecules. Entropy and free energy only exist in constellations of more than a single molecule (degree of freedom). They are the so...... understanding of this BioComplexity, modem thermodynamic concepts and methods (nonequilibrium thermodynamics, metabolic and hierarchical control analysis) will be needed. We shall propose to redefine nonequilibrium thermodynamics as: The science that aims at understanding the behaviour of nonequilibrium systems...... by taking into account both the molecular properties and the emergent properties that are due to (dys)organisation. This redefinition will free nonequilibrium thermodynamics from the limitations imposed by earlier near-equilibrium assumptions, resolve the duality with kinetics, and bridge the apparent gap...

  7. Optimizing anterior esthetics of a single-tooth implant through socket augmentation and immediate provisionalization: A case report with 7-year follow-up

    Directory of Open Access Journals (Sweden)

    Po-Sung Fu

    2012-10-01

    Full Text Available Tooth extraction inevitably accompanies alveolar ridge resorption with loss of pre-existing tissue morphology. Replacing missing teeth with dental implants has become popular, but restoring anterior teeth with implant-supported restorations is a technique-sensitive task and poses challenges for dentists. With the progress of implant dentistry, the demand for optimal esthetics has become linked with the desire for faster, easier techniques that shorten treatment time and also satisfy patients. Immediate provisionalization of a single-tooth implant provides significant benefits compared with traditional delayed protocols, such as aiding the contouring of peri-implant soft tissue and enhancing patient comfort and satisfaction. This article describes a meticulous approach to a hopeless maxillary central incisor with root fracture. The defect in the extraction socket was reconstructed using autogenous bone harvested from the chin. Four months later, an implant was installed and immediately restored. After another healing period of 6 months, the peri-implant soft tissue had been shaped and matured according to the contours of the provisional restoration. The emergence profile was used to duplicate the definitive restoration. Peri-implant esthetics was achieved through socket augmentation and immediate provisionalization of the implant. This treatment modality attained predictable and maintainable outcomes, both functionally and esthetically.

  8. Mechanical properties of four methylmethacrylate-based resins for provisional fixed restorations.

    Science.gov (United States)

    Hernandez, E P; Oshida, Y; Platt, J A; Andres, C J; Barco, M T; Brown, D T

    2004-01-01

    The use of a provisional restoration is an important phase in the treatment of the dental prosthetic patient. A good provisional restoration should satisfy the following requirements: pulpal protection, positional stability, ease in cleaning, accurate margins, wear resistance, dimensional stability, and serve as a diagnostic aid in treatment assessment and esthetics. There is a tendency for discoloration, occlusal wear, and fracture that eventually leads to unnecessary repair. Heat-processed and reinforced methacrylate-based resins have been used to improve the mechanical and physical properties of provisional restorations. Among various improvements, the interpenetrating network crosslinked PMMA (IPN) has been shown to have superior mechanical properties if manufactured through a dough compression molding process at 130 degrees C. However, there have been no published data that relate with the use of this material for fixed provisional restorations. The objective of this study was to compare four methyl methacrylate-based resins for provisional crowns and bridges with varying processing cycles, including JET [self-cure], ACRALON [heat-cured], titanium dioxide filled PMMA [heat-cured], and IPN [heat-cured denture tooth resin]. Properties studied included transverse strength, toughness, rigidity, and hardness. From the results of this study the following conclusions can be made: the IPN group may have had a lower degree of conversion as demonstrated by decreased strength, toughness, and hardness data as compared with Acralon. Increasing the polymerization cycle of unmodified Acralon resin causes a significant increase in strength.

  9. Thermodynamic constraints on fluctuation phenomena

    Science.gov (United States)

    Maroney, O. J. E.

    2009-12-01

    The relationships among reversible Carnot cycles, the absence of perpetual motion machines, and the existence of a nondecreasing globally unique entropy function form the starting point of many textbook presentations of the foundations of thermodynamics. However, the thermal fluctuation phenomena associated with statistical mechanics has been argued to restrict the domain of validity of this basis of the second law of thermodynamics. Here we demonstrate that fluctuation phenomena can be incorporated into the traditional presentation, extending rather than restricting the domain of validity of the phenomenologically motivated second law. Consistency conditions lead to constraints upon the possible spectrum of thermal fluctuations. In a special case this uniquely selects the Gibbs canonical distribution and more generally incorporates the Tsallis distributions. No particular model of microscopic dynamics need be assumed.

  10. Gravity and/is Thermodynamics

    CERN Document Server

    Padmanabhan, T

    2015-01-01

    The equations of motion describing all physical systems, except gravity, remain invariant if a constant is added to the Lagrangian. In the conventional approach, gravitational theories break this symmetry exhibited by all other physical systems. Restoring this symmetry to gravity and demanding that gravitational field equations should also remain invariant under the addition of a constant to a Lagrangian, leads to the interpretation of gravity as the thermodynamic limit of the kinetic theory of atoms of space. This approach selects, in a very natural fashion, Einstein's general relativity in $d=4$. Developing this paradigm at a deeper level, one can obtain the distribution function for the atoms of space and connect it up with the thermodynamic description of spacetime. This extension relies on a curious fact that the quantum spacetime endows each event with a finite area but zero volume. This approach allows us determine the numerical value of the cosmological constant and suggests a new perspective on cosmo...

  11. Thermodynamic characteristics of there-dimensional Ising-like systems as functions of microscopic parameters, the rho sup 6 model approximation

    CERN Document Server

    Pylyuk, I V

    2001-01-01

    The microscopic approach to calculating and investigating the three-dimensional (3D) Ising-like system thermodynamics above and below the phase transition temperature T sub c is developed using the collective variables method. Mathematical description is performed within the framework of the higher non-Gaussian approximation (rho sup 6 model) taking into account the corrections to scaling. A nonuniversal factor depending on microscopic parameters of the system is singled out in the expressions for leading critical amplitudes and correction-to-scaling amplitudes. Numerical estimates of the critical region size, phase transition temperature as well as the graphs of temperature dependences of entropy and other thermodynamic characteristics near T sub c are given for various values of effective radius of the exponentially decreasing interaction potential. The variation of the free energy of the system at the phase transition point,average spin moment,and specific heat with increasing ratio of the potential effect...

  12. Modern engineering thermodynamics

    CERN Document Server

    Balmer, Robert T

    2010-01-01

    Designed for use in a standard two-semester engineering thermodynamics course sequence. The first half of the text contains material suitable for a basic Thermodynamics course taken by engineers from all majors. The second half of the text is suitable for an Applied Thermodynamics course in mechanical engineering programs. The text has numerous features that are unique among engineering textbooks, including historical vignettes, critical thinking boxes, and case studies. All are designed to bring real engineering applications into a subject that can be somewhat abstract and mathematica

  13. Thermodynamics I essentials

    CERN Document Server

    REA, The Editors of

    2012-01-01

    REA's Essentials provide quick and easy access to critical information in a variety of different fields, ranging from the most basic to the most advanced. As its name implies, these concise, comprehensive study guides summarize the essentials of the field covered. Essentials are helpful when preparing for exams, doing homework and will remain a lasting reference source for students, teachers, and professionals. Thermodynamics I includes review of properties and states of a pure substance, work and heat, energy and the first law of thermodynamics, entropy and the second law of thermodynamics

  14. Advanced thermodynamics engineering

    CERN Document Server

    Annamalai, Kalyan; Jog, Milind A

    2011-01-01

    Thermolab Excel-Based Software for Thermodynamic Properties and Flame Temperatures of Fuels IntroductionImportance, Significance and LimitationsReview of ThermodynamicsMathematical BackgroundOverview of Microscopic/NanothermodynamicsSummaryAppendix: Stokes and Gauss Theorems First Law of ThermodynamicsZeroth LawFirst Law for a Closed SystemQuasi Equilibrium (QE) and Nonquasi-equilibrium (NQE) ProcessesEnthalpy and First LawAdiabatic Reversible Process for Ideal Gas with Constant Specific HeatsFirst Law for an Open SystemApplications of First Law for an Open SystemIntegral and Differential Form

  15. Selected problems in thermodynamics

    Energy Technology Data Exchange (ETDEWEB)

    Andrianova, T.N.; Dzampov, B.V.; Remizov, S.A.; Zubarev, V.N.

    1981-01-01

    This collection of problems is designed for a course in engineering thermodynamics for engineering and thermophysical disciplines in energy institutes. The problems contain the following fundamentals: first and second laws of thermodynamics, physical state and change of state processes in ideal and real gases, water, steam and moist air; efflux and choking of gases and steam, internal combustion cycles, gas and steam turbines, refrigerators, compressors, as well as problems in chemical thermodynamics. Answers to all problems are given, examples include solutions. The SI system of units is used.

  16. Non-equilibrium thermodynamics

    CERN Document Server

    De Groot, Sybren Ruurds

    1984-01-01

    The study of thermodynamics is especially timely today, as its concepts are being applied to problems in biology, biochemistry, electrochemistry, and engineering. This book treats irreversible processes and phenomena - non-equilibrium thermodynamics.S. R. de Groot and P. Mazur, Professors of Theoretical Physics, present a comprehensive and insightful survey of the foundations of the field, providing the only complete discussion of the fluctuating linear theory of irreversible thermodynamics. The application covers a wide range of topics: the theory of diffusion and heat conduction, fluid dyn

  17. Spiritual well-being and quality of life among Icelanders receiving palliative care: data from Icelandic pilot-testing of a provisional measure of spiritual well-being from the European Organisation for Research and Treatment of Cancer.

    Science.gov (United States)

    Asgeirsdottir, G H; Sigurdardottir, V; Gunnarsdottir, S; Sigurbjörnsson, E; Traustadottir, R; Kelly, E; Young, T; Vivat, B

    2017-03-01

    Palliative care focuses on improving quality of life (QoL). This study examined the feasibility of the Icelandic version of a provisional European Organisation for Research and Treatment of Cancer (EORTC) measure of spiritual well-being (SWB), and explored the relationship between SWB and QoL for palliative care patients in Iceland. Instruments from the EORTC were used: the provisional measure of SWB, which was undergoing pilot-testing in Iceland, and the EORTC QLQ C15-PAL. The correlation between scores was examined and descriptive statistics were used. Structured interviews explored feasibility. Thirty persons participated with average age 72 years. Belief in God or a higher power had the mean 3.33 on a 1-4 scale and the mean for overall SWB was 5.73 on a 1-7 scale. The mean score for global health/QoL was 59.4, physical functioning 48.5 and emotional functioning 78.9 on a 0-100 scale. Overall QoL was positively correlated with SWB showing r(30) = 0.386, P = 0.035. The participants found that answering the provisional EORTC QLQ-SWB prompted an emotional response and took the opportunity to discuss the subject. The provisional SWB measure was found relevant for the Icelandic context, and the study indicates that SWB and QoL are closely connected. © 2015 John Wiley & Sons Ltd.

  18. Immediate provisional restoration of a single-tooth implant in the esthetic zone: A case report

    Directory of Open Access Journals (Sweden)

    Po-Sung Fu

    2011-02-01

    Full Text Available Immediate implant restoration of single implants may demonstrate a positive effect on peri-implant soft tissue. Placement of a provisional restoration following implant surgery can create soft tissue contours that resemble normal gingival topography before placement of the definitive prosthesis. This article describes a staged approach of the mandibular permanent right central incisor, which was congenital missing. The proper space for restoration of the missing incisor was created through orthodontic treatment. The scheduled implant site was reconstructed using autogenous bone harvested from the chin region. After a healing period of four months, an implant was installed with the connection of a fixed provisional crown to a prefabricated temporary abutment. The soft tissue around the implant healed according to the contours of the provisional restoration and the emergence profile was used to duplicate the definitive restoration. Peri-implant esthetics was achieved through the staged approach and immediate restoration of the implant.

  19. Antibacterial effect of polyethyleneimine nanoparticles incorporated in provisional cements against Streptococcus mutans.

    Science.gov (United States)

    Shvero, Dana Kesler; Davidi, Michael Perez; Weiss, Ervin I; Srerer, Nir; Beyth, Nurit

    2010-08-01

    Frequently provisional restorations require long-term permanence in the oral cavity, thus an antibacterial effect is desirable. We hypothesized that this effect may be achieved by incorporating polyethyleneimine (PEI) nanoparticles into provisional cements. The nanoparticles antibacterial effect incorporated at 0.5%, 1%, and 2% w/w into provisional cement, was studied in vitro. The antibacterial effect against Streptococcus mutans and Enterococcus faecalis was tested using direct contact test. The data was analyzed using the ANOVA test, with the Dunnett test for multiple pairwise comparisons. A strong antibacterial effect was evident in all test groups after an aging period of 14 days against S. mutans and E. faecalis (p faecalis (p faecalis for a period of 14 days. The minimum effective concentration suggested is 1% w/w. Incorporation of nanoparticles may prevent caries and inflammation, and thereby improve the results of the prosthetic treatment. Further investigation is necessary on the effect on mechanical properties and clinical relevance.

  20. Microleakage of Glass Ionomer-based Provisional Cement in CAD/CAM-Fabricated Interim Crowns: An in vitro Study.

    Science.gov (United States)

    Farah, Ra'fat I; Al-Harethi, Naji

    2016-10-01

    The aim of this study was to compare in vitro the marginal microleakage of glass ionomer-based provisional cement with resin-based provisional cement and zinc oxide non-eugenol (ZONE) provisional cement in computer-aided design and computer-aided manufacturing (CAD/CAM)-fabricated interim restorations. Fifteen intact human premolars were prepared in a standardized manner for complete coverage of crown restorations. Interim crowns for the prepared teeth were then fabricated using CAD/CAM, and the specimens were randomized into three groups of provisional cementing agents (n = 5 each): Glass ionomer-based provisional cement (GC Fuji TEMP LT™), bisphenol-A-glycidyldimethacrylate (Bis-GMA)/ triethylene glycol dimethacrylate (TEGDMA) resin-based cement (UltraTemp® REZ), and ZONE cement (TempBond NE). After 24 hours of storage in distilled water at 37°C, the specimens were thermocycled and then stored again for 24 hours in distilled water at room temperature. Next, the specimens were placed in freshly prepared 2% aqueous methylene blue dye for 24 hours and then embedded in autopolymerizing acrylic resin blocks and sectioned in buccolingual and mesiodistal directions to assess dye penetration using a stereomicroscope. The results were statistically analyzed using a nonparametric Kruskal-Wallis test. Dunn's post hoc test with a Bonferroni correction test was used to compute multiple pairwise comparisons that identified differences among groups; the level of significance was set at p glass ionomer-based provisional cement and the ZONE cement. The provisional cementing agents exhibited different sealing abilities. The Bis-GMA/TEGDMA resin-based provisional cement exhibited the most effective favorable sealing properties against dye penetration compared with the glass ionomer-based provisional cement and conventional ZONE cement. Newly introduced glass ionomer-based provisional cement proved to be inferior to resin-based provisional cement as far as marginal microleakage

  1. "Mysteries" of the First and Second Laws of Thermodynamics

    Science.gov (United States)

    Battino, Rubin

    2007-01-01

    The thermodynamic concepts of First and Second Laws with respect to the entropy function are described using atoms and molecules and probability as manifested in statistical mechanics. The First Law is conceptually understood as [Delta]U = Q + W and the Second Law of Thermodynamics and the entropy function have provided the probability and…

  2. New and extended parameterization of the thermodynamic model AIOMFAC: calculation of activity coefficients for organic-inorganic mixtures containing carboxyl, hydroxyl, carbonyl, ether, ester, alkenyl, alkyl, and aromatic functional groups

    Directory of Open Access Journals (Sweden)

    A. Zuend

    2011-09-01

    Full Text Available We present a new and considerably extended parameterization of the thermodynamic activity coefficient model AIOMFAC (Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients at room temperature. AIOMFAC combines a Pitzer-like electrolyte solution model with a UNIFAC-based group-contribution approach and explicitly accounts for interactions between organic functional groups and inorganic ions. Such interactions constitute the salt-effect, may cause liquid-liquid phase separation, and affect the gas-particle partitioning of aerosols. The previous AIOMFAC version was parameterized for alkyl and hydroxyl functional groups of alcohols and polyols. With the goal to describe a wide variety of organic compounds found in atmospheric aerosols, we extend here the parameterization of AIOMFAC to include the functional groups carboxyl, hydroxyl, ketone, aldehyde, ether, ester, alkenyl, alkyl, aromatic carbon-alcohol, and aromatic hydrocarbon. Thermodynamic equilibrium data of organic-inorganic systems from the literature are critically assessed and complemented with new measurements to establish a comprehensive database. The database is used to determine simultaneously the AIOMFAC parameters describing interactions of organic functional groups with the ions H+, Li+, Na+, K+, NH4+, Mg2+, Ca2+, Cl, Br, NO3, HSO4, and SO42−. Detailed descriptions of different types of thermodynamic data, such as vapor-liquid, solid-liquid, and liquid-liquid equilibria, and their use for the model parameterization are provided. Issues regarding deficiencies of the database, types and uncertainties of experimental data, and limitations of the model, are discussed. The challenging parameter optimization problem is solved with a novel combination of powerful global minimization

  3. Myeloid Neoplasms with Germline Predisposition: A New Provisional Entity Within the World Health Organization Classification.

    Science.gov (United States)

    Czuchlewski, David R; Peterson, LoAnn C

    2016-03-01

    The forthcoming update of the World Health Organization (WHO) classification of hematopoietic neoplasms will feature "Myeloid Neoplasms with Germline Predisposition" as a new provisional diagnostic entity. This designation will be applied to some cases of acute myeloid leukemia and myelodysplastic syndrome arising in the setting of constitutional mutations that render patients susceptible to the development of myeloid malignancies. For the diagnostic pathologist, recognizing these cases and confirming the diagnosis will demand a sophisticated grasp of clinical genetics and molecular techniques. This article presents a concise review of this new provisional WHO entity, including strategies for clinical practice. Copyright © 2016 Elsevier Inc. All rights reserved.

  4. Workshop on Teaching Thermodynamics

    CERN Document Server

    1985-01-01

    It seemed appropriate to arrange a meeting of teachers of thermodynamics in the United Kingdom, a meeting held in the pleasant surroundings of Emmanuel College, Cambridge, in Sept~mber, 1984. This volume records the ideas put forward by authors, the discussion generated and an account of the action that discussion has initiated. Emphasis was placed on the Teaching of Thermodynamics to degree-level students in their first and second years. The meeting, a workshop for practitioners in which all were expected to take part, was remarkably well supported. This was notable in the representation of essentially every UK university and polytechnic engaged in teaching engineering thermodynamics and has led to a stimulating spread of ideas. By intention, the emphasis for attendance was put on teachers of engineering concerned with thermodynamics, both mechanical and chemical engineering disciplines. Attendance from others was encouraged but limited as follows: non-engineering acad­ emics, 10%, industrialists, 10%. The ...

  5. Elements of chemical thermodynamics

    CERN Document Server

    Nash, Leonard K

    2005-01-01

    This survey of purely thermal data in calculating the position of equilibrium in a chemical reaction highlights the physical content of thermodynamics, as distinct from purely mathematical aspects. 1970 edition.

  6. Theoretical physics 5 thermodynamics

    CERN Document Server

    Nolting, Wolfgang

    2017-01-01

    This concise textbook offers a clear and comprehensive introduction to thermodynamics, one of the core components of undergraduate physics courses. It follows on naturally from the previous volumes in this series, defining macroscopic variables, such as internal energy, entropy and pressure,together with thermodynamic principles. The first part of the book introduces the laws of thermodynamics and thermodynamic potentials. More complex themes are covered in the second part of the book, which describes phases and phase transitions in depth. Ideally suited to undergraduate students with some grounding in classical mechanics, the book is enhanced throughout with learning features such as boxed inserts and chapter summaries, with key mathematical derivations highlighted to aid understanding. The text is supported by numerous worked examples and end of chapter problem sets. About the Theoretical Physics series Translated from the renowned and highly successful German editions, the eight volumes of this series cove...

  7. Elementary chemical thermodynamics

    CERN Document Server

    Mahan, Bruce H

    1963-01-01

    This text introduces thermodynamic principles in a straightforward manner. Suitable for advanced undergraduates and graduate students, it emphasizes chemical applications and physical interpretations and simplifies mathematical development. 1964 edition.

  8. Chemical engineering thermodynamics

    Energy Technology Data Exchange (ETDEWEB)

    Newman, S.A. (ed.)

    1983-01-01

    This book contains most of the papers presented at the thermodynamics sessions of the Second World Congress of Chemical Engineering held October 4-9, 1981 in Montreal, Canada. The chapters of the book have been categorized into the following areas: (1) Phase Equilibria, (2) Equations of State, (3) Electrolytes, and (4) Other Thermodynamic Topics. Topics presented in the chapters include: thermophysical data banks; group contribution methods applied to phase equilibrai; equations of state for vapor-liquid and liquid-liquid equilibria with applications to design; vapor-liquid equilibria in systems including bitumen, heavy oil and coal-derived liquids; thermodynamics of polar substances; coal char thermochemical data; chemical equilibria; petroleum fraction thermodynamics and sour water vapor-liquid equilibria. (DP)

  9. Polyelectrolytes thermodynamics and rheology

    CERN Document Server

    P M, Visakh; Picó, Guillermo Alfredo

    2014-01-01

    This book discusses current development of theoretical models and experimental findings on the thermodynamics of polyelectrolytes. Particular emphasis is placed on the rheological description of polyelectrolyte solutions and hydrogels.

  10. General and Statistical Thermodynamics

    CERN Document Server

    Tahir-Kheli, Raza

    2012-01-01

    This textbook explains completely the general and statistical thermodynamics. It begins with an introductory statistical mechanics course, deriving all the important formulae meticulously and explicitly, without mathematical short cuts. The main part of the book deals with the careful discussion of the concepts and laws of thermodynamics, van der Waals, Kelvin and Claudius theories, ideal and real gases, thermodynamic potentials, phonons and all the related aspects. To elucidate the concepts introduced and to provide practical problem solving support, numerous carefully worked examples are of great value for students. The text is clearly written and punctuated with many interesting anecdotes. This book is written as main textbook for upper undergraduate students attending a course on thermodynamics.

  11. Elements of statistical thermodynamics

    CERN Document Server

    Nash, Leonard K

    2006-01-01

    Encompassing essentially all aspects of statistical mechanics that appear in undergraduate texts, this concise, elementary treatment shows how an atomic-molecular perspective yields new insights into macroscopic thermodynamics. 1974 edition.

  12. Thermodynamical journey in plant biology

    Directory of Open Access Journals (Sweden)

    Adelin eBarbacci

    2015-06-01

    Full Text Available Nonequilibrium irreversible thermodynamics constitute a meaningful point of view suitable to explore life with a rich paradigm. This analytical framework can be used to span the gap from molecular processes to plant function and shows great promise to create a holistic description of life. Since living organisms dissipate energy, exchange entropy and matter with their environment, they can be assimilated to dissipative structures. This concept inherited from nonequilibrium thermodynamics has four properties which defines a scale independent framework suitable to provide a simpler and more comprehensive view of the highly complex plant biology. According to this approach, a biological process is modeled as an avalanche of dissipative structures. Each dissipative structure, corresponds to an unitary biological process, which is initiated by the amplification of a fluctuation. Evolution of the process leads to the breakage of the system symmetry and to the export of entropy. Exporting entropy to the surrounding environment corresponds to collecting information about it. Biological actors which break the symmetry of the system and which store information are by consequence, key actors on which experiments and data analysis focus most. This paper aims at illustrating properties of dissipative structure through familiar examples and thus initiating the dialogue between nonequilibrium thermodynamics and plant biology.

  13. Thermodynamics properties of diatomic molecules with general ...

    Indian Academy of Sciences (India)

    AKPAN N IKOT

    2018-01-10

    Jan 10, 2018 ... S and vibrational specific heat capacity C. These thermodynamic functions are studied for the electronic state X1 + g of K2 diatomic molecules. Keywords. Asymptotic iteration method; diatomic molecules; general molecular potential; partition function. PACS Nos 03.65.Ge; 03.65.Ca. 1. Introduction.

  14. A New Perspective on Thermodynamics

    CERN Document Server

    Lavenda, Bernard H

    2010-01-01

    Dr. Bernard H. Lavenda has written A New Perspective on Thermodynamics to combine an old look at thermodynamics with a new foundation. The book presents a historical perspective, which unravels the current presentation of thermodynamics found in standard texts, and which emphasizes the fundamental role that Carnot played in the development of thermodynamics. A New Perspective on Thermodynamics will: Chronologically unravel the development of the principles of thermodynamics and how they were conceived by their discoverers Bring the theory of thermodynamics up to the present time and indicate areas of further development with the union of information theory and the theory of means and their inequalities. New areas include nonextensive thermodynamics, the thermodynamics of coding theory, multifractals, and strange attractors. Reintroduce important, yet nearly forgotten, teachings of N.L. Sardi Carnot Highlight conceptual flaws in timely topics such as endoreversible engines, finite-time thermodynamics, geometri...

  15. Prospective evaluation of a new protocol for the provisional use of perfusion imaging with exercise stress testing

    Energy Technology Data Exchange (ETDEWEB)

    Duvall, W.L. [Hartford Hospital, Division of Cardiology (Henry Low Heart Center), Hartford, CT (United States); Mount Sinai Medical Center, Division of Cardiology (Mount Sinai Heart), New York, NY (United States); Savino, John A.; Levine, Elliot J.; Croft, Lori B.; Henzlova, Milena J. [Mount Sinai Medical Center, Division of Cardiology (Mount Sinai Heart), New York, NY (United States); Hermann, Luke K. [Mount Sinai Medical Center, Department of Emergency Medicine, New York, NY (United States)

    2014-11-04

    Previous literature suggests that myocardial perfusion imaging (MPI) adds little to the prognosis of patients who exercise >10 metabolic equivalents (METs) during stress testing. With this in mind, we prospectively tested a provisional injection protocol in emergency department (ED) patients presenting for the evaluation of chest pain in which a patient would not receive an injection of radioisotope if adequate exercise was achieved without symptoms and a negative ECG response. All patients who presented to the ED over a 5-year period who were referred for stress testing as part of their ED evaluation were included. Patients considered for a provisional protocol were: exercise stress, age <65 years, no known coronary artery disease, and an interpretable rest ECG. Criteria for not injecting included a maximal predicted heart rate ≥85 %, ≥10 METs of exercise, no anginal symptoms during stress, and no ECG changes. Groups were compared based on stress test results, all-cause and cardiac mortality, follow-up cardiac testing, subsequent revascularization, and cost. A total of 965 patients were eligible with 192 undergoing exercise-only and 773 having perfusion imaging. After 41.6 ± 19.6 months of follow-up, all-cause mortality was similar in the exercise-only versus the exercise plus imaging group (2.6 % vs. 2.1 %, p = 0.59). There were no cardiac deaths in the exercise-only group. At 1 year there was no difference in the number of repeat functional stress tests (1.6 % vs. 2.1 %, p = 0.43), fewer angiograms (0 % vs. 4.0 %, p = 0.002), and a significantly lower cost (65 ± 332 vs 506 ± 1,991, p = 0.002; values are in US dollars) in the exercise-only group. The radiation exposure in the exercise plus imaging group was 8.4 ± 2.1 mSv. A provisional injection protocol has a very low mortality, few follow-up diagnostic tests, and lower cost compared to standard imaging protocols. If adopted it would decrease radiation exposure, save time and decrease health-care costs

  16. Fracture Strength and Failure Mode of Maxillary Implant-Supported Provisional Single Crowns : A Comparison of Composite Resin Crowns Fabricated Directly Over PEEK Abutments and Solid Titanium Abutments

    NARCIS (Netherlands)

    Santing, H.J.; Meijer, Henny J.A.; Raghoebar, G.M.; Ozcan, M.

    2012-01-01

    Background: Polyetheretherketone (PEEK) temporary abutments have been recently introduced for making implant-supported provisional single crowns. Little information is available in the dental literature on the durability of provisional implant-supported restorations. Purpose: The objectives of this

  17. Thermodynamics Optimizes the Physiology of Life

    Directory of Open Access Journals (Sweden)

    Gladyshev Georgi

    2014-04-01

    Full Text Available Thermodynamics serves as a basis for optimal solutions of the tasks of physiology, which are solved by organisms in the characteristic process of life: evolution, development, homeostasis, and adaptation. It is stated that the quasiequilibrium thermodynamics of quasiclosed complex systems serves as an impetus of evolution, functions, and activities of all levels of biological systems’ organization.This fact predetermines the use of Gibbs’ methods and leads to a hierarchical thermodynamics in all spheres of physiology. The interaction of structurally related levels and sub-levels of biological systems is determined by the thermodynamic principle of substance stability. Thus, life is accompanied by a thermodynamic optimization of physiological functions of biological systems. Living matter, while functioning and evolving, seeks the minimum of specific Gibbs free energy of structure formation at all levels. The spontaneous search of this minimum takes place with participation of not only spontaneous, but also non-spontaneous processes, initiated by the surrounding environment. The hormone optimization of the treatment of various pathologies, presented by Dr. Sergey A. Dzugan et al. demonstrates the effectiveness of their innovative medical approach.

  18. 77 FR 63801 - Aqua-Leisure Industries, Inc., Provisional Acceptance of a Settlement Agreement and Order

    Science.gov (United States)

    2012-10-17

    ... COMMISSION Aqua-Leisure Industries, Inc., Provisional Acceptance of a Settlement Agreement and Order AGENCY... Agreement with Aqua-Leisure Industries, Inc., containing a civil penalty of $650,000.00, within twenty (20... AMERICA CONSUMER PRODUCT SAFETY COMMISSION In the Matter of: Aqua-Leisure Industries, Inc. CPSC Docket No...

  19. 75 FR 1356 - RC2 Corporation, Provisional Acceptance of a Settlement Agreement and Order

    Science.gov (United States)

    2010-01-11

    ... nationwide, and secondarily through RC2's e-commerce websites or as `sub-components' of retail items... through RC2's e-commerce Web sites or as `sub-components' of retail items distributed independently of RC2... accordance with the terms of 16 CFR 1118.20(e). Published below is a provisionally-accepted Settlement...

  20. 77 FR 4023 - Hewlett-Packard Company, Provisional Acceptance of a Settlement Agreement and Order

    Science.gov (United States)

    2012-01-26

    ... COMMISSION Hewlett-Packard Company, Provisional Acceptance of a Settlement Agreement and Order AGENCY... Agreement with Hewlett-Packard Company, containing a civil penalty of $425,000.00, within twenty (20) days... 1118.20, Hewlett-Packard Company (``HP'') and the staff (``Staff'') of the United States Consumer...

  1. 75 FR 23745 - Jo-Ann Stores, Inc., Provisional Acceptance of a Settlement Agreement and Order

    Science.gov (United States)

    2010-05-04

    ... Robbie Ducky products at its retail stores nationwide during those periods for between $5 and $10 per... COMMISSION Jo-Ann Stores, Inc., Provisional Acceptance of a Settlement Agreement and Order AGENCY: Consumer... Agreement with Jo-Ann Stores, Inc., containing a civil penalty of $50,000.00. DATES: Any interested person...

  2. Effect of nightguard vital bleaching gel on the color stability of provisional restorative materials

    Directory of Open Access Journals (Sweden)

    Salwa Omar Bajunaid

    2016-01-01

    Conclusions: Composite-based provisional material showed highest color stability when exposed to vital tooth bleaching gel, whereas methacrylate-based material was the least color stable. Polycarbonate crowns were more color stable when exposed to 15% bleaching gel as opposed to 10% bleaching gel.

  3. Effect of nightguard vital bleaching gel on the color stability of provisional restorative materials.

    Science.gov (United States)

    Bajunaid, Salwa Omar

    2016-01-01

    To assess the hypothesis that there was no difference in effect of 10% and 15% tooth bleaching agents on color stability of materials used for provisional fixed dental prosthesis. Fifteen samples from two materials used for provisional fixed dental prosthesis: methacrylate-based and composite-based materials and 15 preformed polycarbonate crowns soaked in bleaching gel or distilled water. Spectrophotometer recorded color of specimens at baseline, after 3, 7, and 14 days. Data were statistically analyzed using two-factor ANOVA test to compare the color stability of tested materials. Methyl-based provisional material exhibited statistically higher color change when exposed to 10% and 15% bleaching gel (delta EFNx01: 9.0 and 11.1, respectively) as compared to distilled water (delta EFNx01: 2.9). Delta EFNx01 of composite-based material specimens exposed to distilled water was statistically higher (6.3) than specimens exposed to 10% and 15% bleaching gel (1.5 and 1.1, respectively). Polycarbonate crowns showed a statistically lower color change when exposed to 15% (0.9) than to 10% bleaching gel (5.1) or distilled water (5.5). Composite-based provisional material showed highest color stability when exposed to vital tooth bleaching gel, whereas methacrylate-based material was the least color stable. Polycarbonate crowns were more color stable when exposed to 15% bleaching gel as opposed to 10% bleaching gel.

  4. 76 FR 49453 - CVS Pharmacy, Inc., Provisional Acceptance of a Settlement Agreement and Order

    Science.gov (United States)

    2011-08-10

    ... COMMISSION CVS Pharmacy, Inc., Provisional Acceptance of a Settlement Agreement and Order AGENCY: Consumer... Agreement with CVS Pharmacy, Inc., containing a civil penalty of $45,000.00. DATES: Any interested person... 1. In accordance with 16 CFR 1118.20, CVS Pharmacy, Inc. (``CVS'') and the U.S. Consumer Product...

  5. A provisional check list of the reptiles and amphibians of Golden Gate Highlands National Park

    Directory of Open Access Journals (Sweden)

    M.F. Bates

    1991-09-01

    Full Text Available A provisional check list of 26 reptile and amphibian species (8 frog, 8 lizard and 10 snake species occurring in Golden Gate Highlands National Park is presented. The list does not reflect the results of an intensive survey, but is a record of specimens collected in the park and preserved at the National Museum, Bloemfontein.

  6. 75 FR 26939 - Target Corporation: Provisional Acceptance of a Settlement Agreement and Order

    Science.gov (United States)

    2010-05-13

    ... settlements which it provisionally accepts under the Consumer Product Safety Act in the Federal Register in... pursuant to the Consumer Product Safety Act, 15 U.S.C. 2051-2089 (``CPSA''). The Commission is responsible...'s products consisting of the following models: Truck Carry Case; Tiny Playground Set/Dream House...

  7. Comparative in vitro evaluation of CAD/CAM vs conventional provisional crowns

    Directory of Open Access Journals (Sweden)

    Adil Othman ABDULLAH

    Full Text Available ABSTRACT Objective This study compared the marginal gap, internal fit, fracture strength, and mode of fracture of CAD/CAM provisional crowns with that of direct provisional crowns. Material and Methods An upper right first premolar phantom tooth was prepared for full ceramic crown following tooth preparation guidelines. The materials tested were: VITA CAD-Temp®, Polyetheretherketone “PEEK”, Telio CAD-Temp, and Protemp™4 (control group. The crowns were divided into four groups (n=10, Group1: VITA CAD-Temp®, Group 2: PEEK, Group 3: Telio CAD-Temp, and Group 4: Protemp™4. Each crown was investigated for marginal and internal fit, fracture strength, and mode of fracture. Statistical analysis was performed using GraphPad Prism software version 6.0. Results The average marginal gap was: VITA CAD-Temp® 60.61 (±9.99 µm, PEEK 46.75 (±8.26 µm, Telio CAD-Temp 56.10 (±5.65 µm, and Protemp™4 193.07(±35.96 µm (P0.05. Conclusions CAD/CAM fabricated provisional crowns demonstrated superior fit and better strength than direct provisional crowns.

  8. NGE64/19: Regulaci??n de la jornada laboral, con car??cter provisional

    OpenAIRE

    Universidad de Granada

    2012-01-01

    Resoluci??n de la Gerencia, de 10 de septiembre de 2012, por la que se regula la jornada laboral, con car??cter provisional, para dar cumplimiento a lo establecido en la Ley 2/2012 y en el Real Decreto Ley 20/2012.

  9. 75 FR 55777 - Pro-Pac Distributing Corp., Provisional Acceptance of a Settlement Agreement and Order

    Science.gov (United States)

    2010-09-14

    ... COMMISSION Pro-Pac Distributing Corp., Provisional Acceptance of a Settlement Agreement and Order AGENCY... Agreement with Pro-Pac Distributing Corp., containing a civil penalty of $125,000.00. DATES: Any interested... STATES OF AMERICA CONSUMER PRODUCT SAFETY COMMISSION In the Matter of: Pro-Pac Distributing Corp...

  10. Thermodynamics of freezing and melting

    DEFF Research Database (Denmark)

    Pedersen, Ulf Rørbæk; Costigliola, Lorenzo; Bailey, Nicholas

    2016-01-01

    Although the freezing of liquids and melting of crystals are fundamental for many areas of the sciences, even simple properties like the temperature–pressure relation along the melting line cannot be predicted today. Here we present a theory in which properties of the coexisting crystal and liquid...... phases at a single thermodynamic state point provide the basis for calculating the pressure, density and entropy of fusion as functions of temperature along the melting line, as well as the variation along this line of the reduced crystalline vibrational mean-square displacement (the Lindemann ratio...

  11. Thermodynamics of cooperative binding of FAD to human NQO1: Implications to understanding cofactor-dependent function and stability of the flavoproteome.

    Science.gov (United States)

    Clavería-Gimeno, Rafael; Velazquez-Campoy, Adrian; Pey, Angel Luis

    2017-12-15

    The stability of human flavoproteins strongly depends on flavin levels, although the structural and energetic basis of this relationship is poorly understood. Here, we report an in-depth analysis on the thermodynamics of FAD binding to one of the most representative examples of such relationship, NAD(P)H:quinone oxidoreductase 1 (NQO1). NQO1 is a dimeric enzyme that tightly binds FAD, which triggers large structural changes upon binding. A common cancer-associated polymorphism (P187S) severely compromises FAD binding. We show that FAD binding is described well by a thermodynamic model explicitly incorporating binding cooperativity when applied to different sets of calorimetric analyses and NQO1 variants, thus providing insight on the effects in vitro and in cells of cancer-associated P187S, its suppressor mutation H80R and the role of NQO1 C-terminal domain to modulate binding cooperativity and energetics. Furthermore, we show that FAD binding to NQO1 is very sensitive to physiologically relevant environmental conditions, such as the presence of phosphate buffer and salts. Overall, our results contribute to understanding at the molecular level the link between NQO1 stability and fluctuations of FAD levels intracellularly, and supports the notion that FAD binding energetics and cooperativity are fundamentally linked with the dynamic nature of apo-NQO1 conformational ensemble. Copyright © 2017 Elsevier Inc. All rights reserved.

  12. Fundamental aspects of plasma chemical physics Thermodynamics

    CERN Document Server

    Capitelli, Mario; D'Angola, Antonio

    2012-01-01

    Fundamental Aspects of Plasma Chemical Physics - Thermodynamics develops basic and advanced concepts of plasma thermodynamics from both classical and statistical points of view. After a refreshment of classical thermodynamics applied to the dissociation and ionization regimes, the book invites the reader to discover the role of electronic excitation in affecting the properties of plasmas, a topic often overlooked by the thermal plasma community. Particular attention is devoted to the problem of the divergence of the partition function of atomic species and the state-to-state approach for calculating the partition function of diatomic and polyatomic molecules. The limit of ideal gas approximation is also discussed, by introducing Debye-Huckel and virial corrections. Throughout the book, worked examples are given in order to clarify concepts and mathematical approaches. This book is a first of a series of three books to be published by the authors on fundamental aspects of plasma chemical physics.  The next bo...

  13. Thermodynamics of small systems two volumes bound as one

    CERN Document Server

    Hill, Terrel L

    1994-01-01

    This authoritative summary of the basics of small system, or nonmacroscopic, thermodynamics was written by the field's founder. Originally published in two volumes, the text remains essential reading in an area in which the practical aim is to derive equations that provide interconnections among various thermodynamic functions. Part I introduces the basics of small system thermodynamics, exploring environmental variables, noting throughout the ways in which small thermodynamic systems differ operationally from macroscopic systems. Part II explores binding on macromolecules and aggregation, completes the discussion of environmental variables, and includes brief summaries of certain special topics, including electric and magnetic fields, spherical drops and bubbles, and polydisperse systems.

  14. Thermodynamics of liquid aluminium-copper-silicon alloys

    Energy Technology Data Exchange (ETDEWEB)

    Kanibolotsky, D.S.; Bieloborodova, O.A.; Stukalo, V.A.; Kotova, N.V.; Lisnyak, V.V

    2004-03-23

    In this paper, thermodynamic properties of liquid Al-Cu-Si alloys were studied by electromotive force method with liquid electrolyte at 920-1250 K and by high-temperature isoperibolic calorimetry at 1750{+-}5 K. The integral enthalpy of mixing in ternary Al-Cu-Si melts was estimated by Bonnier model for definition of boundary binary systems contribution to ternary alloys thermodynamics. The satisfactory agreement between experimental and estimated data demonstrates that thermodynamic properties of ternary liquid alloys are mainly defined by thermodynamic behaviour of boundary binary systems. Analysis of concentration and thermal dependencies of thermodynamic functions of mixing in liquid Al-Cu-Si alloys has been performed. It has been established that increasing of temperature results in decreasing of the integral enthalpy of mixing. This fact is probably associated with contribution of silicon clusters into ternary alloys thermodynamics.

  15. Thermodynamics of Crystalline States

    CERN Document Server

    Fujimoto, Minoru

    2010-01-01

    Thermodynamics is a well-established discipline of physics for properties of matter in thermal equilibrium surroundings. Applying to crystals, however, the laws encounter undefined properties of crystal lattices, which therefore need to be determined for a clear and well-defined description of crystalline states. Thermodynamics of Crystalline States explores the roles played by order variables and dynamic lattices in crystals in a wholly new way. This book is divided into three parts. The book begins by clarifying basic concepts for stable crystals. Next, binary phase transitions are discussed to study collective motion of order variables, as described mostly as classical phenomena. In the third part, the multi-electron system is discussed theoretically, as a quantum-mechanical example, for the superconducting state in metallic crystals. Throughout the book, the role played by the lattice is emphasized and examined in-depth. Thermodynamics of Crystalline States is an introductory treatise and textbook on meso...

  16. Statistical thermodynamics of alloys

    CERN Document Server

    Gokcen, N A

    1986-01-01

    This book is intended for scientists, researchers, and graduate students interested in solutions in general, and solutions of metals in particular. Readers are assumed to have a good background in thermodynamics, presented in such books as those cited at the end of Chapter 1, "Thermo­ dynamic Background." The contents of the book are limited to the solutions of metals + metals, and metals + metalloids, but the results are also appli­ cable to numerous other types of solutions encountered by metallurgists, materials scientists, geologists, ceramists, and chemists. Attempts have been made to cover each topic in depth with numerical examples whenever necessary. Chapter 2 presents phase equilibria and phase diagrams as related to the thermodynamics of solutions. The emphasis is on the binary diagrams since the ternary diagrams can be understood in terms of the binary diagrams coupled with the phase rule, and the Gibbs energies of mixing. The cal­ culation of thermodynamic properties from the phase diagrams is ...

  17. Extended Irreversible Thermodynamics

    CERN Document Server

    Jou, David

    2010-01-01

    This is the 4th edition of the highly acclaimed monograph on Extended Irreversible Thermodynamics, a theory that goes beyond the classical theory of irreversible processes. In contrast to the classical approach, the basic variables describing the system are complemented by non-equilibrium quantities. The claims made for extended thermodynamics are confirmed by the kinetic theory of gases and statistical mechanics. The book covers a wide spectrum of applications, and also contains a thorough discussion of the foundations and the scope of the current theories on non-equilibrium thermodynamics. For this new edition, the authors critically revised existing material while taking into account the most recent developments in fast moving fields such as heat transport in micro- and nanosystems or fast solidification fronts in materials sciences. Several fundamental chapters have been revisited emphasizing physics and applications over mathematical derivations. Also, fundamental questions on the definition of non-equil...

  18. Thermodynamics II essentials

    CERN Document Server

    REA, The Editors of

    2013-01-01

    REA's Essentials provide quick and easy access to critical information in a variety of different fields, ranging from the most basic to the most advanced. As its name implies, these concise, comprehensive study guides summarize the essentials of the field covered. Essentials are helpful when preparing for exams, doing homework and will remain a lasting reference source for students, teachers, and professionals. Thermodynamics II includes review of thermodynamic relations, power and refrigeration cycles, mixtures and solutions, chemical reactions, chemical equilibrium, and flow through nozzl

  19. Thermodynamics for engineers

    CERN Document Server

    Wong, Kaufui Vincent

    2011-01-01

    Praise for the First Edition from Students: "It is a great thermodynamics text…I loved it!-Mathew Walters "The book is comprehensive and easy to understand. I love the real world examples and problems, they make you feel like you are learning something very practical."-Craig Paxton"I would recommend the book to friends."-Faure J. Malo-Molina"The clear diction, as well as informative illustrations and diagrams, help convey the material clearly to the reader."-Paul C. Start"An inspiring and effective tool for any aspiring scientist or engineer. Definitely the best book on Classical Thermodynamics out."-Seth Marini.

  20. Mechanics, Waves and Thermodynamics

    Science.gov (United States)

    Ranjan Jain, Sudhir

    2016-05-01

    Figures; Preface; Acknowledgement; 1. Energy, mass, momentum; 2. Kinematics, Newton's laws of motion; 3. Circular motion; 4. The principle of least action; 5. Work and energy; 6. Mechanics of a system of particles; 7. Friction; 8. Impulse and collisions; 9. Central forces; 10. Dimensional analysis; 11. Oscillations; 12. Waves; 13. Sound of music; 14. Fluid mechanics; 15. Water waves; 16. The kinetic theory of gases; 17. Concepts and laws of thermodynamics; 18. Some applications of thermodynamics; 19. Basic ideas of statistical mechanics; Bibliography; Index.

  1. Beyond Equilibrium Thermodynamics

    Science.gov (United States)

    Öttinger, Hans Christian

    2005-01-01

    Beyond Equilibrium Thermodynamics fills a niche in the market by providing a comprehensive introduction to a new, emerging topic in the field. The importance of non-equilibrium thermodynamics is addressed in order to fully understand how a system works, whether it is in a biological system like the brain or a system that develops plastic. In order to fully grasp the subject, the book clearly explains the physical concepts and mathematics involved, as well as presenting problems and solutions; over 200 exercises and answers are included. Engineers, scientists, and applied mathematicians can all use the book to address their problems in modelling, calculating, and understanding dynamic responses of materials.

  2. Intermolecular Interactions and Thermodynamic Properties of 3,6 ...

    African Journals Online (AJOL)

    Natural bond orbital (NBO) analysis was performed to reveal the origin of the interaction. Based on the vibrational analysis, the standard thermodynamic functions (heat capacities (cop), entropies (Som ) and enthalpies (Hom)) and the changes of thermodynamic properties from the monomer to dimer with the temperature ...

  3. Structural and thermodynamic characterization of the Escherichia coli RelBE toxin-antitoxin system: indication for a functional role of differential stability

    DEFF Research Database (Denmark)

    Cherny, Izhack; Overgaard, Martin; Borch, Jonas

    2007-01-01

    on the folding and stability of the protein pair in solution. Here we structurally and thermodynamically characterize the RelBE system components from E. coli in solution, both separately and in their complexed state. The RelB antitoxin, an alpha-helical protein according to circular dichroism and infrared...... spectroscopy, forms oligomers in solution, exhibits high thermostability with a TM of 58.5 degrees C, has a considerable heat resistance, and has high unfolding reversibility. In contrast, the RelE toxin includes a large portion of antiparallel beta-sheets, displays lower thermostability with a TM of 52......B is responsible for RelB-RelE interaction, being protease sensitive in its free state, while it becomes protected from proteolysis when complexed with RelE. Overall, our findings support the notion that RelB lacks a well-organized hydrophobic core in solution whereas RelE is a well-folded protein. Furthermore...

  4. Experimental thermodynamics experimental thermodynamics of non-reacting fluids

    CERN Document Server

    Neindre, B Le

    2013-01-01

    Experimental Thermodynamics, Volume II: Experimental Thermodynamics of Non-reacting Fluids focuses on experimental methods and procedures in the study of thermophysical properties of fluids. The selection first offers information on methods used in measuring thermodynamic properties and tests, including physical quantities and symbols for physical quantities, thermodynamic definitions, and definition of activities and related quantities. The text also describes reference materials for thermometric fixed points, temperature measurement under pressures, and pressure measurements. The publicatio

  5. Graduate Periodontics Programs' Integration of Implant Provisionalization in Core Curricula: Implementation of CODA Standard 4-10.2.d.

    Science.gov (United States)

    Barwacz, Christopher A; Pantzlaff, Ed; Allareddy, Veerasathpurush; Avila-Ortiz, Gustavo

    2017-06-01

    The aim of this descriptive study was to provide an overview of the status of implementation of Commission on Dental Accreditation (CODA) Standard 4-10.2.d (Provisionalization of Dental Implants) by U.S. graduate periodontics programs since its introduction in 2013. Surveys were sent in May 2015 to 56 accredited postdoctoral periodontics program directors to ascertain program director characteristics; status of planning, implementation, and curriculum resulting from adoption of Standard 4-10.2.d; preferred clinical protocols for implant provisionalization; interdisciplinary educational collaborators; and competency assessment mechanisms. The survey response rate was 52% (N=29); the majority were male, aged 55 or older, and had held their position for less than ten years. Among the responding programs, 93% had formal educational curricula established in implant provisionalization. Graduate periodontics (96%) and prosthodontics (63%) faculty members were predominantly involved with curriculum planning. Of these programs, 96% used immediate implant provisionalization, with direct (chairside) provisionalization protocols (86%) being preferred over indirect protocols (14%) and polyethylethylketone provisional abutments (75%) being preferred to titanium (25%) provisional abutments. Straight and concave transmucosal emergence profile designs (46% each) were preferred in teaching, with only 8% of programs favoring convex transmucosal profiles. A majority of responding programs (67%) lacked protocols for communicating to the restorative referral a mechanism to duplicate the mature peri-implant mucosal architecture. Regional location did not play a significant role in any educational component related to implant provisionalization for these graduate periodontal programs. Overall, this study found that a clear majority of graduate periodontics programs had established formal curricula related to implant provisionalization, with substantial clinical and philosophical consensus

  6. Thermodynamic Study of Tl6SBr4 Compound and Some Regularities in Thermodynamic Properties of Thallium Chalcohalides

    Directory of Open Access Journals (Sweden)

    Dunya Mahammad Babanly

    2017-01-01

    Full Text Available The solid-phase diagram of the Tl-TlBr-S system was clarified and the fundamental thermodynamic properties of Tl6SBr4 compound were studied on the basis of electromotive force (EMF measurements of concentration cells relative to a thallium electrode. The EMF results were used to calculate the relative partial thermodynamic functions of thallium in alloys and the standard integral thermodynamic functions (-ΔfG0, -ΔfH0, and S0298 of Tl6SBr4 compound. All data regarding thermodynamic properties of thallium chalcogen-halides are generalized and comparatively analyzed. Consequently, certain regularities between thermodynamic functions of thallium chalcogen-halides and their binary constituents as well as degree of ionization (DI of chemical bonding were revealed.

  7. The Thermodynamics of Black Holes

    National Research Council Canada - National Science Library

    Emparan, Roberto; Tinto, Massimo; Barbero G, J Fernando; Heusler, Markus; Rendall, Alan D; Adamo, Timothy M; Liebling, Steven L; Sasaki, Misao; Poisson, Eric; Wald, Robert M; Postnov, Konstantin A; Amendola, Luca; Shibata, Masaru; Tagoshi, Hideyuki; Reall, Harvey S; Kozameh, Carlos; Palenzuela, Carlos; Yungelson, Lev R; Villaseñor, Eduardo J. S; Appleby, Stephen; Taniguchi, Keisuke; Dhurandhar, Sanjeev V; Bacon, David; Newman, Ezra T; Baker, Tessa; Baldi, Marco; Bartolo, Nicola; Blanchard, Alain; Bonvin, Camille; Borgani, Stefano; Branchini, Enzo; Burrage, Clare; Camera, Stefano; Carbone, Carmelita; Casarini, Luciano; Cropper, Mark; de Rham, Claudia; Di Porto, Cinzia; Ealet, Anne; Ferreira, Pedro G; Finelli, Fabio; García-Bellido, Juan; Giannantonio, Tommaso; Guzzo, Luigi; Heavens, Alan; Heisenberg, Lavinia; Heymans, Catherine; Hoekstra, Henk; Hollenstein, Lukas; Holmes, Rory; Horst, Ole; Jahnke, Knud; Kitching, Thomas D; Koivisto, Tomi; Kunz, Martin; La Vacca, Giuseppe; March, Marisa; Majerotto, Elisabetta; Markovic, Katarina; Marsh, David; Marulli, Federico; Massey, Richard; Mellier, Yannick; Mota, David F; Nunes, Nelson J; Percival, Will; Pettorino, Valeria; Porciani, Cristiano; Quercellini, Claudia; Read, Justin; Rinaldi, Massimiliano; Sapone, Domenico; Scaramella, Roberto; Skordis, Constantinos; Simpson, Fergus; Taylor, Andy; Thomas, Shaun; Trotta, Roberto; Verde, Licia; Vernizzi, Filippo; Vollmer, Adrian; Wang, Yun; Weller, Jochen; Zlosnik, Tom

    ...We review the present status of black hole thermodynamics. Our review includes discussion of classical black hole thermodynamics, Hawking radiation from black holes, the generalized second law, and the issue of entropy bounds...

  8. Chemical thermodynamics. An introduction

    Energy Technology Data Exchange (ETDEWEB)

    Keszei, Ernoe [Budapest Univ. (Hungary). Dept. of Physical Chemistry

    2012-07-01

    Eminently suitable as a required textbook comprising complete material for or an undergraduate chemistry major course in chemical thermodynamics. Clearly explains details of formal derivations that students can easily follow and so master applied mathematical operations. Offers problems and solutions at the end of each chapter for self-test and self- or group study. This course-derived undergraduate textbook provides a concise explanation of the key concepts and calculations of chemical thermodynamics. Instead of the usual 'classical' introduction, this text adopts a straightforward postulatory approach that introduces thermodynamic potentials such as entropy and energy more directly and transparently. Structured around several features to assist students' understanding, Chemical Thermodynamics: - Develops applications and methods for the ready treatment of equilibria on a sound quantitative basis. - Requires minimal background in calculus to understand the text and presents formal derivations to the student in a detailed but understandable way. - Offers end-of-chapter problems (and answers) for self-testing and review and reinforcement, of use for self- or group study. This book is suitable as essential reading for courses in a bachelor and master chemistry program and is also valuable as a reference or textbook for students of physics, biochemistry and materials science.

  9. Thermodynamics with Design Problems.

    Science.gov (United States)

    Cilento, E. V.; Sears, J. T.

    1983-01-01

    Discusses how basic thermodynamics concepts are integrated with design problems. Includes course goals, instructional strategies, and major advantages/disadvantages of the integrated design approach. Advantages include making subject more concrete, emphasizing interrelation of variables, and reinforcing concepts by use in design analysis; whereas…

  10. Thermodynamics of meat proteins

    NARCIS (Netherlands)

    Sman, van der R.G.M.

    2012-01-01

    We describe the water activity of meat, being a mixture of proteins, salts and water, by the Free-Volume-Flory–Huggins (FVFH) theory augmented with the equation. Earlier, the FVFH theory is successfully applied to describe the thermodynamics to glucose homopolymers like starch, dextrans and

  11. Thermodynamics and statistical mechanics

    CERN Document Server

    Landsberg, Peter T

    1990-01-01

    Exceptionally articulate treatment combines precise mathematical style with strong physical intuition. Wide range of applications includes negative temperatures, negative heat capacities, special and general relativistic effects, black hole thermodynamics, gravitational collapse, more. Over 100 problems with worked solutions. Advanced undergraduate, graduate level. Table of applications. Useful formulas and other data.

  12. Nonequilibrium thermodynamics of nucleation

    NARCIS (Netherlands)

    Schweizer, M.; Sagis, L.M.C.

    2014-01-01

    We present a novel approach to nucleation processes based on the GENERIC framework (general equation for the nonequilibrium reversible-irreversible coupling). Solely based on the GENERIC structure of time-evolution equations and thermodynamic consistency arguments of exchange processes between a

  13. Thermodynamic stabilization of colloids

    NARCIS (Netherlands)

    Stol, R.J.; Bruyn, P.L. de

    An analysis is given of the conditions necessary for obtaining a thermodynamically stable dispersion (TSD) of solid particles in a continuous aqueous solution phase. The role of the adsorption of potential-determining ions at the planar interface in lowering the interfacial free energy (γ) to

  14. The thermodynamics of portfolios

    OpenAIRE

    Piotrowski, Edward W.; Jan Sladkowski

    2000-01-01

    We propose a new method of valuation of portfolios and their respective investing strategies. To this end we define a canonical ensemble of portfolios that allows to use the formalism of thermodynamics. (final version published in Acta Phys.Pol.B,32(2001)597-604)

  15. On Teaching Thermodynamics

    Science.gov (United States)

    Debbasch, F.

    2011-01-01

    The logical structure of classical thermodynamics is presented in a modern, geometrical manner. The first and second law receive clear, operatively oriented statements and the Gibbs free energy extremum principle is fully discussed. Applications relevant to chemistry, such as phase transitions, dilute solutions theory and, in particular, the law…

  16. Thermodynamical Arguments against Evolution

    Science.gov (United States)

    Rosenhouse, Jason

    2017-01-01

    The argument that the second law of thermodynamics contradicts the theory of evolution has recently been revived by anti-evolutionists. In its basic form, the argument asserts that whereas evolution implies that there has been an increase in biological complexity over time, the second law, a fundamental principle of physics, shows this to be…

  17. Thermodynamics Far from the Thermodynamic Limit.

    Science.gov (United States)

    de Miguel, Rodrigo; Rubí, J Miguel

    2017-11-16

    Understanding how small systems exchange energy with a heat bath is important to describe how their unique properties can be affected by the environment. In this contribution, we apply Landsberg's theory of temperature-dependent energy levels to describe the progressive thermalization of small systems as their spectrum is perturbed by a heat bath. We propose a mechanism whereby the small system undergoes a discrete series of excitations and isentropic spectrum adjustments leading to a final state of thermal equilibrium. This produces standard thermodynamic results without invoking system size. The thermal relaxation of a single harmonic oscillator is analyzed as a model example of a system with a quantized spectrum than can be embedded in a thermal environment. A description of how the thermal environment affects the spectrum of a small system can be the first step in using environmental factors, such as temperature, as parameters in the design and operation of nanosystem properties.

  18. Conceptests for a Chemical Engineering Thermodynamics Course

    Science.gov (United States)

    Falconer, John L.

    2007-01-01

    Examples of conceptests and suggestions for preparing them for use in an undergraduate, chemical engineering thermodynamics course are presented. Conceptests, combined with hand-held transmitters (clickers), is an effective method to engage students in class. This method motivates students, improves their functional understanding of…

  19. Surface tension of aqueous electrolyte solutions. Thermodynamics

    NARCIS (Netherlands)

    Drzymala, J.; Lyklema, J.

    2012-01-01

    A thermodynamic theory is developed for obtaining the enthalpic and entropic contributions to the surface excess Gibbs energy of electrolyte solutions from the dependence of the surface tension on concentration and temperature. For elaboration, accurate activity coefficients in solution as functions

  20. Thermodynamic stabilities of the generalized Boltzmann entropies

    Science.gov (United States)

    Wada, Tatsuaki

    2004-09-01

    We consider the thermodynamic stability conditions (TSC) on the Boltzmann entropies generalized by Tsallis’ q- and Kaniadakis’ κ-deformed logarithmic functions. It is shown that the corresponding TSCs are not necessarily equivalent to the concavity of the generalized Boltzmann entropies with respect to internal energy. Nevertheless, both the TSCs are equivalent to the positivity of standard heat capacity.

  1. Thermodynamic significance of human basal metabolism

    Science.gov (United States)

    Wang, Cuncheng

    1993-06-01

    The human basal state, a non-equilibrium steady state, is analysed in this paper in the light of the First and Second Laws of Thermodynamics whereby the thermodynamic significance of the basal metabolic rate and its distinction to the dissipation function and exergy loss are identified. The analysis demonstrates the correct expression of the effects of the blood flow on the heat balance in a human-body bio-heat model and the relationship between the basal metabolic rate and the blood perfusion.

  2. Thermodynamics for the practicing engineer

    CERN Document Server

    Theodore, Louis; Vanvliet, Timothy

    2009-01-01

    This book concentrates specifically on the applications of thermodynamics, rather than the theory. It addresses both technical and pragmatic problems in the field, and covers such topics as enthalpy effects, equilibrium thermodynamics, non-ideal thermodynamics and energy conversion applications. Providing the reader with a working knowledge of the principles of thermodynamics, as well as experience in their application, it stands alone as an easy-to-follow self-teaching aid to practical applications and contains worked examples.

  3. Thermodynamic stability limits of simple monoatomic materials.

    Science.gov (United States)

    Gallington, Leighanne C; Bongiorno, Angelo

    2010-05-07

    This computational study addresses the thermodynamical stability of superheated crystals. Molecular dynamics simulations are employed to derive the caloric curves of the solid and liquid phases of a material. Caloric curves are used to derive thermodynamic state functions, the parameters of the equilibrium melting phase transition, and the regions of thermodynamical stability of the liquid and solid phases. Molecular dynamics trajectories are also analyzed to gain insight on the mechanisms leading to the instability of the homogeneous superheated solid phase. This study shows that in simple and homogeneous solids the configurational entropy is not zero and that its excitations can occur without disrupting the crystallinity of the lattice. The superheating and supercooling limits of the solid and liquid phases are found to correspond to states of equal entropy and enthalpy.

  4. Evaluation of Bond Strength between Grooved Titanium Alloy Implant Abutments and Provisional Veneering Materials after Surface Treatment of the Abutments: AnIn vitroStudy.

    Science.gov (United States)

    Venkat, Gowtham; Krishnan, Murugesan; Srinivasan, Suganya; Balasubramanian, Muthukumar

    2017-01-01

    Titanium has become the material of choice with greater applications in dental implants. The success of the dental implant does not only depend on the integration of the implant to the bone but also on the function and longevity of the superstructure. The clinical condition that demands long-term interim prosthesis is challenging owing to the decreased bond between the abutment and the veneering material. Hence, various surface treatments are done on the abutments to increase the bond strength. This study aimed to evaluate the bond strength between the abutment and the provisional veneering materials by surface treatments such as acid etching, laser etching, and sand blasting of the abutment. Forty titanium alloy abutments of 3 mm diameter and 11 mm height were grouped into four groups with ten samples. Groups A, B, C, and D are untreated abutments, sand blasted with 110 μm aluminum particles, etched with 1% hydrofluoric acid and 30% nitric acid, and laser etched with Nd: YAG laser, respectively. Provisional crowns were fabricated with bis-acrylic resin and cemented with noneugenol temporary luting cement. The shear bond strength was measured in universal testing machine using modified Shell-Nielsen shear test after the cemented samples were stored in water at 25°C for 24 h. Load was applied at a constant cross head speed of 5 mm/min until a sudden decrease in resistance indicative of bond failure was observed. The corresponding force values were recorded, and statistical analysis was done using one-way ANOVA and Newman-Keuls post hoc test. The laser-etched samples showed higher bond strength. Among the three surface treatments, laser etching showed the highest bond strength between titanium alloy implant abutment and provisional restorations. The sand-blasted surfaces demonstrated a significant difference in bond strength compared to laser-etched surfaces. The results of this study confirmed that a combination of surface treatments and bond agents enhances the

  5. Heats of formation and thermodynamic functions for C2H, C3H, and C4H from 300 K to 6000 K

    Science.gov (United States)

    Saturno, A. F.

    1982-01-01

    A review of the energy level and heat of formation data for the species C2H, C3H, and C4H is given. The procedure for computing thermochemical data from partition function is also reviewed. Working expressions for approximate partition functions, free-energy function, enthalpy function, and heat capacity for a linear polyatomic species are presented.

  6. Vector-controlled alveolar distraction osteogenesis using an implant-fixed provisional prosthesis: a case report.

    Science.gov (United States)

    Kawashima, Wataru; Takayama, Kenichi; Fujii, Ryosuke; Matsubara, Yuuri; Kirita, Tadaaki

    2013-02-01

    This is a case report of anterosuperior alveolar distraction using an implant-fixed provisional prosthesis. Osteotomy and placement of a distraction device were performed in a healthy 69-year-old woman. To avoid lingual inclination during the distraction period, the device's rod was buried in the labial side of a provisional prosthesis supported by posterior implants. The mandibular bone was obliquely distracted by 0.3 mm every 2 days. Implant insertion was performed, and a good prognosis was anticipated. Inclination is thought to be caused by soft tissue on the lingual side. Many reports propose methods to avoid inclination, but these methods require established support from the teeth and cannot be adapted for an edentulous case. The method reported here is useful for distraction osteogenesis because it can be adapted for edentulous cases.

  7. A provisional bibliography of Asian martial arts periodicals published in Spain (1961-2009

    Directory of Open Access Journals (Sweden)

    Carlos Gutiérrez-García

    2012-07-01

    Full Text Available A provisional bibliography about Asian martial arts periodicals published in Spain from 1961, first journal’s publication date, to 2009 is presented. Asian martial arts journals were just included for preparing this bibliography. Main public documentary centres as well as personal archives were visited for information searching and data mining. Analysis process was complex due to the scarce number of this kind of publications collected in public institutions. 66 periodicals were discovered and several useful elements were detailed for their description and documentary analysis (title, type of publication, period, frequency, issues, editor, place of publication, ISSN and a brief explanation of their editorial line. Despite its provisional character, this bibliography shows the great amount and variety of data contained in these periodicals, turning into a relevant resource for studying the martial arts’ history in Spain.

  8. An Investigation Into the Integrity of Fit of Provisional Crowns Using Current Proprietary Temporary Crown Materials.

    Science.gov (United States)

    Taylor, Philip D; Georgakis, Georgios; Niggli, Jason

    2016-06-01

    Three methods of direct provisional crown construction were investigated for accuracy of marginal fit. A modified proprietary crown coping was compared to Bis GMA and isobutyl methacrylate resin provisional crowns with margins modified by using a flowable composite and 'bead on' isobutyl methacrylate respectively. Measurement was at 50x magnification at seven sites over the fit surface. Data was analyzed using SPSS version 13.0.1 and measurement compared using the Mann Whitney test set at a significance level of 0.05. Reliability was checked using the Bland Altman test. Statistical significant differences were found between the three groups. The order of best fit was Bis-GMA and flowable composite > isobutyl methacrylate with 'bead on' margins > Bis-GMA modified implant temporary coping. The clinical significance is that the Bis GMA and flowable composite combination can be used with equal confidence to traditional methods of temporarisation.

  9. Construction of microcanonical entropy on thermodynamic pillars

    Science.gov (United States)

    Campisi, Michele

    2015-05-01

    A question that is currently highly debated is whether the microcanonical entropy should be expressed as the logarithm of the phase volume (volume entropy, also known as the Gibbs entropy) or as the logarithm of the density of states (surface entropy, also known as the Boltzmann entropy). Rather than postulating them and investigating the consequence of each definition, as is customary, here we adopt a bottom-up approach and construct the entropy expression within the microcanonical formalism upon two fundamental thermodynamic pillars: (i) The second law of thermodynamics as formulated for quasistatic processes: δ Q /T is an exact differential, and (ii) the law of ideal gases: P V =kBN T . The first pillar implies that entropy must be some function of the phase volume Ω . The second pillar singles out the logarithmic function among all possible functions. Hence the construction leads uniquely to the expression S =kBlnΩ , that is, the volume entropy. As a consequence any entropy expression other than that of Gibbs, e.g., the Boltzmann entropy, can lead to inconsistencies with the two thermodynamic pillars. We illustrate this with the prototypical example of a macroscopic collection of noninteracting spins in a magnetic field, and show that the Boltzmann entropy severely fails to predict the magnetization, even in the thermodynamic limit. The uniqueness of the Gibbs entropy, as well as the demonstrated potential harm of the Boltzmann entropy, provide compelling reasons for discarding the latter at once.

  10. Adsorption of C.I. Reactive Red 228 and Congo Red dye from aqueous solution by amino-functionalized Fe3O4 particles: kinetics, equilibrium, and thermodynamics.

    Science.gov (United States)

    Yan, Ting-guo; Wang, Li-Juan

    2014-01-01

    A magnetic adsorbent was synthesized by γ-aminopropyltriethoxysilane (APTES) modification of Fe(3)O(4) particles using a two-step process. Scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), X-ray photoelectron spectroscopy (XPS), and vibration sample magnetometry were used to characterize the obtained magnetic adsorbent. EDS and XPS showed that APTES polymer was successfully introduced onto the as-prepared Fe(3)O(4)/APTES particle surfaces. The saturation magnetization of the magnetic adsorbent was around 65 emu g(-1), which indicated that the dye can be removed fast and efficiently from aqueous solution with an external magnetic field. The maximum adsorption capacities of Fe(3)O(4)/APTES for C.I. Reactive Red 228 (RR 228) and Congo Red (CR) were 51.4 and 118.8 mg g(-1), respectively. The adsorption of C.I. Reactive Red 228 (RR 228) and Congo Red (CR) on Fe(3)O(4)/APTES particles corresponded well to the Langmuir model and the Freundlich model, respectively. The adsorption processes for RR 228 and CR followed the pseudo-second-order model. The Boyd's film-diffusion model showed that film diffusion also played a major role in the studied adsorption processes for both dyes. Thermodynamic study indicated that both of the adsorption processes of the two dyes are spontaneous exothermic.

  11. Thermodynamic analysis of (bi)sulphate adsorption on a Pt(1 1 1) electrode as a function of pH

    Energy Technology Data Exchange (ETDEWEB)

    Garcia-Araez, Nuria; Climent, Victor; Rodriguez, Paramaconi; Feliu, Juan M. [Instituto de Electroquimica, Universidad de Alicante, Apt. 99, E-03080 Alicante (Spain)

    2008-10-01

    A complete thermodynamic study of (bi)sulphate adsorption on Pt(1 1 1) electrodes from solutions at four different pHs (pH 0.43, 2.1, 3.1 and 4.1) is reported. The effect of pH on the sum of the Gibbs excesses of sulphate and bisulphate species, standard Gibbs energies of adsorption and formal partial charge numbers is analyzed. The results provide relevant information on the nature of species involved in the different voltammetric features. The experiments at pH 0.43 were performed in a higher base electrolyte concentration (0.5 M), that allows the study of (bi)sulphate adsorption in a broader range of concentrations. Under these conditions, two adsorption steps are clearly defined, associated to two different voltammetric features, between 0.30 and 0.60 V and between 0.65 and 0.90 V (standard hydrogen scale, SHE). Once the pH is increased, a marked decrease in absolute value of the (bi)sulphate adsorption Gibbs energy is observed, concomitant with an increasing amount of OH co-adsorption. (author)

  12. The Paediatric Rheumatology International Trials Organisation provisional criteria for the evaluation of response to therapy in juvenile dermatomyositis

    DEFF Research Database (Denmark)

    Ruperto, Nicolino; Pistorio, Angela; Ravelli, Angelo

    2010-01-01

    To develop a provisional definition for the evaluation of response to therapy in juvenile dermatomyositis (DM) based on the Paediatric Rheumatology International Trials Organisation juvenile DM core set of variables....

  13. Comparative in vitro evaluation of CAD/CAM vs conventional provisional crowns.

    Science.gov (United States)

    Abdullah, Adil Othman; Tsitrou, Effrosyni A; Pollington, Sarah

    2016-01-01

    This study compared the marginal gap, internal fit, fracture strength, and mode of fracture of CAD/CAM provisional crowns with that of direct provisional crowns. An upper right first premolar phantom tooth was prepared for full ceramic crown following tooth preparation guidelines. The materials tested were: VITA CAD-Temp®, Polyetheretherketone "PEEK", Telio CAD-Temp, and Protemp™4 (control group). The crowns were divided into four groups (n=10), Group1: VITA CAD-Temp®, Group 2: PEEK, Group 3: Telio CAD-Temp, and Group 4: Protemp™4. Each crown was investigated for marginal and internal fit, fracture strength, and mode of fracture. Statistical analysis was performed using GraphPad Prism software version 6.0. The average marginal gap was: VITA CAD-Temp® 60.61 (±9.99) µm, PEEK 46.75 (±8.26) µm, Telio CAD-Temp 56.10 (±5.65) µm, and Protemp™4 193.07(±35.96) µm (PCAD-Temp® 124.94 (±22.96) µm, PEEK 113.14 (±23.55) µm, Telio CAD-Temp 110.95 (±11.64) µm, and Protemp™4 143.48(±26.74) µm. The average fracture strength was: VITA CAD-Temp® 361.01 (±21.61) N, PEEK 802.23 (±111.29) N, Telio CAD-Temp 719.24 (±95.17) N, and Protemp™4 416.40 (±69.14) N. One-way ANOVA test showed a statistically significant difference for marginal gap, internal gap, and fracture strength between all groups (p0.05). CAD/CAM fabricated provisional crowns demonstrated superior fit and better strength than direct provisional crowns.

  14. Immediate provisional restoration of a single-tooth implant in the esthetic zone: A case report

    OpenAIRE

    Fu, Po-Sung; Wu, Yi-Min; Tsai, Ching-Fang; Huang, Ta-Ko; Chen, Wen-Cheng; Hung, Chun-Cheng; 傅柏松,; 吳逸民,; 蔡菁芳,; 黃大可; 陳文正,; 洪純正,

    2011-01-01

    Immediate implant restoration of single implants may demonstrate a positive effect on peri-implant soft tissue. Placement of a provisional restoration following implant surgery can create soft tissue contours that resemble normal gingival topography before placement of the definitive prosthesis. This article describes a staged approach of the mandibular permanent right central incisor, which was congenital missing. The proper space for restoration of the missing incisor was created through or...

  15. Biomechanical impact of provisional stenting and balloon dilatation on coronary bifurcation: clinical implications.

    Science.gov (United States)

    Chen, Henry Y; Al-Saadon, Khalid; Louvard, Yves; Kassab, Ghassan S

    2017-07-01

    In-stent restenosis (ISR) and stent thrombosis remain clinically significant problems for bifurcations. Although the role of wall shear stress (WSS) has been well investigated, the role of circumferential wall stresses (CWS) has not been well studied in provisional stenting with and without final kissing balloon (FKB). We hypothesized that the perturbation of CWS at the SB in provisional stenting and balloon dilatation is an important factor in addition to WSS, and, hence, may affect restenosis rates (i.e., higher CWS correlates with higher restenosis). To test this hypothesis, we developed computational models of stent, FKB at bifurcation, and finite element simulations that considered both fluid and solid mechanics of the vessel wall. We computed the stress ratio (CWS/WSS) to show potential correlation with restenosis in clinical studies (i.e., higher stress ratio correlates with higher restenosis). Our simulation results show that stenting in the main branch (MB) increases the maximum CWS in the side branch (SB) and, hence, yields a higher stress ratio in the SB, as compared with the MB. FKB dilatation decreases the CWS and increases WSS, which collectively lowers the stress ratio in the SB. The changes of stress ratio were correlated positively with clinical data in provisional stenting and FKB. Both fluid and solid mechanics need to be evaluated when considering various stenting techniques at bifurcations, as solid stresses also play an important role in clinical outcome. An integrative index of bifurcation mechanics is the stress ratio that considers both CWS and WSS.NEW & NOTEWORTHY Although the role of wall shear stress (WSS) has been well investigated, the role of circumferential wall stresses (CWS) has not been well studied in provisional stenting with and without final kissing balloon. Both fluid and solid mechanics need to be evaluated when considering various stenting techniques at bifurcations. An integrative index of bifurcation mechanics is the

  16. Provisional in-silico biopharmaceutics classification (BCS) to guide oral drug product development

    OpenAIRE

    Wolk O; Agbaria R; Dahan A

    2014-01-01

    Omri Wolk, Riad Agbaria, Arik Dahan Department of Clinical Pharmacology, School of Pharmacy, Faculty of Health Sciences, Ben-Gurion University of the Negev, Beer-Sheva, Israel Abstract: The main objective of this work was to investigate in-silico predictions of physicochemical properties, in order to guide oral drug development by provisional biopharmaceutics classification system (BCS). Four in-silico methods were used to estimate LogP: group contribution (CLogP) using two different softwa...

  17. Examining the provisional guidelines for weight gain in twin pregnancies: a retrospective cohort study

    OpenAIRE

    Lutsiv, Olha; Hulman, Adam; Woolcott, Christy; Beyene, Joseph; Giglia, Lucy; Armson, B. Anthony; Dodds, Linda; Neupane, Binod; McDonald, Sarah D

    2017-01-01

    Background Weight gain during pregnancy has an important impact on maternal and neonatal health. Unlike the Institute of Medicine (IOM) recommendations for weight gain in singleton pregnancies, those for twin gestations are termed “provisional”, as they are based on limited data. The objectives of this study were to determine the neonatal and maternal outcomes associated with gaining weight below, within and above the IOM provisional guidelines on gestational weight gain in twin pregnancies, ...

  18. The American Volunteer Soldier: Will He Fight. (A Provisional Attitudinal Analysis)

    Science.gov (United States)

    1975-06-02

    NUMBER 4. TITLE (end Subtitlm) THE AMERICAN VOLUNTEER SOLDIER: WILL HE FIGHT? (A PROVISIONAL ATTITUDINAL ANALYSIS) 5. TYPE OF REPORT A PERIOD... Psychologycal Solutions to Social Problems; An Introduction to Social Technology. New York: Academic Press, 1971. Walton, George, COL, USA (Ret...QUESTIONNAIRE. There are several types of questions in this questionnaire. EXAMPLES of the types you will encounter are listed below: FILL IN: [EXAMPLE

  19. Influence of immediate loading on provisional restoration in dental implant stability

    Science.gov (United States)

    Ikbal, M.; Odang, R. W.; Indrasari, M.; Dewi, R. S.

    2017-08-01

    The success of dental implant treatment is determined by the primary stability at placement. One factor that could influence this stability is occlusal loading through provisional restoration. Two types of loading protocols are usually used: immediate and delayed loading. However, some controversies remain about the influence of occlusal loading on implant stability. Therefore, the influence of immediate loading on implant stability must be studied. An animal study was conducted by placing nine dental implants in the mandibular jaw of three Macaca fascicularis. Provisional restorations with various occlusal contacts (no, light, and normal contact) were placed on the implant. The implant stability was measured using the Ostell ISQ three times: immediately (baseline) and at the first and second months after implant placement. The implant stability between implants with no and normal occlusal contact as well as light and normal occlusal contact showed significant differences (p implant placement. However, no significant increase (p > 0.05) in implant stability was seen at the baseline and the first and second months after implant placement for all occlusal contact groups. Immediate loading influenced the implant stability, and provisional restoration of implant without occlusal contact showed the highest implant stability.

  20. Equivalence of black hole thermodynamics between a generalized theory of gravity and the Einstein theory

    OpenAIRE

    Koga, Jun-ichirou; Maeda, Kei-ichi

    1998-01-01

    We analyze black hole thermodynamics in a generalized theory of gravity whose Lagrangian is an arbitrary function of the metric, the Ricci tensor and a scalar field. We can convert the theory into the Einstein frame via a "Legendre" transformation or a conformal transformation. We calculate thermodynamical variables both in the original frame and in the Einstein frame, following the Iyer--Wald definition which satisfies the first law of thermodynamics. We show that all thermodynamical variabl...

  1. Thermodynamics of Crystalline States

    CERN Document Server

    Fujimoto, Minoru

    2013-01-01

    Thermodynamics is a well-established discipline of physics for properties of matter in thermal equilibrium with the surroundings. Applying to crystals, however, the laws encounter undefined properties of crystal lattice, which therefore need to be determined for a clear and well-defined description of crystalline states. Thermodynamics of Crystalline States explores the roles played by order variables and dynamic lattices in crystals in a wholly new way. The book begins by clarifying basic concepts for stable crystals. Next, binary phase transitions are discussed to study collective motion of order variables, as described mostly as classical phenomena. New to this edition is the examination of magnetic crystals, where magnetic symmetry is essential for magnetic phase transitions. The multi-electron system is also discussed  theoretically, as a quantum-mechanical example, for superconductivity in metallic crystals. Throughout the book, the role played by the lattice is emphasized and studied in-depth. Thermod...

  2. Mechanics and thermodynamics

    CERN Document Server

    Demtröder, Wolfgang

    2017-01-01

    This introduction to classical mechanics and thermodynamics provides an accessible and clear treatment of the fundamentals. Starting with particle mechanics and an early introduction to special relativity this textbooks enables the reader to understand the basics in mechanics. The text is written from the experimental physics point of view, giving numerous real life examples and applications of classical mechanics in technology. This highly motivating presentation deepens the knowledge in a very accessible way. The second part of the text gives a concise introduction to rotational motion, an expansion to rigid bodies, fluids and gases. Finally, an extensive chapter on thermodynamics and a short introduction to nonlinear dynamics with some instructive examples intensify the knowledge of more advanced topics. Numerous problems with detailed solutions are perfect for self study.

  3. A provisional regulatory gene network for specification of endomesoderm in the sea urchin embryo

    Science.gov (United States)

    Davidson, Eric H.; Rast, Jonathan P.; Oliveri, Paola; Ransick, Andrew; Calestani, Cristina; Yuh, Chiou-Hwa; Minokawa, Takuya; Amore, Gabriele; Hinman, Veronica; Arenas-Mena, Cesar; hide

    2002-01-01

    We present the current form of a provisional DNA sequence-based regulatory gene network that explains in outline how endomesodermal specification in the sea urchin embryo is controlled. The model of the network is in a continuous process of revision and growth as new genes are added and new experimental results become available; see http://www.its.caltech.edu/mirsky/endomeso.htm (End-mes Gene Network Update) for the latest version. The network contains over 40 genes at present, many newly uncovered in the course of this work, and most encoding DNA-binding transcriptional regulatory factors. The architecture of the network was approached initially by construction of a logic model that integrated the extensive experimental evidence now available on endomesoderm specification. The internal linkages between genes in the network have been determined functionally, by measurement of the effects of regulatory perturbations on the expression of all relevant genes in the network. Five kinds of perturbation have been applied: (1) use of morpholino antisense oligonucleotides targeted to many of the key regulatory genes in the network; (2) transformation of other regulatory factors into dominant repressors by construction of Engrailed repressor domain fusions; (3) ectopic expression of given regulatory factors, from genetic expression constructs and from injected mRNAs; (4) blockade of the beta-catenin/Tcf pathway by introduction of mRNA encoding the intracellular domain of cadherin; and (5) blockade of the Notch signaling pathway by introduction of mRNA encoding the extracellular domain of the Notch receptor. The network model predicts the cis-regulatory inputs that link each gene into the network. Therefore, its architecture is testable by cis-regulatory analysis. Strongylocentrotus purpuratus and Lytechinus variegatus genomic BAC recombinants that include a large number of the genes in the network have been sequenced and annotated. Tests of the cis-regulatory predictions of

  4. Thermodynamics and emergent universe

    OpenAIRE

    Ghosh, Saumya; Gangopadhyay, Sunandan

    2016-01-01

    We show that in the isentropic scenario the first order thermodynamical particle creation model gives an emergent universe solution even when the chemical potential is non-zero. However there exists no emergent universe scenario in the second order non-equilibrium theory for the particle creation model. We then point out a correspondence between the particle creation model with barotropic equation of state and the equation of state giving rise to an emergent universe without particle creation...

  5. Homogeneity and thermodynamic identities in geometrothermodynamics

    Energy Technology Data Exchange (ETDEWEB)

    Quevedo, Hernando [Universidad Nacional Autonoma de Mexico, Instituto de Ciencias Nucleares (Mexico); Universita di Roma ' ' La Sapienza' ' , Dipartimento di Fisica, Rome (Italy); ICRANet, Rome (Italy); Quevedo, Maria N. [Universidad Militar Nueva Granada, Departamento de Matematicas, Facultad de Ciencias Basicas, Bogota (Colombia); Sanchez, Alberto [CIIDET, Departamento de Posgrado, Queretaro (Mexico)

    2017-03-15

    We propose a classification of thermodynamic systems in terms of the homogeneity properties of their fundamental equations. Ordinary systems correspond to homogeneous functions and non-ordinary systems are given by generalized homogeneous functions. This affects the explicit form of the Gibbs-Duhem relation and Euler's identity. We show that these generalized relations can be implemented in the formalism of black hole geometrothermodynamics in order to completely fix the arbitrariness present in Legendre invariant metrics. (orig.)

  6. The discovery of thermodynamics

    Science.gov (United States)

    Weinberger, Peter

    2013-07-01

    Based on the idea that a scientific journal is also an "agora" (Greek: market place) for the exchange of ideas and scientific concepts, the history of thermodynamics between 1800 and 1910 as documented in the Philosophical Magazine Archives is uncovered. Famous scientists such as Joule, Thomson (Lord Kelvin), Clausius, Maxwell or Boltzmann shared this forum. Not always in the most friendly manner. It is interesting to find out, how difficult it was to describe in a scientific (mathematical) language a phenomenon like "heat", to see, how long it took to arrive at one of the fundamental principles in physics: entropy. Scientific progress started from the simple rule of Boyle and Mariotte dating from the late eighteenth century and arrived in the twentieth century with the concept of probabilities. Thermodynamics was the driving intellectual force behind the industrial revolution, behind the enormous social changes caused by this revolution. The history of thermodynamics is a fascinating story, which also gives insights into the mechanism that seem to govern science.

  7. Functional, thermodynamics, structural and biological studies of in silico-identified inhibitors of Mycobacterium tuberculosis enoyl-ACP(CoA) reductase enzyme

    Science.gov (United States)

    Martinelli, Leonardo K. B.; Rotta, Mariane; Villela, Anne D.; Rodrigues-Junior, Valnês S.; Abbadi, Bruno L.; Trindade, Rogério V.; Petersen, Guilherme O.; Danesi, Giuliano M.; Nery, Laura R.; Pauli, Ivani; Campos, Maria M.; Bonan, Carla D.; de Souza, Osmar Norberto; Basso, Luiz A.; Santos, Diogenes S.

    2017-04-01

    Novel chemotherapeutics agents are needed to kill Mycobacterium tuberculosis, the main causative agent of tuberculosis (TB). The M. tuberculosis 2-trans-enoyl-ACP(CoA) reductase enzyme (MtInhA) is the druggable bona fide target of isoniazid. New chemotypes were previously identified by two in silico approaches as potential ligands to MtInhA. The inhibition mode was determined by steady-state kinetics for seven compounds that inhibited MtInhA activity. Dissociation constant values at different temperatures were determined by protein fluorescence spectroscopy. van’t Hoff analyses of ligand binding to MtInhA:NADH provided the thermodynamic signatures of non-covalent interactions (ΔH°, ΔS°, ΔG°). Phenotypic screening showed that five compounds inhibited in vitro growth of M. tuberculosis H37Rv strain. Labio_16 and Labio_17 compounds also inhibited the in vitro growth of PE-003 multidrug-resistant strain. Cytotoxic effects on Hacat, Vero and RAW 264.7 cell lines were assessed for the latter two compounds. The Labio_16 was bacteriostatic and Labio_17 bactericidal in an M. tuberculosis-infected macrophage model. In Zebrafish model, Labio_16 showed no cardiotoxicity whereas Labio_17 showed dose-dependent cardiotoxicity. Accordingly, a model was built for the MtInhA:NADH:Labio_16 ternary complex. The results show that the Labio_16 compound is a direct inhibitor of MtInhA, and it may represent a hit for the development of chemotherapeutic agents to treat TB.

  8. Beyond the Provisional Nature: Towards a Radical Concept of Practice

    Directory of Open Access Journals (Sweden)

    Luca Verzelloni

    2016-12-01

    Full Text Available Practice is one of the key concepts of our time. During the last 30 years, the Practice-Based Studies have spread all over the world. The “rediscovery” of practice has inspired many reflections and empirical researches, contributing to the recent development of the organizational and management studies. This article aims, on the one hand, to reconstruct the debate around the concept of practice and, on the other hand, discuss its meaning, as defined within the PBS. In this paper, it will be argued that practice should be conceived as a “radical concept”. This idea, coming from the political science, is the key to explore new universes of meaning and to read and compare the practitioners' activities, the functioning of organizations and the collective learning processes. The paper will introduce the phenomenon of the so-called Observatories of Civil Justice. These interprofessional communities represent a unique window on the Italian judicial system. This case study enables to critically analyse the concept of practice and to highlight its subtypes: experimental practice, solipsistic practice, diffused practice, concerted practice, fixed practice, institutionalized practice.

  9. Cantera and Cantera Electrolyte Thermodynamics Objects

    Energy Technology Data Exchange (ETDEWEB)

    2015-10-19

    Cantera is a suite of object-oriented software tools for problems involving chemical kinetics, thermodynamics, and/or transport processes. It is a multi-organizational effort to create and formulate high quality 0D and 1D constitutive modeling tools for reactive transport codes.Institutions involved with the effort include Sandia, MIT, Colorado School of Mines, U. Texas, NASA, and Oak Ridge National Labs. Specific to Sandia's contributions, the Cantera Electrolyte Thermo Objects (CETO) packages is comprised of add-on routines for Cantera that handle electrolyte thermochemistry and reactions within the overall Cantera package. Cantera is a C++ Cal Tech code that handles gas phase species transport, reaction, and thermodynamics. With this addition, Cantera can be extended to handle problems involving liquid phase reactions and transport in electrolyte systems, and phase equilibrium problemsinvolving concentrated electrolytes and gas/solid phases. A full treatment of molten salt thermodynamics and transport has also been implemented in CETO. The routines themselves consist of .cpp and .h files containing C++ objects that are derived from parent Cantera objects representing thermodynamic functions. They are linked unto the main Cantera libraries when requested by the user. As an addendum to the main thermodynamics objects, several utility applications are provided. The first is multiphase Gibbs free energy minimizer based on the vcs algorithm, called vcs_cantera. This code allows for the calculation of thermodynamic equilibrium in multiple phases at constant temperature and pressure. Note, a similar code capability exists already in Cantera. This version follows the same algorithm, but gas a different code-base starting point, and is used as a research tool for algorithm development. The second program, cttables, prints out tables of thermodynamic and kinetic information for thermodynamic and kinetic objects within Cantera. This program serves as a "Get the

  10. Thermodynamics: The Unique Universal Science

    Directory of Open Access Journals (Sweden)

    Wassim M. Haddad

    2017-11-01

    Full Text Available Thermodynamics is a physical branch of science that governs the thermal behavior of dynamical systems from those as simple as refrigerators to those as complex as our expanding universe. The laws of thermodynamics involving conservation of energy and nonconservation of entropy are, without a doubt, two of the most useful and general laws in all sciences. The first law of thermodynamics, according to which energy cannot be created or destroyed, merely transformed from one form to another, and the second law of thermodynamics, according to which the usable energy in an adiabatically isolated dynamical system is always diminishing in spite of the fact that energy is conserved, have had an impact far beyond science and engineering. In this paper, we trace the history of thermodynamics from its classical to its postmodern forms, and present a tutorial and didactic exposition of thermodynamics as it pertains to some of the deepest secrets of the universe.

  11. Thermodynamics of adaptive molecular resolution.

    Science.gov (United States)

    Delgado-Buscalioni, R

    2016-11-13

    A relatively general thermodynamic formalism for adaptive molecular resolution (AMR) is presented. The description is based on the approximation of local thermodynamic equilibrium and considers the alchemic parameter λ as the conjugate variable of the potential energy difference between the atomistic and coarse-grained model Φ=U(1)-U(0) The thermodynamic formalism recovers the relations obtained from statistical mechanics of H-AdResS (Español et al, J. Chem. Phys. 142, 064115, 2015 (doi:10.1063/1.4907006)) and provides relations between the free energy compensation and thermodynamic potentials. Inspired by this thermodynamic analogy, several generalizations of AMR are proposed, such as the exploration of new Maxwell relations and how to treat λ and Φ as 'real' thermodynamic variablesThis article is part of the themed issue 'Multiscale modelling at the physics-chemistry-biology interface'. © 2016 The Author(s).

  12. Time and Thermodynamics

    CERN Document Server

    Kirkland, Kyle

    2007-01-01

    Temperature is vital to the health and welfare of all living beings, and Earth's temperature varies considerably from place to place. Early humans could only live in warm areas such as the tropics. Although modern humans have the technology to keep their houses and offices warm even in cold environments, the growth and development of civilization has created unintentional effects. Cities are warmer than their surrounding regions, and on a global scale, Earth is experiencing rising temperatures. Thus, the science of thermodynamics offers an important tool to study these effects. "Time and

  13. Molecular thermodynamics of nonideal fluids

    CERN Document Server

    Lee, Lloyd L

    2013-01-01

    Molecular Thermodynamics of Nonideal Fluids serves as an introductory presentation for engineers to the concepts and principles behind and the advances in molecular thermodynamics of nonideal fluids. The book covers related topics such as the laws of thermodynamics; entropy; its ensembles; the different properties of the ideal gas; and the structure of liquids. Also covered in the book are topics such as integral equation theories; theories for polar fluids; solution thermodynamics; and molecular dynamics. The text is recommended for engineers who would like to be familiarized with the concept

  14. Thermodynamics of Accelerating Black Holes.

    Science.gov (United States)

    Appels, Michael; Gregory, Ruth; Kubizňák, David

    2016-09-23

    We address a long-standing problem of describing the thermodynamics of an accelerating black hole. We derive a standard first law of black hole thermodynamics, with the usual identification of entropy proportional to the area of the event horizon-even though the event horizon contains a conical singularity. This result not only extends the applicability of black hole thermodynamics to realms previously not anticipated, it also opens a possibility for studying novel properties of an important class of exact radiative solutions of Einstein equations describing accelerated objects. We discuss the thermodynamic volume, stability, and phase structure of these black holes.

  15. Calorimetry and thermodynamics of living systems

    Energy Technology Data Exchange (ETDEWEB)

    Lamprecht, Ingolf

    2003-10-14

    Calorimetry of living systems and classical thermodynamics developed in parallel, from Lavoisier's early ice calorimeter experiments on guinea pigs, followed by Dubrunfaut's macrocalorimetric research of fermentation processes and Atwater-Rosa's whole-body calorimetry on humans and domestic animals, to the introduction of the famous Tian-Calvet instrument that found entrance into so many different fields of biology. In this work, six examples of living-system calorimetry and thermodynamics are presented. These are: (i) glycolytic oscillations far off the thermodynamic equilibrium; (ii) growth and energy balances in fermenting and respiring yeast cultures; (iii) direct and indirect calorimetric monitoring of electrically stimulated reptile metabolism; (iv) biologic and climatic factors influencing the temperature constancy and distribution in the mound of a wood ant colony as an example of a complex ecological system; (v) energetic considerations on the clustering of European honeybees in winter as a means to save energy and stored food as well as for their Japanese counterparts in defending against hornet predators; and (vi) energetic and evolutionary aspects of the mass specific entropy production rate, the so-called bound dissipation or psiu-function. The examples presented here are just a very personal selection of living systems from a broad spectrum at all levels of complexity. Common for all of them is that they were investigated calorimetrically on the background of classical and irreversible thermodynamics.

  16. Thermodynamic hardness and the maximum hardness principle

    Science.gov (United States)

    Franco-Pérez, Marco; Gázquez, José L.; Ayers, Paul W.; Vela, Alberto

    2017-08-01

    An alternative definition of hardness (called the thermodynamic hardness) within the grand canonical ensemble formalism is proposed in terms of the partial derivative of the electronic chemical potential with respect to the thermodynamic chemical potential of the reservoir, keeping the temperature and the external potential constant. This temperature dependent definition may be interpreted as a measure of the propensity of a system to go through a charge transfer process when it interacts with other species, and thus it keeps the philosophy of the original definition. When the derivative is expressed in terms of the three-state ensemble model, in the regime of low temperatures and up to temperatures of chemical interest, one finds that for zero fractional charge, the thermodynamic hardness is proportional to T-1(I -A ) , where I is the first ionization potential, A is the electron affinity, and T is the temperature. However, the thermodynamic hardness is nearly zero when the fractional charge is different from zero. Thus, through the present definition, one avoids the presence of the Dirac delta function. We show that the chemical hardness defined in this way provides meaningful and discernible information about the hardness properties of a chemical species exhibiting integer or a fractional average number of electrons, and this analysis allowed us to establish a link between the maximum possible value of the hardness here defined, with the minimum softness principle, showing that both principles are related to minimum fractional charge and maximum stability conditions.

  17. The thermodynamic scale of inorganic crystalline metastability.

    Science.gov (United States)

    Sun, Wenhao; Dacek, Stephen T; Ong, Shyue Ping; Hautier, Geoffroy; Jain, Anubhav; Richards, William D; Gamst, Anthony C; Persson, Kristin A; Ceder, Gerbrand

    2016-11-01

    The space of metastable materials offers promising new design opportunities for next-generation technological materials, such as complex oxides, semiconductors, pharmaceuticals, steels, and beyond. Although metastable phases are ubiquitous in both nature and technology, only a heuristic understanding of their underlying thermodynamics exists. We report a large-scale data-mining study of the Materials Project, a high-throughput database of density functional theory-calculated energetics of Inorganic Crystal Structure Database structures, to explicitly quantify the thermodynamic scale of metastability for 29,902 observed inorganic crystalline phases. We reveal the influence of chemistry and composition on the accessible thermodynamic range of crystalline metastability for polymorphic and phase-separating compounds, yielding new physical insights that can guide the design of novel metastable materials. We further assert that not all low-energy metastable compounds can necessarily be synthesized, and propose a principle of 'remnant metastability'-that observable metastable crystalline phases are generally remnants of thermodynamic conditions where they were once the lowest free-energy phase.

  18. Thermodynamics of Fluid Polyamorphism

    Science.gov (United States)

    Anisimov, Mikhail A.; Duška, Michal; Caupin, Frédéric; Amrhein, Lauren E.; Rosenbaum, Amanda; Sadus, Richard J.

    2018-01-01

    Fluid polyamorphism is the existence of different condensed amorphous states in a single-component fluid. It is either found or predicted, usually at extreme conditions, for a broad group of very different substances, including helium, carbon, silicon, phosphorous, sulfur, tellurium, cerium, hydrogen, and tin tetraiodide. This phenomenon is also hypothesized for metastable and deeply supercooled water, presumably located a few degrees below the experimental limit of homogeneous ice formation. We present a generic phenomenological approach to describe polyamorphism in a single-component fluid, which is completely independent of the molecular origin of the phenomenon. We show that fluid polyamorphism may occur either in the presence or in the absence of fluid phase separation depending on the symmetry of the order parameter. In the latter case, it is associated with a second-order transition, such as in liquid helium or liquid sulfur. To specify the phenomenology, we consider a fluid with thermodynamic equilibrium between two distinct interconvertible states or molecular structures. A fundamental signature of this concept is the identification of the equilibrium fraction of molecules involved in each of these alternative states. However, the existence of the alternative structures may result in polyamorphic fluid phase separation only if mixing of these structures is not ideal. The two-state thermodynamics unifies all the debated scenarios of fluid polyamorphism in different areas of condensed-matter physics, with or without phase separation, and even goes beyond the phenomenon of polyamorphism by generically describing the anomalous properties of fluids exhibiting interconversion of alternative molecular states.

  19. Biochemical Thermodynamics under near Physiological Conditions

    Science.gov (United States)

    Mendez, Eduardo

    2008-01-01

    The recommendations for nomenclature and tables in Biochemical Thermodynamics approved by IUBMB and IUPAC in 1994 can be easily introduced after the chemical thermodynamic formalism. Substitution of the usual standard thermodynamic properties by the transformed ones in the thermodynamic equations, and the use of appropriate thermodynamic tables…

  20. Comparison of the color stability of provisional restorative materials after storing in different drinks

    Directory of Open Access Journals (Sweden)

    Merve Bankoğlu Güngör

    2016-05-01

    Full Text Available OBJECTIVE: The objective of the present study was to compare the color stability of provisional restorative materials after stroring in different drinks. MATERIALS AND METHOD: Thirty specimens (10 mm in diameter and 2 mm in thickness were prepared from three different materials (Temdent, TRIAD ve TelioCAD. Specimens were divided into six groups according to drinks (distilled water, coffee, tea, cola, red wine and fruit juice; n=5. Specimens were stored in these drinks at 37 °C for 48 hours. The L*, a*, b* values of the specimens were measured with a spectrophometer and recorded before and after storing in drinks. Then ΔE* values were calculated. The data were statistically analyzed using two-way analysis of variance (ANOVA and Tukey’s HSD post hoc tests (α=0.05. RESULTS: Difference between the ΔE* values of specimens stored in different drinks was statistically significant (p<0.05. Color change of TelioCAD specimens was smallest in cola drink and greatest in red wine. Color change of Temdent specimens was smallest in fruit juice and greatest in coffee. For TRIAD specimens, greater color change was observed in coffee, red wine, and tea, in descending order. When the results of storing in the same drink were compared, TRIAD showed the greatest values of color change in coffee and red wine in comparison to the other provisional materials (p<0.05. CONCLUSION: Color stability changed according to the type of the provisional material and the drink. When the drinks were evaluated, greater color changes were observed in coffee, and when the materials were evaluated greater color changes were observed in TRIAD.

  1. Methods for thermodynamic evaluation of battery state of health

    Science.gov (United States)

    Yazami, Rachid; McMenamin, Joseph; Reynier, Yvan; Fultz, Brent T

    2013-05-21

    Described are systems and methods for accurately characterizing thermodynamic and materials properties of electrodes and battery systems and for characterizing the state of health of electrodes and battery systems. Measurement of physical attributes of electrodes and batteries corresponding to thermodynamically stabilized electrode conditions permit determination of thermodynamic parameters, including state functions such as the Gibbs free energy, enthalpy and entropy of electrode/electrochemical cell reactions, that enable prediction of important performance attributes of electrode materials and battery systems, such as energy, power density, current rate, cycle life and state of health. Also provided are systems and methods for charging a battery according to its state of health.

  2. Thermodynamic assessment of the Al-Mg-Sm system

    Energy Technology Data Exchange (ETDEWEB)

    Jia, B.R. [School of Materials Science and Engineering, Central South University, ChangSha, Hunan 410083 (China); Liu, L.B. [School of Materials Science and Engineering, Central South University, ChangSha, Hunan 410083 (China)], E-mail: Pdc@mail.csu.edu.cn; Yi, D.Q. [School of Materials Science and Engineering, Central South University, ChangSha, Hunan 410083 (China); Jin, Z.P. [School of Materials Science and Engineering, Central South University, ChangSha, Hunan 410083 (China); State National Key Laboratory of Powder Metallurgy, Central South University, ChangSha, Hunan 410083 (China); Nie, J.F. [School of Physics and Materials Engineering, Monash University, Clayton Campus, Wellington Road, Clayton (Australia)

    2008-07-14

    The Al-Sm and Mg-Sm systems were thermodynamically optimized using the CALPHAD approach. The phases including Liquid, Bcc, Hcp and Rhom were treated as substitutional solution phases, of which the excess Gibbs energies were formulated with Redlich-Kister polynomial functions. The binary intermetallic compounds were treated as stoichiometric phases. Combining with the thermodynamic parameters of the Al-Mg binary systems cited from literature, the Al-Mg-Sm ternary system was thermodynamic extrapolated. The calculated phase equilibria are in good agreement with the experimental data.

  3. Phase transition and thermodynamic stability of topological black holes in Hořava-Lifshitz gravity

    Science.gov (United States)

    Ma, Meng-Sen; Zhao, Ren; Liu, Yan-Song

    2017-08-01

    On the basis of horizon thermodynamics, we study the thermodynamic stability and P-V criticality of topological black holes constructed in Hořava-Lifshitz (HL) gravity without the detailed-balance condition (with general ɛ). In the framework of horizon thermodynamics, we do not need the concrete black hole solution (the metric function) and the concrete matter fields. It is shown that the HL black hole for k=0 is always thermodynamically stable. For k=1 , the thermodynamic behaviors and P-V criticality of the HL black hole are similar to those of RN-AdS black hole for some \

  4. Thermodynamic geometry and phase transitions of AdS braneworld black holes

    Energy Technology Data Exchange (ETDEWEB)

    Chaturvedi, Pankaj, E-mail: cpankaj@iitk.ac.in; Sengupta, Gautam, E-mail: sengupta@iitk.ac.in

    2017-02-10

    The thermodynamics and phase transitions of charged RN–AdS and rotating Kerr–AdS black holes in a generalized Randall–Sundrum braneworld are investigated in the framework of thermodynamic geometry. A detailed analysis of the thermodynamics, stability and phase structures in the canonical and the grand canonical ensembles for these AdS braneworld black holes are described. The thermodynamic curvatures for both these AdS braneworld black holes are computed and studied as a function of the thermodynamic variables. Through this analysis we illustrate an interesting dependence of the phase structures on the braneworld parameter for these black holes.

  5. Diglycolamide-functionalized calix[4]arenes showing unusual complexation of actinide ions in room temperature ionic liquids: role of ligand structure, raiolytic stability, emission spectroscopy, and thermodynamic studies

    NARCIS (Netherlands)

    Mohapatra, Prasanta K.; Sengupta, A.; Iqbal, M.; Huskens, Jurriaan; Verboom, Willem

    2013-01-01

    Diglycolamide-functionalized calix[4]arenes (C4DGAs) with varying structural modifications were evaluated for actinide complexation from their extraction behavior toward actinide ions such as UO22+, Pu4+, PuO22+, and Am3+ in the room temperature ionic liquid (RTIL) 1-n-octyl-3-methylimidazolium

  6. Alternative thermodynamic cycle for the Stirling machine

    Science.gov (United States)

    Romanelli, Alejandro

    2017-12-01

    We develop an alternative thermodynamic cycle for the Stirling machine, where the polytropic process plays a central role. Analytical expressions for pressure and temperatures of the working gas are obtained as a function of the volume and the parameter that characterizes the polytropic process. This approach achieves closer agreement with the experimental pressure-volume diagram and can be adapted to any type of Stirling engine.

  7. Use of intraoral welding to stabilize dental implants in augmented sites for immediate provisionalization: a case report.

    Science.gov (United States)

    Avvanzo, Pierluigi; Fabrocini, Lelio A; Ciavarella, Domenico; Avvanzo, Andrea; Lo Muzio, Lorenzo; De Maio, Raffaele A

    2012-02-01

    Immediate implant rehabilitation of edentulous arches may be somewhat problematic because of anatomic situations involving insufficient bone thickness or height and tooth position. The aim of this report was to present a retrospective case series of dental implants placed into augmented sites (split crest or sinus augmentation) that were stabilized with an intraorally welded framework at the time of immediate provisionalization. An intraoral welding unit was used to join and stabilize implants as an orthopedic splint to break down forces applied on provisional restorations during healing and osseointegration. This approach allows for the immediate provisionalization of implants in bone-defective areas where multiple implant systems have been enacted. Forty-eight implants in 16 patients were inserted, welded together to a titanium framework, and immediately provisionalized during the same surgery in which split-crest or sinus augmentation procedures were performed. After removing the welded frameworks, 1 of 48 implants failed; the failed implant was associated with a sinus augmentation procedure. Intraoral welding stabilization may be a predictable procedure to allow immediate loading in augmented areas during healing time and to stabilize implants against nonaxial forces, thereby reducing the number of surgical and prosthetic sessions and making patients comfortable and accustomed to immediate fixed provisional and definitive restorations.

  8. Effect of different provisional cement remnant cleaning procedures including Er:YAG laser on shear bond strength of ceramics.

    Science.gov (United States)

    Zortuk, Mustafa; Gumus, Hasan Onder; Kilinc, Halil Ibrahim; Tuncdemir, Ali Riza

    2012-11-01

    The purpose of this study was to evaluate the effect of provisional cement removal by different dentin cleaning protocols (dental explorer, pumice, cleaning bur, Er:YAG laser) on the shear bond strength between ceramic and dentin. In total, 36 caries-free unrestored human third molars were selected as tooth specimens. Provisional restorations were fabricated and cemented with eugenol-free provisional cement. Then, disc-shaped ceramic specimens were fabricated and randomly assigned to four groups of dentin cleaning protocols (n = 9). Group 1 (control): Provisional cements were mechanically removed with a dental explorer. Group 2: The dentin surfaces were treated with a cleaning brush with pumice Group 3: The dentin surfaces were treated with a cleaning bur. Group 4: The provisional cements were removed by an Er:YAG laser. Self-adhesive luting cement was used to bond ceramic discs to dentin surfaces. Shear bond strength (SBS) was measured using a universal testing machine at a 0.05 mm/min crosshead speed. The data were analyzed using a Kolmogorov Smirnov, One-way ANOVA and Tukey HSD tests to perform multiple comparisons (α=0.05). THE DENTIN CLEANING METHODS DID NOT SIGNIFICANTLY AFFECT THE SBS OF CERAMIC DISCS TO DENTIN AS FOLLOWS: dental explorer, pumice, cleaning bur, and Er:YAG laser. The use of different cleaning protocols did not affect the SBS between dentin and ceramic surfaces.

  9. Effect of different provisional cement remnant cleaning procedures including Er:YAG laser on shear bond strength of ceramics

    Science.gov (United States)

    Zortuk, Mustafa; Gumus, Hasan Onder; Kilinc, Halil Ibrahim

    2012-01-01

    PURPOSE The purpose of this study was to evaluate the effect of provisional cement removal by different dentin cleaning protocols (dental explorer, pumice, cleaning bur, Er:YAG laser) on the shear bond strength between ceramic and dentin. MATERIALS AND METHODS In total, 36 caries-free unrestored human third molars were selected as tooth specimens. Provisional restorations were fabricated and cemented with eugenol-free provisional cement. Then, disc-shaped ceramic specimens were fabricated and randomly assigned to four groups of dentin cleaning protocols (n = 9). Group 1 (control): Provisional cements were mechanically removed with a dental explorer. Group 2: The dentin surfaces were treated with a cleaning brush with pumice Group 3: The dentin surfaces were treated with a cleaning bur. Group 4: The provisional cements were removed by an Er:YAG laser. Self-adhesive luting cement was used to bond ceramic discs to dentin surfaces. Shear bond strength (SBS) was measured using a universal testing machine at a 0.05 mm/min crosshead speed. The data were analyzed using a Kolmogorov Smirnov, One-way ANOVA and Tukey HSD tests to perform multiple comparisons (α=0.05). RESULTS The dentin cleaning methods did not significantly affect the SBS of ceramic discs to dentin as follows: dental explorer, pumice, cleaning bur, and Er:YAG laser. CONCLUSION The use of different cleaning protocols did not affect the SBS between dentin and ceramic surfaces. PMID:23236570

  10. Thermodynamics of disordered Heisenberg model

    Science.gov (United States)

    Mulanix, Michael; Khatami, Ehsan

    Using numerical linked-cluster expansions, we study the thermodynamic properties of the disordered Heisenberg model on the square lattice. We implement a new technique for treating continuous disorder within the NLCE and obtain results for the energy, entropy, specific heat, and spin correlations in the thermodynamic limit.

  11. Thermodynamics from Car to Kitchen

    Science.gov (United States)

    Auty, Geoff

    2014-01-01

    The historical background to the laws of thermodynamics is explained using examples we can all observe in the world around us, focusing on motorised transport, refrigeration and solar heating. This is not to be considered as an academic article. The purpose is to improve understanding of thermodynamics rather than impart new knowledge, and for…

  12. The Thermodynamics of Black Holes

    Directory of Open Access Journals (Sweden)

    Wald Robert M.

    2001-01-01

    Full Text Available We review the present status of black hole thermodynamics. Our review includes discussion of classical black hole thermodynamics, Hawking radiation from black holes, the generalized second law, and the issue of entropy bounds. A brief survey also is given of approaches to the calculation of black hole entropy. We conclude with a discussion of some unresolved open issues.

  13. Thermodynamic consistency and fast dynamics in phase field crystal modeling

    OpenAIRE

    Cheng, Mowei; Cottenier, Stefaan; Emmerich, Heike

    2008-01-01

    A general formulation is presented to derive the equation of motion and to demonstrate thermodynamic consistency for several classes of phase field models at once. It applies to models with a conserved phase field, describing either uniform or periodic stable states, and containing slow as well as fast thermodynamic variables. The approach is based on an entropy functional formalism previously developed in the context of phase field models for uniform states [P. Galenko and D. Jou, Phys. Rev....

  14. A Zeroth Law Compatible Model to Kerr Black Hole Thermodynamics

    OpenAIRE

    Viktor G. Czinner; Hideo Iguchi

    2017-01-01

    We consider the thermodynamic and stability problem of Kerr black holes arising from the nonextensive/nonadditive nature of the Bekenstein–Hawking entropy formula. Nonadditive thermodynamics is often criticized by asserting that the zeroth law cannot be compatible with nonadditive composition rules, so in this work we follow the so-called formal logarithm method to derive an additive entropy function for Kerr black holes also satisfying the zeroth law’s requirement. Starting from the most gen...

  15. Black hole entropy and the zeroth law of thermodynamics

    OpenAIRE

    Czinner, Viktor G.

    2015-01-01

    By mapping the nonadditive entropy composition law of the Bekenstein–Hawking formula to an additive one via the so-called "formal logarithm" operation, a new approach to the black hole entropy problem is considered. The new temperature function satisfies the zeroth law of thermodynamics, and turns out to be independent of the mass-energy parameter of the black hole in the case of the Schwarzschild solution. It is shown that pure isolated black holes are thermodynamically stable against spheri...

  16. Applied thermodynamics: A new frontier for biotechnology

    DEFF Research Database (Denmark)

    Mollerup, Jørgen

    2006-01-01

    The scientific career of one of the most outstanding scientists in molecular thermodynamics, Professor John M. Prausnitz at Berkeley, reflects the change in the agenda of molecular thermodynamics, from hydrocarbon chemistry to biotechnology. To make thermodynamics a frontier for biotechnology...

  17. Thermodynamics and energy conversion

    CERN Document Server

    Struchtrup, Henning

    2014-01-01

    This textbook gives a thorough treatment of engineering thermodynamics with applications to classical and modern energy conversion devices.   Some emphasis lies on the description of irreversible processes, such as friction, heat transfer and mixing, and the evaluation of the related work losses. Better use of resources requires high efficiencies, therefore the reduction of irreversible losses should be seen as one of the main goals of a thermal engineer. This book provides the necessary tools.   Topics include: car and aircraft engines,  including Otto, Diesel and Atkinson cycles, by-pass turbofan engines, ramjet and scramjet;  steam and gas power plants, including advanced regenerative systems, solar tower, and compressed air energy storage; mixing and separation, including reverse osmosis, osmotic powerplants, and carbon sequestration; phase equilibrium and chemical equilibrium, distillation, chemical reactors, combustion processes, and fuel cells; the microscopic definition of entropy.    The book i...

  18. Thermodynamics of anisotropic branes

    Energy Technology Data Exchange (ETDEWEB)

    Ávila, Daniel [Departamento de Física, Facultad de Ciencias, Universidad Nacional Autónoma de México, A.P. 70-542, México D.F. 04510 (Mexico); Fernández, Daniel [Max-Planck-Institut für Physik,Föhringer Ring 6, 80805 München (Germany); Patiño, Leonardo [Departamento de Física, Facultad de Ciencias, Universidad Nacional Autónoma de México, A.P. 70-542, México D.F. 04510 (Mexico); Trancanelli, Diego [Institute of Physics, University of São Paulo,05314-970 São Paulo (Brazil)

    2016-11-22

    We study the thermodynamics of flavor D7-branes embedded in an anisotropic black brane solution of type IIB supergravity. The flavor branes undergo a phase transition between a ‘Minkowski embedding’, in which they lie outside of the horizon, and a ‘black hole embedding’, in which they fall into the horizon. This transition depends on the black hole temperature, its degree of anisotropy, and the mass of the flavor degrees of freedom. It happens either at a critical temperature or at a critical anisotropy. A general lesson we learn from this analysis is that the anisotropy, in this particular realization, induces similar effects as the temperature. In particular, increasing the anisotropy bends the branes more and more into the horizon. Moreover, we observe that the transition becomes smoother for higher anisotropies.

  19. Thermodynamics of Protein Aggregation

    Science.gov (United States)

    Osborne, Kenneth L.; Barz, Bogdan; Bachmann, Michael; Strodel, Birgit

    Amyloid protein aggregation characterizes many neurodegenerative disorders, including Alzheimer's, Parkinson's, and Creutz- feldt-Jakob disease. Evidence suggests that amyloid aggregates may share similar aggregation pathways, implying simulation of full-length amyloid proteins is not necessary for understanding amyloid formation. In this study we simulate GNNQQNY, the N-terminal prion-determining domain of the yeast protein Sup35 to investigate the thermodynamics of structural transitions during aggregation. We use a coarse-grained model with replica-exchange molecular dynamics to investigate the association of 3-, 6-, and 12-chain GNNQQNY systems and we determine the aggregation pathway by studying aggregation states of GN- NQQNY. We find that the aggregation of the hydrophilic GNNQQNY sequence is mainly driven by H-bond formation, leading to the formation of /3-sheets from the very beginning of the assembly process. Condensation (aggregation) and ordering take place simultaneously, which is underpinned by the occurrence of a single heat capacity peak only.

  20. Thermodynamics of Fluid Polyamorphism

    Directory of Open Access Journals (Sweden)

    Mikhail A. Anisimov

    2018-01-01

    Full Text Available Fluid polyamorphism is the existence of different condensed amorphous states in a single-component fluid. It is either found or predicted, usually at extreme conditions, for a broad group of very different substances, including helium, carbon, silicon, phosphorous, sulfur, tellurium, cerium, hydrogen, and tin tetraiodide. This phenomenon is also hypothesized for metastable and deeply supercooled water, presumably located a few degrees below the experimental limit of homogeneous ice formation. We present a generic phenomenological approach to describe polyamorphism in a single-component fluid, which is completely independent of the molecular origin of the phenomenon. We show that fluid polyamorphism may occur either in the presence or in the absence of fluid phase separation depending on the symmetry of the order parameter. In the latter case, it is associated with a second-order transition, such as in liquid helium or liquid sulfur. To specify the phenomenology, we consider a fluid with thermodynamic equilibrium between two distinct interconvertible states or molecular structures. A fundamental signature of this concept is the identification of the equilibrium fraction of molecules involved in each of these alternative states. However, the existence of the alternative structures may result in polyamorphic fluid phase separation only if mixing of these structures is not ideal. The two-state thermodynamics unifies all the debated scenarios of fluid polyamorphism in different areas of condensed-matter physics, with or without phase separation, and even goes beyond the phenomenon of polyamorphism by generically describing the anomalous properties of fluids exhibiting interconversion of alternative molecular states.

  1. Thermodynamics of BTZ black holes in gravity’s rainbow

    Science.gov (United States)

    Alsaleh, Salwa

    2017-05-01

    In this paper, we deform the thermodynamics of a BTZ black hole from rainbow functions in gravity’s rainbow. The rainbow functions will be motivated from the results in loop quantum gravity and noncommutative geometry. It will be observed that the thermodynamics gets deformed due to these rainbow functions, indicating the existence of a remnant. However, the Gibbs free energy does not get deformed due to these rainbow functions, and so the critical behavior from Gibbs does not change by this deformation. This is because the deformation in the entropy cancels out the temperature deformation.

  2. Thermodynamics of superconducting quantum metamaterials

    Energy Technology Data Exchange (ETDEWEB)

    Dallaire-Demers, Pierre-Luc; Wilhelm-Mauch, Frank [Universitaet des Saarlandes (Germany)

    2015-07-01

    Left-handed matematerials are capacitively coupled layers of inductive pieces of conductors. These systems are well studied in the context of microwave metamaterials but their full quantum description or their embedding in highly correlated materials like superconductors are still an open problem. Notably, they are known to have a Van Hove singularity in the density of states at low energy and high pseudo-momentum that could effectively couple and condense Cooper pairs. The goal of this research is to analyze the thermodynamical properties of the order parameter of stacked layers of superconductors with a small repulsive Coulomb interaction. A 3D toy model of such a material is mapped to a Fermi-Hubbard lattice. The temperature dependent anomalous correlation functions are computed variationally from a self-energy functional of a small cluster where inter-cluster tunneling is treated perturbatively. The effect of the repulsive interaction on the Cooper pairs binding can then be seen from the momentum distribution of the condensation amplitude. Such a material could potentially be realized with optical lattices or nanoscaled superconductors.

  3. Evaluation of surface physical properties of acrylic resins for provisional prosthesis

    Directory of Open Access Journals (Sweden)

    Sérgio Paulo Hilgenberg

    2008-09-01

    Full Text Available Acrylic resins used for provisional prostheses should have satisfactory superficial characteristics in order to ensure gingival health and low bacterial attachment. The purpose of the present study was to evaluate the superficial roughness and contact angle after two types of polishing and the Vickers hardness of three acrylic resins (Duralay - G1, Dencrilay - G2, and Dencor - G3, all shade 66, indicated for provisional fixed prostheses. Five 20 x 3 ± 1 mm diameter discoid specimens were obtained for each group. One side of the specimens was subjected to standard polishing (pumice and whiting slurry, and the opposite side was polished with special tips. The mean roughness and contact angles of the materials were measured. The specimens were subjected to the Vickers microhardness test, which indicated that standard polishing produced a surface roughness equivalent to that of the special tips. The contact angles obtained with the standard polishing were equivalent to those observed in the special tips group. The microhardness of G1 and G3 resins showed statistical differences.

  4. Combination of Experimental Design and Desirability Function as a Genuine Method to Achieve Common Optimal Conditions for the Adsorption of Pb(II and Cu(II onto the Poplar Tree Leaves: Equilibrium, Kinetic and Thermodynamic Studies

    Directory of Open Access Journals (Sweden)

    Salma Jadali

    2017-03-01

    Full Text Available In this study, the ashes of poplar tree leaves are applied as an efficient, accessible and inexpensive biosorbent for the removal of heavy metals Pb2+ and Cu+2 in aqueous solutions. In the adsorption processes, the success of the ions removal highly depends on the level of several experimental factors such as pH, contact time, adsorbent dosage and temperature. Therefore, a genuine statistical experiment design method is required to achieve a common experimental conditions where both ions have been removed from aqueous solutions to a great degree. Here, this common optimal conditions are obtained by the combination of experimental design and desirability function methods. For a mixture of Pb2+ and Cu+2, the following optimal conditions were achieved: pH of 5.4, contact time of 23 min, adsorbent dosage of 0.14 g, and temperature of 280C; at 150 mg L-1 of Pb2+ and 120 mg L-1 Cu2+. The removal efficiencies of Pb2+ and Cu+2 were 92.8% and 94.9%, respectively, which verified the applicability of this biosorbent for the ions removal. Moreover, the equilibrium and kinetic behavior of the adsorption processes are investigated and then thermodynamic parameters, ΔG0(Kj mol-1, ΔH(Kj mol-10, and ΔS0 (Kj mol-1, are evaluated which reveal that both processes are endothermic and spontaneous.

  5. Comparative evaluation of marginal leakage of provisional crowns cemented with different temporary luting cements: In vitro study

    Science.gov (United States)

    Arora, Sheen Juneja; Arora, Aman; Upadhyaya, Viram; Jain, Shilpi

    2016-01-01

    Background or Statement of Problem: As, the longevity of provisional restorations is related to, a perfect adaptation and a strong, long-term union between restoration and teeth structures, therefore, evaluation of marginal leakage of provisional restorative materials luted with cements using the standardized procedures is essential. Aims and Objectives: To compare the marginal leakage of the provisional crowns fabricated from Autopolymerizing acrylic resin crowns and bisphenol A-glycidyl dimethacrylate (BIS-GMA) resin crowns. To compare the marginal leakage of the provisional crowns fabricated from autopolymerizing acrylic resin crowns and BIS-GMA resin crowns cemented with different temporary luting cements. To compare the marginal leakage of the provisional crowns fabricated from autopolymerizing acrylic resin (SC-10) crowns cemented with different temporary luting cements. To compare the marginal leakage of the provisional crowns fabricated from BIS-GMA resin crowns (Protemp 4) cemented with different temporary luting cements. Methodology: Freshly extracted 60 maxillary premolars of approximately similar dimensions were mounted in dental plaster. Tooth reduction with shoulder margin was planned to use a customized handpiece-holding jig. Provisional crowns were prepared using the wax pattern fabricated from computer aided designing/computer aided manufacturing milling machine following the tooth preparation. Sixty provisional crowns were made, thirty each of SC-10 and Protemp 4 and were then cemented with three different luting cements. Specimens were thermocycled, submerged in a 2% methylene blue solution, then sectioned and observed under a stereomicroscope for the evaluation of marginal microleakage. A five-level scale was used to score dye penetration in the tooth/cement interface and the results of this study was analyzed using the Chi-square test, Mann–Whitney U-test, Kruskal–Wallis H-test and the results were statistically significant P crowns

  6. A technique for indirect fabrication of a complete-arch, implant-supported, fixed provisional restoration from a radiographic template.

    Science.gov (United States)

    Spyropoulou, Panagiota-Eirini; Razzoog, Michael; Sierraalta, Marianella

    2010-09-01

    This article describes an alternative technique for the fabrication of a complete-arch, implant-supported, cement-retained, fixed provisional restoration. The definitive cast is fabricated from the surgical guide and the provisional restoration is fabricated indirectly from the radiographic guide. This technique is an easy and time-saving procedure to fabricate an interim prosthesis for immediate or delayed loading of implants. Copyright © 2010 The Editorial Council of the Journal of Prosthetic Dentistry. Published by Mosby, Inc. All rights reserved.

  7. Thermodynamic properties of hydrogen-helium plasmas.

    Science.gov (United States)

    Nelson, H. F.

    1972-01-01

    Calculation of the thermodynamic properties of an atomic hydrogen-helium plasma for postulated conditions present in a stagnation shock layer of a spacecraft entering the atmosphere of Jupiter. These properties can be used to evaluate transport properties, to calculate convective heating, and to investigate nonequilibrium behavior. The calculations have been made for temperatures from 10,000 to 100,000 K, densities of 10 to the minus 7th and .00001 g cu cm, and three plasma compositions: pure hydrogen, 50% hydrogen/50% helium, and pure helium. The shock layer plasma consists of electrons, protons, atomic hydrogen, atomic helium, singly ionized helium, and doubly atomized helium. The thermodynamic properties which have been investigated are: pressure, average molecular weight, internal energy, enthalpy, entropy, specific heat, and isentropic speed of sound. A consistent model was used for the reduction of the ionization potential in the calculation of the partition functions.

  8. Thermodynamic Constraints Improve Metabolic Networks.

    Science.gov (United States)

    Krumholz, Elias W; Libourel, Igor G L

    2017-08-08

    In pursuit of establishing a realistic metabolic phenotypic space, the reversibility of reactions is thermodynamically constrained in modern metabolic networks. The reversibility constraints follow from heuristic thermodynamic poise approximations that take anticipated cellular metabolite concentration ranges into account. Because constraints reduce the feasible space, draft metabolic network reconstructions may need more extensive reconciliation, and a larger number of genes may become essential. Notwithstanding ubiquitous application, the effect of reversibility constraints on the predictive capabilities of metabolic networks has not been investigated in detail. Instead, work has focused on the implementation and validation of the thermodynamic poise calculation itself. With the advance of fast linear programming-based network reconciliation, the effects of reversibility constraints on network reconciliation and gene essentiality predictions have become feasible and are the subject of this study. Networks with thermodynamically informed reversibility constraints outperformed gene essentiality predictions compared to networks that were constrained with randomly shuffled constraints. Unconstrained networks predicted gene essentiality as accurately as thermodynamically constrained networks, but predicted substantially fewer essential genes. Networks that were reconciled with sequence similarity data and strongly enforced reversibility constraints outperformed all other networks. We conclude that metabolic network analysis confirmed the validity of the thermodynamic constraints, and that thermodynamic poise information is actionable during network reconciliation. Copyright © 2017 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  9. Thermodynamic Metrics and Optimal Paths

    Energy Technology Data Exchange (ETDEWEB)

    Sivak, David; Crooks, Gavin

    2012-05-08

    A fundamental problem in modern thermodynamics is how a molecular-scale machine performs useful work, while operating away from thermal equilibrium without excessive dissipation. To this end, we derive a friction tensor that induces a Riemannian manifold on the space of thermodynamic states. Within the linear-response regime, this metric structure controls the dissipation of finite-time transformations, and bestows optimal protocols with many useful properties. We discuss the connection to the existing thermodynamic length formalism, and demonstrate the utility of this metric by solving for optimal control parameter protocols in a simple nonequilibrium model.

  10. Statistical Thermodynamics of Disperse Systems

    DEFF Research Database (Denmark)

    Shapiro, Alexander

    1996-01-01

    Principles of statistical physics are applied for the description of thermodynamic equilibrium in disperse systems. The cells of disperse systems are shown to possess a number of non-standard thermodynamic parameters. A random distribution of these parameters in the system is determined....... On the basis of this distribution, it is established that the disperse system has an additional degree of freedom called the macro-entropy. A large set of bounded ideal disperse systems allows exact evaluation of thermodynamic characteristics. The theory developed is applied to the description of equilibrium...

  11. The Thermodynamic Properties of Cubanite

    Science.gov (United States)

    Berger, E. L.; Lauretta, D. S.; Keller, L. P.

    2012-01-01

    CuFe2S3 exists in two polymorphs, a low-temperature orthorhombic form (cubanite) and a high-temperature cubic form (isocubanite). Cubanite has been identified in the CI-chondrite and Stardust collections. However, the thermodynamic properties of cubanite have neither been measured nor estimated. Our derivation of a thermodynamic model for cubanite allows constraints to be placed on the formation conditions. This data, along with the temperature constraint afforded by the crystal structure, can be used to assess the environments in which cubanite formation is (or is not) thermodynamically favored.

  12. Site-specific functionalization for chemical speciation of Cr(III) and Cr(VI) using polyaniline impregnated nanocellulose composite: equilibrium, kinetic, and thermodynamic modeling

    Science.gov (United States)

    Jain, Priyanka; Varshney, Shilpa; Srivastava, Shalini

    2017-07-01

    Site-specific functionalizations are the emergent attention for the enhancement of sorption latent of heavy metals. Limited chemistry has been applied for the fabrication of diafunctionalized materials having potential to tether both environmentally stable oxidation states of chromium (Cr(III) and Cr(VI). Polyaniline impregnated nanocellulose composite (PANI-NCC) has been fabricated using click chemistry and explored for the removal of Cr(III) and Cr(VI) from hydrological environment. The structure, stability, morphology, particle size, surface area, hydrophilicity, and porosity of fabricated PANI-NCC were characterized comprehensively using analytical techniques and mathematical tools. The maximum sorption performance of PANI-NCC was procured for (Cr(III): 47.06 mg g-1; 94.12 %) and (Cr(VI): 48.92 mg g-1; 97.84 %) by equilibrating 0.5 g sorbent dose with 1000 mL of 25 mg L-1 chromium conc. at pH 6.5 and 2.5 for Cr(III) and Cr(VI), respectively. The sorption data showed a best fit to the Langmuir isotherm and pseudo-second-order kinetic model. The negative value of ∆ G° (-8.59 and -11.16 kJ mol-1) and ∆ H° (66.46 × 10-1 and 17.84 × 10-1 kJ mol-1), and positive value of ∆ S° (26.66 and 31.46 J mol-1K-1) for Cr(III) and Cr(VI), respectively, reflect the spontaneous, feasibility, and exothermic nature of the sorption process. The application of fabricated PANI-NCC for removing both the forms of chromium in the presence of other heavy metals was also tested at laboratory and industrial waste water regime. These findings open up new avenues in the row of high performance, scalable, and economic nanobiomaterial for the remediation of both forms of chromium from water streams.

  13. Computing conformational free energy differences in explicit solvent: An efficient thermodynamic cycle using an auxiliary potential and a free energy functional constructed from the end points.

    Science.gov (United States)

    Harris, Robert C; Deng, Nanjie; Levy, Ronald M; Ishizuka, Ryosuke; Matubayasi, Nobuyuki

    2017-06-05

    Many biomolecules undergo conformational changes associated with allostery or ligand binding. Observing these changes in computer simulations is difficult if their timescales are long. These calculations can be accelerated by observing the transition on an auxiliary free energy surface with a simpler Hamiltonian and connecting this free energy surface to the target free energy surface with free energy calculations. Here, we show that the free energy legs of the cycle can be replaced with energy representation (ER) density functional approximations. We compute: (1) The conformational free energy changes for alanine dipeptide transitioning from the right-handed free energy basin to the left-handed basin and (2) the free energy difference between the open and closed conformations of β-cyclodextrin, a "host" molecule that serves as a model for molecular recognition in host-guest binding. β-cyclodextrin contains 147 atoms compared to 22 atoms for alanine dipeptide, making β-cyclodextrin a large molecule for which to compute solvation free energies by free energy perturbation or integration methods and the largest system for which the ER method has been compared to exact free energy methods. The ER method replaced the 28 simulations to compute each coupling free energy with two endpoint simulations, reducing the computational time for the alanine dipeptide calculation by about 70% and for the β-cyclodextrin by > 95%. The method works even when the distribution of conformations on the auxiliary free energy surface differs substantially from that on the target free energy surface, although some degree of overlap between the two surfaces is required. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  14. On Equivalence of Nonequilibrium Thermodynamic and Statistical Entropies

    Directory of Open Access Journals (Sweden)

    Purushottam D. Gujrati

    2015-02-01

    Full Text Available We review the concept of nonequilibrium thermodynamic entropy and observables and internal variables as state variables, introduced recently by us, and provide a simple first principle derivation of additive statistical entropy, applicable to all nonequilibrium states by treating thermodynamics as an experimental science. We establish their numerical equivalence in several cases, which includes the most important case when the thermodynamic entropy is a state function. We discuss various interesting aspects of the two entropies and show that the number of microstates in the Boltzmann entropy includes all possible microstates of non-zero probabilities even if the system is trapped in a disjoint component of the microstate space. We show that negative thermodynamic entropy can appear from nonnegative statistical entropy.

  15. Thermodynamic competition between membrane protein oligomeric states

    CERN Document Server

    Kahraman, Osman

    2016-01-01

    Self-assembly of protein monomers into distinct membrane protein oligomers provides a general mechanism for diversity in the molecular architectures, and resulting biological functions, of membrane proteins. We develop a general physical framework describing the thermodynamic competition between different oligomeric states of membrane proteins. Using the mechanosensitive channel of large conductance as a model system, we show how the dominant oligomeric states of membrane proteins emerge from the interplay of protein concentration in the cell membrane, protein-induced lipid bilayer deformations, and direct monomer-monomer interactions. Our results suggest general physical mechanisms and principles underlying regulation of protein function via control of membrane protein oligomeric state.

  16. The allostery landscape: quantifying thermodynamic couplings in biomolecular systems

    CERN Document Server

    Cuendet, Michel A; LeVine, Michael V

    2016-01-01

    Allostery plays a fundament role in most biological processes. However, little theory is available to describe it outside of two-state models. Here we use a statistical mechanical approach to show that the allosteric coupling between two collective variables is not a single number, but instead a two-dimensional thermodynamic coupling function that is directly related to the mutual information from information theory and the copula density function from probability theory. On this basis, we demonstrate how to quantify the contribution of specific energy terms to this thermodynamic coupling function, enabling a decomposition that reveals the mechanism of allostery. We illustrate the thermodynamic coupling function and its use by showing how allosteric coupling in the alanine dipeptide molecule contributes to the overall shape of the {\\Phi}/{\\Psi} free energy surface, and by identifying the interactions that are necessary for this coupling.

  17. Single-Tooth Rehabilitations Supported by Dental Implants Used in an Immediate-Provisionalization Protocol: Report on Long-Term Outcome with Retrospective Follow-Up.

    Science.gov (United States)

    Maló, Paulo; de Araújo Nobre, Miguel; Lopes, Armando; Ferro, Ana; Gravito, Inês

    2015-10-01

    There is a need for long-term studies evaluating the outcome of single-tooth rehabilitations supported by dental implants in immediate loading. To report the long-term outcome (in excess of 5 years) of single-tooth rehabilitations supported by dental implants in an immediate-provisionalization protocol. This retrospective cohort study included 332 consecutive patients (189 females and 143 males) with an average age of 47 years (range: 16 to 82 years) who were rehabilitated between 1996 and 2006 with 594 single crowns supported by dental implants in immediate loading. Implant success rates were calculated based on implant function and using life tables. Marginal bone levels were measured at 5 and 10 years. Mechanical and biological complications were calculated for the follow-up period between implant insertion and 5 years and every 6 months thereafter. Fifty-four patients dropped out of the study (16.5%). Nineteen patients lost a total of 25 implants (n = 23 in the maxilla; n = 2 in the mandible), rendering a cumulative survival rate of 95.7% at both 5 and 10 years of follow-up. The mean marginal bone levels were 1.56 mm (standard deviation 0.78 mm) and 1.75 mm (standard deviation 0.29 mm) at 5 and 10 years of follow-up. Mechanical complications occurred in 83 patients and 116 implants (19.5%) up to the 10-year follow-up, namely prosthetic screw loosening (2.4%), abutment complications (4.4%), fracture of provisional crowns (9.6%), and fracture of definitive ceramic crowns (3.5%). Biological complications occurred in 58 patients and 79 implants (13.3%) up to the 10-year follow-up, with the majority consisting in peri-implant pathology. Considering the high survival rates and stable marginal bone levels after 10 years, it can be concluded within the limitations of the present study that replacement of single teeth with dental implants in an immediate-provisionalization protocol is a viable and safe treatment option for both maxilla and mandible.

  18. Evaluation of bond strength between grooved titanium alloy implant abutments and provisional veneering materials after surface treatment of the abutments: An in vitro study

    Directory of Open Access Journals (Sweden)

    Gowtham Venkat

    2017-01-01

    Full Text Available Introduction: Titanium has become the material of choice with greater applications in dental implants. The success of the dental implant does not only depend on the integration of the implant to the bone but also on the function and longevity of the superstructure. The clinical condition that demands long-term interim prosthesis is challenging owing to the decreased bond between the abutment and the veneering material. Hence, various surface treatments are done on the abutments to increase the bond strength. Aim: This study aimed to evaluate the bond strength between the abutment and the provisional veneering materials by surface treatments such as acid etching, laser etching, and sand blasting of the abutment. Materials and Methods: Forty titanium alloy abutments of 3 mm diameter and 11 mm height were grouped into four groups with ten samples. Groups A, B, C, and D are untreated abutments, sand blasted with 110 μm aluminum particles, etched with 1% hydrofluoric acid and 30% nitric acid, and laser etched with Nd: YAG laser, respectively. Provisional crowns were fabricated with bis-acrylic resin and cemented with noneugenol temporary luting cement. The shear bond strength was measured in universal testing machine using modified Shell–Nielsen shear test after the cemented samples were stored in water at 25°C for 24 h. Load was applied at a constant cross head speed of 5 mm/min until a sudden decrease in resistance indicative of bond failure was observed. The corresponding force values were recorded, and statistical analysis was done using one-way ANOVA and Newman–Keuls post hoc test. Results: The laser-etched samples showed higher bond strength. Conclusion: Among the three surface treatments, laser etching showed the highest bond strength between titanium alloy implant abutment and provisional restorations. The sand-blasted surfaces demonstrated a significant difference in bond strength compared to laser-etched surfaces. The results of this

  19. Immediate occluding definitive partial fixed prosthesis versus non-occluding provisional restorations - 4-month post-loading results from a pragmatic multicenter randomised controlled trial.

    Science.gov (United States)

    Heinemann, Friedhelm; Grufferty, Brendan; Papavasiliou, George; Dominiak, Marzena; García, Jaime Jiménez; Trullenque-Eriksson, Anna; Esposito, Marco

    2016-01-01

    no statistical significance (8.26 versus 7.58; P = 0.445); the same was seen for aesthetics evaluated by patients (Mann-Whitney U test: P = 0.618). Patients in the non-occlusal group were significantly more satisfied with the function of their implant-supported prostheses (Mann-Whitney U test: P = 0.039). Significantly less chair time (mean difference = -28.4 min; 95% CI: -48.82 to -7.99; P = 0.007) and the number of visits (mean difference = -1.88; 95% CI: -2.43 to -1.33; P prosthesis group. This study did not provide a conclusive answer but may suggest that provisional prostheses non-occlusally immediately loaded may increase patient functional satisfaction, chair time and the number of visits, with respect to definitive prostheses immediately loaded in functional occlusion.

  20. Thermodynamics properties of diatomic molecules with general molecular potential

    Science.gov (United States)

    Ikot, Akpan N.; Chukwuocha, E. O.; Onyeaju, M. C.; Onate, C. A.; Ita, B. I.; Udoh, M. E.

    2018-02-01

    In this paper, the energy spectra of the general molecular potential are obtained using the asymptotic iteration method within the framework of non-relativistic quantum mechanics.With the energy spectrum obtained, the vibrational partition function is calculated in a closed form and is used to obtain an expression for other thermodynamic functions such as vibrational mean energy U, vibrational mean free energy F, vibrational entropy S and vibrational specific heat capacity C. These thermodynamic functions are studied for the electronic state X1Σ _g^+ of K_2 diatomic molecules.

  1. Thermodynamical string fragmentation

    Science.gov (United States)

    Fischer, Nadine; Sjöstrand, Torbjörn

    2017-01-01

    The observation of heavy-ion-like behaviour in pp collisions at the LHC suggests that more physics mechanisms are at play than traditionally assumed. The introduction e.g. of quark-gluon plasma or colour rope formation can describe several of the observations, but as of yet there is no established paradigm. In this article we study a few possible modifications to the Pythia event generator, which describes a wealth of data but fails for a number of recent observations. Firstly, we present a new model for generating the transverse momentum of hadrons during the string fragmentation process, inspired by thermodynamics, where heavier hadrons naturally are suppressed in rate but obtain a higher average transverse momentum. Secondly, close-packing of strings is taken into account by making the temperature or string tension environment-dependent. Thirdly, a simple model for hadron rescattering is added. The effect of these modifications is studied, individually and taken together, and compared with data mainly from the LHC. While some improvements can be noted, it turns out to be nontrivial to obtain effects as big as required, and further work is called for.

  2. MSE-THERMO: Integrated computer system for application of chemical thermodynamics in materials science and engineering

    Energy Technology Data Exchange (ETDEWEB)

    Leitner, J.; Chuchvalec, P.; Vonka, P. [Inst. of Chemical Technology, Prague (Czech Republic)

    1995-08-01

    MSE-THERMO is an integrated computer system embodying thermochemical databases with sophisticated computational software for diverse thermodynamic calculations. It consists of a database MSE-DATA, where thermodynamic data for pure substances are stored, as well as programs for the calculation of thermodynamic functions of pure substances, changes of thermodynamic functions for chemical reactions, ternary phase diagrams in a subsolidus region, phase stability diagrams, and equilibrium composition of multicomponents and multiphases systems. Datafiles as well as computational software tools are at present intensively extended.

  3. Association theories for complex thermodynamics

    DEFF Research Database (Denmark)

    Kontogeorgis, Georgios; Rafiqul Gani

    2013-01-01

    Thermodynamics of complex systems (e.g. with associating molecules, multicomponent mixtures, multiphase equilibria, wide ranges of conditions, estimation of many different properties simultaneously) is a topic of great importance in chemical engineering and for a wide range of industrial...... promising direction for a general and useful for engineering purposes modeling of complex thermodynamics is via the use of association theories e.g. those based on chemical theory (like APACT), or on the lattice theory (like NRHB) or those based on perturbation theory (like SAFT and CPA). The purpose...... applications. While specialized models can handle different cases, even complex ones, with the advent of powerful theories and computers there is the hope that a single or a few models could be suitable for a general modeling of complex thermodynamics. After more than 100 years with active use of thermodynamic...

  4. Experimental approaches to membrane thermodynamics

    DEFF Research Database (Denmark)

    Westh, Peter

    2009-01-01

    Thermodynamics describes a system on the macroscopic scale, yet it is becoming an important tool for the elucidation of many specific molecular aspects of membrane properties. In this note we discuss this application of thermodynamics, and give a number of examples on how thermodynamic measuremen...... have contributed to the understanding of specific membrane phenomena. We mainly focus on non-specific interactions of bilayers and small molecules (water and solutes) in the surrounding solvent, and the changes in membrane properties they bring about. Differences between thermodynamic...... and stoichiometric (structural) definitions of non-specific binding or partitioning are emphasized, and it is concluded that this distinction is important for weak, but not for strong, interactions....

  5. Spectrophotometric Determination and Thermodynamic Parameters ...

    African Journals Online (AJOL)

    Erah

    Spectrophotometric Determination and Thermodynamic. Parameters of Charge Transfer Complexation Between. Stavudine and Chloranilic Acid. Wilfred O Obonga, Edwin O Omeje*, Philip F Uzor and Malachy O Ugwu. Department of Pharmaceutical and Medicinal Chemistry, Faculty of Pharmaceutical Sciences, University ...

  6. Shock Thermodynamic Applied Research Facility

    Data.gov (United States)

    Federal Laboratory Consortium — The Shock Thermodynamic Applied Research Facility (STAR) facility, within Sandia’s Solid Dynamic Physics Department, is one of a few institutions in the world with a...

  7. Thermodynamics from concepts to applications

    CERN Document Server

    Shavit, Arthur

    2008-01-01

    The book presents a logical methodology for solving problems in the context of conservation laws and property tables or equations. The authors elucidate the terms around which thermodynamics has historically developed, such as work, heat, temperature, energy, and entropy. Using a pedagogical approach that builds from basic principles to laws and eventually corollaries of the laws, the text enables students to think in clear and correct thermodynamic terms as well as solve real engineering problems.

  8. Thermodynamics of Asymptotically Conical Geometries.

    Science.gov (United States)

    Cvetič, Mirjam; Gibbons, Gary W; Saleem, Zain H

    2015-06-12

    We study the thermodynamical properties of a class of asymptotically conical geometries known as "subtracted geometries." We derive the mass and angular momentum from the regulated Komar integral and the Hawking-Horowitz prescription and show that they are equivalent. By deriving the asymptotic charges, we show that the Smarr formula and the first law of thermodynamics hold. We also propose an analog of Christodulou-Ruffini inequality. The analysis can be generalized to other asymptotically conical geometries.

  9. THERRP: a thermodynamic properties program

    Energy Technology Data Exchange (ETDEWEB)

    Deeds, R.S.

    1977-05-01

    The computer program THERPP, a program that calculates the thermodynamic properties of light hydrocarbons and mixtures of light hydrocarbons is documented. A specific pressure--temperature or pressure--enthalpy grid is input to obtain properties in the desired region. THERPP is a modification of the program HSGC. Thermodynamic properties are calculated using Starling's modification to the Benedict-Webb-Rubin equation of state.

  10. Thermodynamics of nonsingular bouncing universes

    Energy Technology Data Exchange (ETDEWEB)

    Ferreira, Pedro C. [Universidade Federal do Rio Grande do Norte, Escola de Ciencias e Tecnologia, Natal, Rio Grande do Norte (Brazil); Pavon, Diego [Universidad Autonoma de Barcelona, Departamento de Fisica, Bellaterra, Barcelona (Spain)

    2016-01-15

    Homogeneous and isotropic, nonsingular, bouncing world models are designed to evade the initial singularity at the beginning of the cosmic expansion. Here, we study the thermodynamics of the subset of these models governed by general relativity. Considering the entropy of matter and radiation and considering the entropy of the apparent horizon to be proportional to its area, we argue that these models do not respect the generalized second law of thermodynamics, also away from the bounce. (orig.)

  11. Structure and thermodynamics of hard-core Yukawa fluids: thermodynamic perturbation approaches.

    Science.gov (United States)

    Kim, Eun-Young; Kim, Soon-Chul; Seong, Baek-Seok

    2011-07-21

    The thermodynamic perturbation theories, which are based on the power series of a coupling constant (λ-expansion), have been proposed for studying the structural and thermodynamic properties of a hard-core Yukawa (HCY) fluid: one (A1-approximation) is the perturbation theory based on the hard-sphere repulsion as a reference system. The other (A2-approximation) is the perturbation theory based on the reference system which incorporates both the repulsive and short-range attractive interactions. The first-order mean-spherical approximation (FMSA) provided by Tang and Lu [J. Chem. Phys. 99, 9828 (1993)] has been employed for investigating the thermodynamic properties of a HCY fluid using the alternative method via the direct correlation function. The calculated results show that (i) the A1 and A2 approximations are in excellent agreements with previous computer simulation results in the literature and compare with the semi-empirical works of Shukla including the higher-order free energy terms, (ii) the A1 and A2 approximations are better than the FMSA and the mean-spherical approximation, (iii) the A2-approximation compares with the A1-approximation, even though the perturbation effect of an A2-approximation is much smaller than that of an A1-approximation, and that (iv) the FMSA study is particularly of advantage in providing the structure and thermodynamics in a simple and analytic manner.

  12. Generalization of Gibbs Entropy and Thermodynamic Relation

    OpenAIRE

    Park, Jun Chul

    2010-01-01

    In this paper, we extend Gibbs's approach of quasi-equilibrium thermodynamic processes, and calculate the microscopic expression of entropy for general non-equilibrium thermodynamic processes. Also, we analyze the formal structure of thermodynamic relation in non-equilibrium thermodynamic processes.

  13. [Thermodynamic theory of evolution and aging].

    Science.gov (United States)

    Gladyshev, G P

    2012-01-01

    Life in the Universe emerges and develops under certain conditions in accordance with the general laws of nature, in particular, in accordance with the law of temporal hierarchies, the second law of thermodynamics and the principle of stability of matter. Biological evolution and organism's aging are accompanied by a change in the chemical and supramolecular compositions of living bodies. As shown by the author in 1977 these well-known changes have the thermodynamic nature (origin). Phenomenological hierarchical thermodynamics of near-equilibrium quasi-closed systems allows us to explain and predict the evolutionary transformation in the living world. From a viewpoint of power-consuming substance of biological objects the phenomenon of life, first, is the struggle for power-consuming chemicals. The accumulation of this substance in biological systems is associated with the aspiration of the specific Gibbs function of formation of supramolecular structures of living organisms to a minimum. The development of classical science opens up new horizons to explore the real world and contributes to the success of gerontology and geriatrics. This paper is a brief review containing new results.

  14. Thermodynamic modeling for organic solid precipitation

    Energy Technology Data Exchange (ETDEWEB)

    Chung, T.H.

    1992-12-01

    A generalized predictive model which is based on thermodynamic principle for solid-liquid phase equilibrium has been developed for organic solid precipitation. The model takes into account the effects of temperature, composition, and activity coefficient on the solubility of wax and asphaltenes in organic solutions. The solid-liquid equilibrium K-value is expressed as a function of the heat of melting, melting point temperature, solubility parameter, and the molar volume of each component in the solution. All these parameters have been correlated with molecular weight. Thus, the model can be applied to crude oil systems. The model has been tested with experimental data for wax formation and asphaltene precipitation. The predicted wax appearance temperature is very close to the measured temperature. The model not only can match the measured asphaltene solubility data but also can be used to predict the solubility of asphaltene in organic solvents or crude oils. The model assumes that asphaltenes are dissolved in oil in a true liquid state, not in colloidal suspension, and the precipitation-dissolution process is reversible by changing thermodynamic conditions. The model is thermodynamically consistent and has no ambiguous assumptions.

  15. Non-Equilibrium Thermodynamics of Transcriptional Bursts

    Science.gov (United States)

    Hernández-Lemus, Enrique

    Gene transcription or Gene Expression (GE) is the process which transforms the information encoded in DNA into a functional RNA message. It is known that GE can occur in bursts or pulses. Transcription is irregular, with strong periods of activity, interspersed by long periods of inactivity. If we consider the average behavior over millions of cells, this process appears to be continuous. But at the individual cell level, there is considerable variability, and for most genes, very little activity at any one time. Some have claimed that GE bursting can account for the high variability in gene expression occurring between cells in isogenic populations. This variability has a big impact on cell behavior and thus on phenotypic conditions and disease. In view of these facts, the development of a thermodynamic framework to study gene expression and transcriptional regulation to integrate the vast amount of molecular biophysical GE data is appealing. Application of such thermodynamic formalism is useful to observe various dissipative phenomena in GE regulatory dynamics. In this chapter we will examine at some detail the complex phenomena of transcriptional bursts (specially of a certain class of anomalous bursts) in the context of a non-equilibrium thermodynamics formalism and will make some initial comments on the relevance of some irreversible processes that may be connected to anomalous transcriptional bursts.

  16. On the thermodynamics of smooth muscle contraction

    Science.gov (United States)

    Stålhand, Jonas; McMeeking, Robert M.; Holzapfel, Gerhard A.

    2016-09-01

    Cell function is based on many dynamically complex networks of interacting biochemical reactions. Enzymes may increase the rate of only those reactions that are thermodynamically consistent. In this paper we specifically treat the contraction of smooth muscle cells from the continuum thermodynamics point of view by considering them as an open system where matter passes through the cell membrane. We systematically set up a well-known four-state kinetic model for the cross-bridge interaction of actin and myosin in smooth muscle, where the transition between each state is driven by forward and reverse reactions. Chemical, mechanical and energy balance laws are provided in local forms, while energy balance is also formulated in the more convenient temperature form. We derive the local (non-negative) production of entropy from which we deduce the reduced entropy inequality and the constitutive equations for the first Piola-Kirchhoff stress tensor, the heat flux, the ion and molecular flux and the entropy. One example for smooth muscle contraction is analyzed in more detail in order to provide orientation within the established general thermodynamic framework. In particular the stress evolution, heat generation, muscle shorting rate and a condition for muscle cooling are derived.

  17. 78 FR 3883 - The Bon-Ton Stores, Inc., Provisional Acceptance of a Settlement Agreement and Order

    Science.gov (United States)

    2013-01-17

    ... drawstrings (Garments) to consumers. The Garments were sold at retail stores in the United States for between... COMMISSION The Bon-Ton Stores, Inc., Provisional Acceptance of a Settlement Agreement and Order AGENCY... Agreement with The Bon-Ton Stores, Inc., containing a civil penalty of $450,000.00, within twenty (20) days...

  18. Innovative approach to computer-guided surgery and fixed provisionalization assisted by screw-retained transitional implants.

    Science.gov (United States)

    Gallucci, German O; Finelle, Gary; Papadimitriou, Dimitrios E V; Lee, Sang J

    2015-01-01

    The objectives of this case series are to describe a novel clinical approach to treat completely edentulous patients and determine its viability. Computer-guided implant planning was used to create a screw-retained surgical template (ST) supported by transitional implants and a fixed screw-retained provisional prosthesis supported by the transitional implants at the time of definitive implant placement. Five patients with at least one edentulous arch were treated. After the diagnostic tooth setup was performed, a duplicate with radiopaque acrylic resin was fabricated to serve as a surgical template (ST) for the placement of screw-form transitional implants and a radiographic guide (RG). Four transitional implants were strategically placed through the guide where they would not interfere with the future definitive implants. The transitional implants were used to support the RG during computed tomographic scanning. Subsequently, the RG was converted into a second ST based on three-dimensional virtual planning. Eight implants were placed by the computer-guided system, and an immediate prefabricated fixed provisional was connected to the transitional implants. All the implants included in the study achieved primary stability and osseointegrated successfully. For 4 months, the transitional implants served successfully as abutments for the provisional prosthesis. This innovative clinical approach overcomes the limitations of a mucosa/bone-supported ST by offering fixed, reproducible support for the RG and ST by means of transitional implants. The delivery of a prefabricated screw-retained provisional on transitional implants allows for passive healing and minimum chairside adjustments.

  19. 76 FR 77981 - Build-A-Bear Workshop, Inc., Provisional Acceptance of a Settlement Agreement and Order

    Science.gov (United States)

    2011-12-15

    ... COMMISSION Build-A-Bear Workshop, Inc., Provisional Acceptance of a Settlement Agreement and Order AGENCY... Agreement with Build-A-Bear Workshop, Inc., containing a civil penalty of $600,000.00. DATES: Any interested... Agreement 1. In accordance with 16 CFR 1118.20, Build-A-Bear Workshop, Inc. (``Build-A-Bear'') and staff of...

  20. Immediate loading versus immediate provisionalization of maxillary single-tooth replacements: a prospective randomized study with BioComp implants

    NARCIS (Netherlands)

    Lindeboom, Jerome A.; Frenken, Joost W.; Dubois, Leander; Frank, Michael; Abbink, Ingmar; Kroon, Frans H.

    2006-01-01

    PURPOSE: The aim of this prospective randomized study was to evaluate the clinical outcome of immediately loaded solid plasma sprayed (TPS) BioComp (BioComp Industries BV, Vught, The Netherlands) implants versus immediate provisionalized but non-loaded BioComp implants in the anterior and premolar

  1. Retentive force of O-ring attachment to use Immediate Provisional Implant (IPI)-retained overdenture.

    Science.gov (United States)

    Kobayashi, Mariko; Ohkubo, Chikahiro; Suzuki, Yasunori; Aoki, Takayuki; Sato, Jun-ichi; Hosoi, Toshio

    2005-12-01

    This study evaluated the retentive force of the O-ring attachment to an Immediate Provisional Implant (IPI)-retained overdenture. Two sizes of O-rings (#1, #2) were placed on the IPI abutment head. As the controls, soft relining material, silicone lining material, and the PMMA resin were used to connect the IPI abutment head. The retentive forces (n=5, N) obtained at a crosshead speed of 40 mm/min were analyzed by ANOVA/Tukey's HSD test (alpha=0.05). O-ring #1 showed the significantly greatest force among all materials tested (p0.05). Appropriate retention was obtained using the smaller O-ring#1 for the IPI-retained overdenture.

  2. Upper lower Cambrian (provisional Cambrian Series 2 trilobites from northwestern Gansu Province, China

    Directory of Open Access Journals (Sweden)

    Jan Bergström†

    2014-08-01

    Full Text Available Upper lower Cambrian (provisional Cambrian Series 2 trilobites are described from three sections through the Shuangyingshan Formation in the Beishan area, northwestern Gansu Province, China. The trilobite fauna is dominated by eodiscoid and corynexochid trilobites, together representing at least ten genera: Serrodiscus, Tannudiscus, Calodiscus, Pagetides, Kootenia, Edelsteinaspis, Ptarmiganoides?, Politinella, Dinesus and Subeia. Eleven species are described, of which seven are identified with previously described taxa and four described under open nomenclature. The composition of the fauna suggests biogeographic affinity with Siberian rather than Gondwanan trilobite faunas, and the Cambrian Series 2 faunas described herein and from elsewhere in northwestern China seem to be indicative of the marginal areas of the Siberian palaeocontinent. This suggests that the Middle Tianshan–Beishan Terrane may have been located fairly close to Siberia during middle–late Cambrian Epoch 2.

  3. Pre-surgical Provisional Prosthesis for Immediate Non-occlusal-loaded Flapless Implant.

    Science.gov (United States)

    Inbarajan, Athiban; Banu, Fathima; Tv, Padmanabhan; Kumar, Anand; Seenivasan, Madhan

    2017-06-13

    A 49-year-old patient reported for immediate replacement of missing maxillary anterior teeth with implant-retained prosthesis. Elevation of flap alters the mucosal level, causes discomfort, and delays the restorative procedure. To maintain the esthetics, flapless surgery was planned. Since placement of an implant is pre-planned in a predetermined site, fabrication of the prostheses before commencement of the surgery, especially when replacing the teeth in the anterior region, could be a viable option. This case report explains the method of fabrication of the provisional restoration for flapless surgery in the presurgical phase. The technique would avoid any micromotion and implant instability caused due to abutment preparation and impression procedure postsurgically.

  4. Emergency department external fixation for provisional treatment of pilon and unstable ankle fractures

    Directory of Open Access Journals (Sweden)

    Craig R Lareau

    2015-01-01

    Full Text Available Unstable ankle fractures and impacted tibial pilon fractures often benefit from provisional external fixation as a temporizing measure prior to definitive fixation. Benefits of external fixation include improved articular alignment, decreased articular impaction, and soft tissue rest. Uniplanar external fixator placement in the Emergency Department (ED ex-fix is a reliable and safe technique for achieving ankle reduction and stability while awaiting definitive fixation. This procedure involves placing transverse proximal tibial and calcaneal traction pins and connecting the pins with two external fixator rods. This technique is particularly useful in austere environments or when the operating room is not immediately available. Additionally, this bedside intervention prevents the patient from requiring general anesthesia and may be a cost-effective strategy for decreasing valuable operating time. The ED ex-fix is an especially valuable procedure in busy trauma centers and during mass casualty events, in which resources may be limited.

  5. Pre-prosthetic minor tooth movement with elastic separating ring & provisional restoration modification: case report

    Directory of Open Access Journals (Sweden)

    Haneol Shin

    2012-05-01

    Full Text Available Proximal caries or coronal defect in posterior teeth may result in the loss of proximal space and drifting of neighboring teeth, which makes restoration difficult. Inability to restore proper contours and to align tooth axis properly are commonly encountered problems when planning tooth restoration. Moreover, tilted teeth aggravate periodontal tissue breakdown, such as pseudo-pocket, and angular osseous defect. The purpose of this case presentation is to describe a simple technique for inducing minor tooth movement with orthodontic separating ring and provisional restoration modification. This method was used to create crown placement space on mesially tilted molar. This method is easy, simple and efficient technique which could be used in interproximal space gaining in selected situation.

  6. Molecular dynamics of the structure and thermodynamics of dusty ...

    African Journals Online (AJOL)

    The static structure and thermodynamic properties of two-dimensional dusty plasma are analyzed for some typical values of coupling and screening parameters using classical molecular dynamics. Radial distribution function and static structure factor are computed. The radial distribution functions display the typical ...

  7. Workplace exposure to nanoparticles and the application of provisional nanoreference values in times of uncertain risks

    Science.gov (United States)

    van Broekhuizen, Pieter; van Broekhuizen, Fleur; Cornelissen, Ralf; Reijnders, Lucas

    2012-03-01

    Nano reference values (NRVs) for occupational use of nanomaterials were tested as provisional substitute for Occupational Exposure Limits (OELs). NRVs can be used as provisional limit values until Health-Based OELs or derived no-effect levels (DNEL) become available. NRVs were defined for 8 h periods (time weighted average) and for short-term exposure periods (15 min-time weighted average). To assess the usefulness of these NRVs, airborne number concentrations of nanoparticles (NPs) in the workplace environment were measured during paint manufacturing, electroplating, light equipment manufacturing, non-reflective glass production, production of pigment concentrates and car refinishing. Activities monitored were handling of solid engineered NPs (ENP), abrasion, spraying and heating during occupational use of nanomaterials (containing ENPs) and machining nanosurfaces. The measured concentrations are often presumed to contain ENPs as well as process-generated NPs (PGNP). The PGNP are found to be a significant source for potential exposure and cannot be ignored in risk assessment. Levels of NPs identified in workplace air were up to several millions of nanoparticles/cm3. Conventional components in paint manufacturing like CaCO3 and talc may contain a substantial amount of nanosized particulates giving rise to airborne nanoparticle concentrations. It is argued that risk assessments carried out for e.g. paint manufacturing processes using conventional non-nano components should take into account potential nanoparticle emissions as well. The concentrations measured were compared with particle-based NRVs and with mass-based values that have also been proposed for workers protection. It is concluded that NRVs can be used for risk management for handling or processing of nanomaterials at workplaces provided that the scope of NRVs is not limited to ENPs only, but extended to the exposure to process-generated NPs as well.

  8. Analysis of colour stability of selected provisional prosthetic materials: an in vitro study.

    Science.gov (United States)

    Koczorowski, Ryszard; Linkowska-Swidzińska, Kamila; Gedrange, Tomasz; Swidziński, Teodor

    2009-08-01

    Prosthetic restorative materials (that are) used for temporary fixed dentures tend to exhibit variable discolouration over several weeks of use. The aim of this study was to perform a spectrophotometric analysis of the influence of selected discolouring factors on the colour stability of provisional prosthetic materials in vitro. In the study, the following prosthetic materials for short-term use in the oral cavity were evaluated: Luxatemp, Structur 2S.C., Protemp II, Zhermacryl STC and Dentalon Plus. Samples of these materials were immersed in coffee, tea and dark fruit juice for 60 h at different pH values. Colour was evaluated by determining the monochromatic coefficients of light reflected by the samples, using a spectrophotometric method. Results received in artificial light (illuminant A) were compared with those obtained in daylight (illuminant D65). Changes in colour and its parameters according to the CIE L*a*b* system were analysed. The analysis (of the colour and colour parameters) of the tested materials in two types of light showed that Structur displayed the greatest tendency to discolouration and that the least tendency to discolouration was exhibited by Dentalon Plus. The fact that colour parameters obtained in two types of light were not identical suggests that changes in the colour of the same material may be perceived differently, depending on the illuminant. Provisional prosthetic materials show variable colour stability under different conditions in the oral cavity. The colour of prosthetic materials may be perceived differently, depending on the illuminant and the effect of the environment in which they are used.

  9. In Vitro Fit and Cementation Resistance of Provisional Crowns for Single Implant-Supported Restorations.

    Science.gov (United States)

    Moris, Izabela Cristina Maurício; Oliveira, Juliana Elias de; Faria, Adriana Cláudia Lapria; Ribeiro, Ricardo Faria; Rodrigues, Renata Cristina Silveira

    2015-10-01

    This study aimed to verify marginal fit and the effect of cement film thickness standardization on retention of provisional crowns made with prefabricated acrylic cylinders on abutments, using two temporary luting agents subjected or not to mechanical cycling. Provisional crowns were made from bis-acryl (Luxatemp Fluorescence) or methyl methacrylate (Duralay) resins on acrylic cylinders and marginal fit and cement film thickness were evaluated. For retention evaluation, crowns were cemented with two temporary luting agents: non-eugenol zinc oxide (Tempbond NE) or calcium hydroxide-based (Hydcal) cements and subjected to tensile strength in a universal testing machine. After cleaning, debonded crowns were cemented again, subjected to mechanical cycling and retention was reassessed. The results of marginal fit and cement film thickness were analyzed by Student's t-test while retention of cements before and after mechanical cycling was analyzed using a mixed linear model. Methyl methacrylate crowns presented greater marginal misfit (p=0.001) and occlusal cement film thickness (p=0.003) than the bis-acryl ones. No difference was observed at axial cement film thickness (p=0.606). Resins (p=0.281) did not affect crown retention, but luting agents (p=0.029) and mechanical cycling (p=0.027) showed significant effects. The only significant interaction was mechanical cycling*luting agents, which means that luting agents were differently affected by mechanical cycling (p=0.002). In conclusion, the results showed that bis-acryl resin associated to calcium-hydroxide luting agent provided the best retention and lower cement thickness.

  10. Agitation in cognitive disorders: International Psychogeriatric Association provisional consensus clinical and research definition.

    Science.gov (United States)

    Cummings, Jeffrey; Mintzer, Jacobo; Brodaty, Henry; Sano, Mary; Banerjee, Sube; Devanand, D P; Gauthier, Serge; Howard, Robert; Lanctôt, Krista; Lyketsos, Constantine G; Peskind, Elaine; Porsteinsson, Anton P; Reich, Edgardo; Sampaio, Cristina; Steffens, David; Wortmann, Marc; Zhong, Kate

    2015-01-01

    Agitation is common across neuropsychiatric disorders and contributes to disability, institutionalization, and diminished quality of life for patients and their caregivers. There is no consensus definition of agitation and no widespread agreement on what elements should be included in the syndrome. The International Psychogeriatric Association formed an Agitation Definition Work Group (ADWG) to develop a provisional consensus definition of agitation in patients with cognitive disorders that can be applied in epidemiologic, non-interventional clinical, pharmacologic, non-pharmacologic interventional, and neurobiological studies. A consensus definition will facilitate communication and cross-study comparison and may have regulatory applications in drug development programs. The ADWG developed a transparent process using a combination of electronic, face-to-face, and survey-based strategies to develop a consensus based on agreement of a majority of participants. Nine-hundred twenty-eight respondents participated in the different phases of the process. Agitation was defined broadly as: (1) occurring in patients with a cognitive impairment or dementia syndrome; (2) exhibiting behavior consistent with emotional distress; (3) manifesting excessive motor activity, verbal aggression, or physical aggression; and (4) evidencing behaviors that cause excess disability and are not solely attributable to another disorder (psychiatric, medical, or substance-related). A majority of the respondents rated all surveyed elements of the definition as "strongly agree" or "somewhat agree" (68-88% across elements). A majority of the respondents agreed that the definition is appropriate for clinical and research applications. A provisional consensus definition of agitation has been developed. This definition can be used to advance interventional and non-interventional research of agitation in patients with cognitive impairment.

  11. Thermodynamics of firms' growth

    Science.gov (United States)

    Zambrano, Eduardo; Hernando, Alberto; Hernando, Ricardo; Plastino, Angelo

    2015-01-01

    The distribution of firms' growth and firms' sizes is a topic under intense scrutiny. In this paper, we show that a thermodynamic model based on the maximum entropy principle, with dynamical prior information, can be constructed that adequately describes the dynamics and distribution of firms' growth. Our theoretical framework is tested against a comprehensive database of Spanish firms, which covers, to a very large extent, Spain's economic activity, with a total of 1 155 142 firms evolving along a full decade. We show that the empirical exponent of Pareto's law, a rule often observed in the rank distribution of large-size firms, is explained by the capacity of economic system for creating/destroying firms, and that can be used to measure the health of a capitalist-based economy. Indeed, our model predicts that when the exponent is larger than 1, creation of firms is favoured; when it is smaller than 1, destruction of firms is favoured instead; and when it equals 1 (matching Zipf's law), the system is in a full macroeconomic equilibrium, entailing ‘free’ creation and/or destruction of firms. For medium and smaller firm sizes, the dynamical regime changes, the whole distribution can no longer be fitted to a single simple analytical form and numerical prediction is required. Our model constitutes the basis for a full predictive framework regarding the economic evolution of an ensemble of firms. Such a structure can be potentially used to develop simulations and test hypothetical scenarios, such as economic crisis or the response to specific policy measures. PMID:26510828

  12. Contributions of the Histidine Side Chain and the N-terminal α-Amino Group to the Binding Thermodynamics of Oligopeptides to Nucleic Acids as a Function of pH

    Science.gov (United States)

    Ballin, Jeff D.; Prevas, James P.; Ross, Christina R.; Toth, Eric A.; Wilson, Gerald M.; Record, M. Thomas

    2010-01-01

    Interactions of histidine with nucleic acid phosphates and histidine pKa shifts make important contributions to many protein-nucleic acid binding processes. To characterize these phenomena in simplified systems, we quantified binding of a histidine-containing model peptide HWKK (+NH3-His-Trp-Lys-Lys-NH2) and its lysine analog KWKK (+NH3-Lys-Trp-Lys-Lys-NH2) to a single-stranded RNA model, polyuridylate (polyU), by changes in tryptophan fluorescence as a function of salt concentration and pH. For both HWKK and KWKK, equilibrium binding constants, Kobs, and magnitudes of log-log salt derivatives SKobs ≡ (∂logKobs/∂log[Na+]), decreased with increasing pH in the manner expected for a titration curve model in which deprotonation of the histidine and α-amino groups weakens binding and reduces its salt-dependence. Fully protonated HWKK and KWKK exhibit the same Kobs and SKobs within uncertainty, and these SKobs values are consistent with limiting-law polyelectrolyte theory for +4 cationic oligopeptides binding to single-stranded nucleic acids. The pH-dependence of HWKK binding to polyU provides no evidence for pKa shifts nor any requirement for histidine protonation, in stark contrast to the thermodynamics of coupled protonation often seen for these cationic residues in the context of native protein structure where histidine protonation satisfies specific interactions (e.g., salt-bridge formation) within highly complementary binding interfaces. The absence of pKa shifts in our studies indicates that additional Coulombic interactions across the nonspecific-binding interface between RNA and protonated histidine or the α-amino group are not sufficient to promote proton uptake for these oligopeptides. We present our findings in the context of hydration models for specific versus nonspecific nucleic acid binding. PMID:20108951

  13. Condensation: Passenger Not Driver in Atmospheric Thermodynamics

    OpenAIRE

    Jack Denur

    2016-01-01

    The second law of thermodynamics states that processes yielding work or at least capable of yielding work are thermodynamically spontaneous, and that those costing work are thermodynamically nonspontaneous. Whether a process yields or costs heat is irrelevant. Condensation of water vapor yields work and hence is thermodynamically spontaneous only in a supersaturated atmosphere; in an unsaturated atmosphere it costs work and hence is thermodynamically nonspontaneous. Far more of Earth’s atmosp...

  14. A Priori Calculations of Thermodynamic Functions

    Science.gov (United States)

    1991-12-01

    energy. 3N-6 q(vib)-exp(X (nj+l/2) hvj /kT) (2-21) j=1 = Nep(-hv2kT)/(1 -exp(-hvIkT)) j=1 nj the vibrational quantum number vj the fundamental vibration...the molecular weight. De the dissociation energy. Wel the degeneracy of the electronic ground state. evi vibration characteristic temperature. = hvj

  15. Thermodynamics of ice nucleation in liquid water.

    Science.gov (United States)

    Wang, Xin; Wang, Shui; Xu, Qinzhi; Mi, Jianguo

    2015-01-29

    We present a density functional theory approach to investigate the thermodynamics of ice nucleation in supercooled water. Within the theoretical framework, the free-energy functional is constructed by the direct correlation function of oxygen-oxygen of the equilibrium water, and the function is derived from the reference interaction site model in consideration of the interactions of hydrogen-hydrogen, hydrogen-oxygen, and oxygen-oxygen. The equilibrium properties, including vapor-liquid and liquid-solid phase equilibria, local structure of hexagonal ice crystal, and interfacial structure and tension of water-ice are calculated in advance to examine the basis for the theory. The predicted phase equilibria and the water-ice surface tension are in good agreement with the experimental data. In particular, the critical nucleus radius and free-energy barrier during ice nucleation are predicted. The critical radius is similar to the simulation value, suggesting that the current theoretical approach is suitable in describing the thermodynamic properties of ice crystallization.

  16. Thermodynamics of weight loss diets

    Directory of Open Access Journals (Sweden)

    Fine Eugene J

    2004-12-01

    Full Text Available Abstract Background It is commonly held that "a calorie is a calorie", i.e. that diets of equal caloric content will result in identical weight change independent of macronutrient composition, and appeal is frequently made to the laws of thermodynamics. We have previously shown that thermodynamics does not support such a view and that diets of different macronutrient content may be expected to induce different changes in body mass. Low carbohydrate diets in particular have claimed a "metabolic advantage" meaning more weight loss than in isocaloric diets of higher carbohydrate content. In this review, for pedagogic clarity, we reframe the theoretical discussion to directly link thermodynamic inefficiency to weight change. The problem in outline: Is metabolic advantage theoretically possible? If so, what biochemical mechanisms might plausibly explain it? Finally, what experimental evidence exists to determine whether it does or does not occur? Results Reduced thermodynamic efficiency will result in increased weight loss. The laws of thermodynamics are silent on the existence of variable thermodynamic efficiency in metabolic processes. Therefore such variability is permitted and can be related to differences in weight lost. The existence of variable efficiency and metabolic advantage is therefore an empiric question rather than a theoretical one, confirmed by many experimental isocaloric studies, pending a properly performed meta-analysis. Mechanisms are as yet unknown, but plausible mechanisms at the metabolic level are proposed. Conclusions Variable thermodynamic efficiency due to dietary manipulation is permitted by physical laws, is supported by much experimental data, and may be reasonably explained by plausible mechanisms.

  17. Thermodynamical properties of Strunz’s quantum dissipative models

    Energy Technology Data Exchange (ETDEWEB)

    Zen, Freddy P. [Theoretical Physics Laboratory (THEPI), Department of Physics, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung 40132 (Indonesia); Indonesia Center for Theoretical and Mathematical Physics (ICTMP), Jl. Ganesha 10, Bandung 40132 (Indonesia); Sulaiman, A. [Indonesia Center for Theoretical and Mathematical Physics (ICTMP), Jl. Ganesha 10, Bandung 40132 (Indonesia); Geostech Laboratory, Badan Pengkajian dan Penerapan Teknologi (BPPT), Kawasan Puspiptek Serpong, Tanggerang Selatan (Indonesia)

    2015-09-30

    The existence of the negative of specific heat from quantum dissipative theory is investigated. Strunz’s quantum dissipative model will be used in this studies. The thermodynamical properties will be studied starts out from the thermo-dynamic partition function of the dissipative system. The path integral technique is used to calculate the partition function under consideration. The results shows that the specific heat can be negative if the damping parameter more than a half the oscillator frequency and also occur at low temperatures. For damping factor greater than the frequency of harmonic oscillator then specific heat will oscillate at low temperatures and approaching normal conditions at a high temperature.

  18. Statistical thermodynamics understanding the properties of macroscopic systems

    CERN Document Server

    Fai, Lukong Cornelius

    2012-01-01

    Basic Principles of Statistical PhysicsMicroscopic and Macroscopic Description of StatesBasic PostulatesGibbs Ergodic AssumptionGibbsian EnsemblesExperimental Basis of Statistical MechanicsDefinition of Expectation ValuesErgodic Principle and Expectation ValuesProperties of Distribution FunctionRelative Fluctuation of an Additive Macroscopic ParameterLiouville TheoremGibbs Microcanonical EnsembleMicrocanonical Distribution in Quantum MechanicsDensity MatrixDensity Matrix in Energy RepresentationEntropyThermodynamic FunctionsTemperatureAdiabatic ProcessesPressureThermodynamic IdentityLaws of Th

  19. Thermodynamic state ensemble models of cis-regulation.

    Science.gov (United States)

    Sherman, Marc S; Cohen, Barak A

    2012-01-01

    A major goal in computational biology is to develop models that accurately predict a gene's expression from its surrounding regulatory DNA. Here we present one class of such models, thermodynamic state ensemble models. We describe the biochemical derivation of the thermodynamic framework in simple terms, and lay out the mathematical components that comprise each model. These components include (1) the possible states of a promoter, where a state is defined as a particular arrangement of transcription factors bound to a DNA promoter, (2) the binding constants that describe the affinity of the protein-protein and protein-DNA interactions that occur in each state, and (3) whether each state is capable of transcribing. Using these components, we demonstrate how to compute a cis-regulatory function that encodes the probability of a promoter being active. Our intention is to provide enough detail so that readers with little background in thermodynamics can compose their own cis-regulatory functions. To facilitate this goal, we also describe a matrix form of the model that can be easily coded in any programming language. This formalism has great flexibility, which we show by illustrating how phenomena such as competition between transcription factors and cooperativity are readily incorporated into these models. Using this framework, we also demonstrate that Michaelis-like functions, another class of cis-regulatory models, are a subset of the thermodynamic framework with specific assumptions. By recasting Michaelis-like functions as thermodynamic functions, we emphasize the relationship between these models and delineate the specific circumstances representable by each approach. Application of thermodynamic state ensemble models is likely to be an important tool in unraveling the physical basis of combinatorial cis-regulation and in generating formalisms that accurately predict gene expression from DNA sequence.

  20. Thermodynamic state ensemble models of cis-regulation.

    Directory of Open Access Journals (Sweden)

    Marc S Sherman

    Full Text Available A major goal in computational biology is to develop models that accurately predict a gene's expression from its surrounding regulatory DNA. Here we present one class of such models, thermodynamic state ensemble models. We describe the biochemical derivation of the thermodynamic framework in simple terms, and lay out the mathematical components that comprise each model. These components include (1 the possible states of a promoter, where a state is defined as a particular arrangement of transcription factors bound to a DNA promoter, (2 the binding constants that describe the affinity of the protein-protein and protein-DNA interactions that occur in each state, and (3 whether each state is capable of transcribing. Using these components, we demonstrate how to compute a cis-regulatory function that encodes the probability of a promoter being active. Our intention is to provide enough detail so that readers with little background in thermodynamics can compose their own cis-regulatory functions. To facilitate this goal, we also describe a matrix form of the model that can be easily coded in any programming language. This formalism has great flexibility, which we show by illustrating how phenomena such as competition between transcription factors and cooperativity are readily incorporated into these models. Using this framework, we also demonstrate that Michaelis-like functions, another class of cis-regulatory models, are a subset of the thermodynamic framework with specific assumptions. By recasting Michaelis-like functions as thermodynamic functions, we emphasize the relationship between these models and delineate the specific circumstances representable by each approach. Application of thermodynamic state ensemble models is likely to be an important tool in unraveling the physical basis of combinatorial cis-regulation and in generating formalisms that accurately predict gene expression from DNA sequence.

  1. Nonequilibrium Thermodynamics in Biological Systems

    Science.gov (United States)

    Aoki, I.

    2005-12-01

    1. Respiration Oxygen-uptake by respiration in organisms decomposes macromolecules such as carbohydrate, protein and lipid and liberates chemical energy of high quality, which is then used to chemical reactions and motions of matter in organisms to support lively order in structure and function in organisms. Finally, this chemical energy becomes heat energy of low quality and is discarded to the outside (dissipation function). Accompanying this heat energy, entropy production which inevitably occurs by irreversibility also is discarded to the outside. Dissipation function and entropy production are estimated from data of respiration. 2. Human body From the observed data of respiration (oxygen absorption), the entropy production in human body can be estimated. Entropy production from 0 to 75 years old human has been obtained, and extrapolated to fertilized egg (beginning of human life) and to 120 years old (maximum period of human life). Entropy production show characteristic behavior in human life span : early rapid increase in short growing phase and later slow decrease in long aging phase. It is proposed that this tendency is ubiquitous and constitutes a Principle of Organization in complex biotic systems. 3. Ecological communities From the data of respiration of eighteen aquatic communities, specific (i.e. per biomass) entropy productions are obtained. They show two phase character with respect to trophic diversity : early increase and later decrease with the increase of trophic diversity. The trophic diversity in these aquatic ecosystems is shown to be positively correlated with the degree of eutrophication, and the degree of eutrophication is an "arrow of time" in the hierarchy of aquatic ecosystems. Hence specific entropy production has the two phase: early increase and later decrease with time. 4. Entropy principle for living systems The Second Law of Thermodynamics has been expressed as follows. 1) In isolated systems, entropy increases with time and

  2. Thermodynamics of quantum information scrambling.

    Science.gov (United States)

    Campisi, Michele; Goold, John

    2017-06-01

    Scrambling of quantum information can conveniently be quantified by so-called out-of-time-order correlators (OTOCs), i.e., correlators of the type 〈[W_{τ},V]^{†}[W_{τ},V]〉, whose measurements present a formidable experimental challenge. Here we report on a method for the measurement of OTOCs based on the so-called two-point measurement scheme developed in the field of nonequilibrium quantum thermodynamics. The scheme is of broader applicability than methods employed in current experiments and provides a clear-cut interpretation of quantum information scrambling in terms of nonequilibrium fluctuations of thermodynamic quantities, such as work and heat. Furthermore, we provide a numerical example on a spin chain which highlights the utility of our thermodynamic approach when understanding the differences between integrable and ergodic behaviors. We also discuss how the method can be used to extend the reach of current experiments.

  3. Thermodynamics a complete undergraduate course

    CERN Document Server

    Steane, Andrew M

    2016-01-01

    This is an undergraduate textbook in thermodynamics—the science of heat, work, temperature, and entropy. The text presents thermodynamics in and of itself, as an elegant and powerful set of ideas and methods. These methods open the way to understanding a very wide range of phenomena in physics, chemistry, engineering, and biology. Starting out from an introduction of concepts at first year undergraduate level, the roles of temperature, internal energy, and entropy are explained via the laws of thermodynamics. The text employs a combination of examples, exercises, and careful discussion, with a view to conveying the feel of the subject as well as avoiding common misunderstandings. The Feynman–Smuluchowski ratchet, Szilard’s engine, and Maxwell’s daemon are used to elucidate entropy and the second law. Free energy and thermodynamic potentials are discussed at length, with applications to solids as well as fluids and flow processes. Thermal radiation is discussed, and the main ideas significant to global...

  4. An introduction to endoreversible thermodynamics

    Directory of Open Access Journals (Sweden)

    Hoffmann, Karl Heinz

    2008-02-01

    Full Text Available Reversible thermodynamic processes are convenient abstractions of real processes, which are always irreversible. Approaching the reversible regime means to become more and more quasistatic, letting behind processes which achieve any kind of finite transformation rate for the quantities studied. On the other hand studying processes with finite transformation rates means to deal with irreversibilities and in many cases these irreversibilities must be included in a realistic description of such processes. Endoreversible thermodynamics is a non-equilibrium approach in this direction by viewing a system as a network of internally reversible (endoreversible subsystems exchanging energy in an irreversible fashion. This material provides an introduction to the subject.

  5. A NEW APPROACH TO THE CALCULATION OF THE THERMODYNAMIC POTENTIAL OF INHOMOGENEOUS ELECTRON GAS

    Directory of Open Access Journals (Sweden)

    P.P.Kostrobij

    2003-01-01

    Full Text Available A new approach is proposed to calculate the thermodynamic potential, which consists in reducing the relevant non-Gaussian functional integral to its Gaussian form with a renormalized "density-density" correlator. It is shown that the knowledge of the effective potential of electron-electron interaction is sufficient to calculate the thermodynamic potential in this approach.

  6. A cross-validation of the provisional diagnostic instrument (PDI-4

    Directory of Open Access Journals (Sweden)

    Faries Douglas E

    2012-10-01

    Full Text Available Abstract Background The Provisional Diagnostic Instrument (PDI-4 is a brief, adult self-report instrument for 4 common psychiatric diagnoses in primary care patients: major depressive episode (MDE, generalized anxiety disorder (GAD, attention deficit hyperactivity disorder (ADHD, and bipolar I disorder based on past or present mania. Our objective was to assess validity of the PDI-4 in a population independent of the study population originally used to develop the scale. Methods An online version of the 17-item PDI-4 was administered to 1,047 adults in the US; respondents also completed the PHQ-9, HADS-A, CAARS-S, and MDQ within the online survey. Respondents self-reported diagnosis by a healthcare professional with the terms depression (n=221, anxiety (n=218, attention deficit disorder (n=206, bipolar or manic depressive disorder (n=195, or none of these (n=207. Statistical analyses examined convergent and discriminant validity, and operating characteristics of the PDI-4 relative to the individual, validated, self-rated scales PHQ-9, HADS-A, CAARS-S, and MDQ, for each PDI-4 diagnosis. Results Convergent validity of the PDI-4 was supported by strong correlations with the corresponding individual scales (range of 0.63 [PDI-4 and MDQ] to 0.87 [PDI-4 and PHQ-9]. Operating characteristics of the PDI-4 were similar to results in the previous site-based study. The scale exhibited moderate sensitivities (0.52 [mania] to 0.70 [ADHD] and strong specificities (0.86 [mania] to 0.92 [GAD] using the individual scales as the gold standards. ANOVAs demonstrated that PDI-4 discriminated between subsets of patients defined by pre-specified severity level cutoff scores of the individual scales. However, overlapping symptoms and co-morbidities made differentiation between mental diagnoses much weaker than differentiation from the control group with none of the diagnoses. Conclusions The PDI-4 appears to be a suitable, brief, self-rated tool for provisional

  7. Physiologically-based pharmacokinetic model for Fentanyl in support of the development of Provisional Advisory Levels

    Energy Technology Data Exchange (ETDEWEB)

    Shankaran, Harish, E-mail: harish.shankaran@pnnl.gov [Computational Biology and Bioinformatics Group, Pacific Northwest National Laboratory, Richland, WA 99352 (United States); Adeshina, Femi [National Homeland Security Research Center, United States Environmental Protection Agency, Washington, DC 20460 (United States); Teeguarden, Justin G. [Systems Toxicology Group, Pacific Northwest National Laboratory, Richland, WA 99352 (United States)

    2013-12-15

    Provisional Advisory Levels (PALs) are tiered exposure limits for toxic chemicals in air and drinking water that are developed to assist in emergency responses. Physiologically-based pharmacokinetic (PBPK) modeling can support this process by enabling extrapolations across doses, and exposure routes, thereby addressing gaps in the available toxicity data. Here, we describe the development of a PBPK model for Fentanyl – a synthetic opioid used clinically for pain management – to support the establishment of PALs. Starting from an existing model for intravenous Fentanyl, we first optimized distribution and clearance parameters using several additional IV datasets. We then calibrated the model using pharmacokinetic data for various formulations, and determined the absorbed fraction, F, and time taken for the absorbed amount to reach 90% of its final value, t90. For aerosolized pulmonary Fentanyl, F = 1 and t90 < 1 min indicating complete and rapid absorption. The F value ranged from 0.35 to 0.74 for oral and various transmucosal routes. Oral Fentanyl was absorbed the slowest (t90 ∼ 300 min); the absorption of intranasal Fentanyl was relatively rapid (t90 ∼ 20–40 min); and the various oral transmucosal routes had intermediate absorption rates (t90 ∼ 160–300 min). Based on these results, for inhalation exposures, we assumed that all of the Fentanyl inhaled from the air during each breath directly, and instantaneously enters the arterial circulation. We present model predictions of Fentanyl blood concentrations in oral and inhalation scenarios relevant for PAL development, and provide an analytical expression that can be used to extrapolate between oral and inhalation routes for the derivation of PALs. - Highlights: • We develop a Fentanyl PBPK model for relating external dose to internal levels. • We calibrate the model to oral and inhalation exposures using > 50 human datasets. • Model predictions are in good agreement with the available

  8. Examining the provisional guidelines for weight gain in twin pregnancies: a retrospective cohort study.

    Science.gov (United States)

    Lutsiv, Olha; Hulman, Adam; Woolcott, Christy; Beyene, Joseph; Giglia, Lucy; Armson, B Anthony; Dodds, Linda; Neupane, Binod; McDonald, Sarah D

    2017-09-29

    Weight gain during pregnancy has an important impact on maternal and neonatal health. Unlike the Institute of Medicine (IOM) recommendations for weight gain in singleton pregnancies, those for twin gestations are termed "provisional", as they are based on limited data. The objectives of this study were to determine the neonatal and maternal outcomes associated with gaining weight below, within and above the IOM provisional guidelines on gestational weight gain in twin pregnancies, and additionally, to explore ranges of gestational weight gain among women who delivered twins at the recommended gestational age and birth weight, and those who did not. A retrospective cohort study of women who gave birth to twins at ≥20 weeks gestation, with a birth weight ≥ 500 g was conducted in Nova Scotia, Canada (2003-2014). Our primary outcome of interest was small for gestational age (<10th percentile). In order to account for gestational age at delivery, weekly rates of 2nd and 3rd trimester weight gain were used to categorize women as gaining below, within, or above guidelines. We performed traditional regression analyses for maternal outcomes, and to account for the correlated nature of the neonatal outcomes in twins, we used generalized estimating equations (GEE). A total of 1482 twins and 741 mothers were included, of whom 27%, 43%, and 30% gained below, within, and above guidelines, respectively. The incidence of small for gestational age in these three groups was 30%, 21%, and 20%, respectively, and relative to gaining within guidelines, the adjusted odds ratios were 1.44 (95% CI 1.01-2.06) for gaining below and 0.92 (95% CI 0.62-1.36) for gaining above. The gestational weight gain in women who delivered twins at 37-42 weeks with average birth weight ≥ 2500 g and those who delivered twins outside of the recommend ranges were comparable to each other and the IOM recommendations. While gestational weight gain below guidelines for twins was associated with some

  9. A first-principles density functional theory study of the electronic structural and thermodynamic properties of M2ZrO3 and M2CO3 (M=Na, K) and their capabilities for CO2 capture

    Energy Technology Data Exchange (ETDEWEB)

    Yuhua Duan

    2012-01-01

    Alkali metal zirconates could be used as solid sorbents for CO{sub 2} capture. The structural, electronic, and phonon properties of Na{sub 2}ZrO{sub 3}, K{sub 2}ZrO{sub 3}, Na{sub 2}CO{sub 3}, and K{sub 2}CO{sub 3} are investigated by combining the density functional theory with lattice phonon dynamics. The thermodynamics of CO{sub 2} absorption/desorption reactions of these two zirconates are analyzed. The calculated results show that their optimized structures are in a good agreement with experimental measurements. The calculated band gaps are 4.339 eV (indirect), 3.641 eV (direct), 3.935 eV (indirect), and 3.697 eV (direct) for Na{sub 2}ZrO{sub 3}, K{sub 2}ZrO{sub 3}, Na{sub 2}CO{sub 3}, and K{sub 2}CO{sub 3}, respectively.The calculated phonon dispersions and phonon density of states for M{sub 2}ZrO{sub 3} and M{sub 2}CO{sub 3} (M = K, Na, Li) revealed that from K to Na to Li, their frequency peaks are shifted to high frequencies due to the molecular weight decreased from K to Li. From the calculated reaction heats and relationships of free energy change versus temperatures and CO{sub 2} pressures of the M{sub 2}ZrO{sub 3} (M = K, Na, Li) reacting with CO{sub 2}, we found that the performance of Na{sub 2}ZrO{sub 3} capturing CO{sub 2} is similar to that of Li{sub 2}ZrO{sub 3} and is better than that of K{sub 2}ZrO{sub 3}. Therefore, Na{sub 2}ZrO{sub 3} and Li{sub 2}ZrO{sub 3} are good candidates of high temperature CO{sub 2} sorbents and could be used for post combustion CO{sub 2} capture technologies.

  10. Statistical Mechanics and Thermodynamics of Viral Evolution.

    Directory of Open Access Journals (Sweden)

    Barbara A Jones

    Full Text Available This paper uses methods drawn from physics to study the life cycle of viruses. The paper analyzes a model of viral infection and evolution using the "grand canonical ensemble" and formalisms from statistical mechanics and thermodynamics. Using this approach we enumerate all possible genetic states of a model virus and host as a function of two independent pressures-immune response and system temperature. We prove the system has a real thermodynamic temperature, and discover a new phase transition between a positive temperature regime of normal replication and a negative temperature "disordered" phase of the virus. We distinguish this from previous observations of a phase transition that arises as a function of mutation rate. From an evolutionary biology point of view, at steady state the viruses naturally evolve to distinct quasispecies. This paper also reveals a universal relationship that relates the order parameter (as a measure of mutational robustness to evolvability in agreement with recent experimental and theoretical work. Given that real viruses have finite length RNA segments that encode proteins which determine virus fitness, the approach used here could be refined to apply to real biological systems, perhaps providing insight into immune escape, the emergence of novel pathogens and other results of viral evolution.

  11. Thermodynamic stability of biomolecules and evolution.

    Science.gov (United States)

    Chakravarty, Ashim K

    2017-08-01

    The thermodynamic stability of biomolecules in the perspective of evolution is a complex issue and needs discussion. Intra molecular bonds maintain the structure and the state of internal energy (E) of a biomolecule at "local minima". In this communication, possibility of loss in internal energy level of a biomolecule through the changes in the bonds has been discussed, that might earn more thermodynamic stability for the molecule. In the process variations in structure and functions of the molecule could occur. Thus, E of a biomolecule is likely to have energy stature for minimization. Such change in energy status is an intrinsic factor for evolving biomolecules buying more stability and generating variations in the structure and function of DNA molecules undergoing natural selection. Thus, the variations might very well contribute towards the process of evolution. A brief discussion on conserved sequence in the light of proposition in this communication has been made at the end. Extension of the idea may resolve certain standing problems in evolution, such as maintenance of conserved sequences in genome of diverse species, pre- versus post adaptive mutations, 'orthogenesis', etc. Copyright © 2017 Elsevier Ltd. All rights reserved.

  12. Thermodynamic matchers for the construction of the cuckoo RNA family.

    Science.gov (United States)

    Reinkensmeier, Jan; Giegerich, Robert

    2015-01-01

    RNA family models describe classes of functionally related, non-coding RNAs based on sequence and structure conservation. The most important method for modeling RNA families is the use of covariance models, which are stochastic models that serve in the discovery of yet unknown, homologous RNAs. However, the performance of covariance models in finding remote homologs is poor for RNA families with high sequence conservation, while for families with high structure but low sequence conservation, these models are difficult to built in the first place. A complementary approach to RNA family modeling involves the use of thermodynamic matchers. Thermodynamic matchers are RNA folding programs, based on the established thermodynamic model, but tailored to a specific structural motif. As thermodynamic matchers focus on structure and folding energy, they unfold their potential in discovering homologs, when high structure conservation is paired with low sequence conservation. In contrast to covariance models, construction of thermodynamic matchers does not require an input alignment, but requires human design decisions and experimentation, and hence, model construction is more laborious. Here we report a case study on an RNA family that was constructed by means of thermodynamic matchers. It starts from a set of known but structurally different members of the same RNA family. The consensus secondary structure of this family consists of 2 to 4 adjacent hairpins. Each hairpin loop carries the same motif, CCUCCUCCC, while the stems show high variability in their nucleotide content. The present study describes (1) a novel approach for the integration of the structurally varying family into a single RNA family model by means of the thermodynamic matcher methodology, and (2) provides the results of homology searches that were conducted with this model in a wide spectrum of bacterial species.

  13. Thermodynamically consistent Bayesian analysis of closed biochemical reaction systems.

    Science.gov (United States)

    Jenkinson, Garrett; Zhong, Xiaogang; Goutsias, John

    2010-11-05

    Estimating the rate constants of a biochemical reaction system with known stoichiometry from noisy time series measurements of molecular concentrations is an important step for building predictive models of cellular function. Inference techniques currently available in the literature may produce rate constant values that defy necessary constraints imposed by the fundamental laws of thermodynamics. As a result, these techniques may lead to biochemical reaction systems whose concentration dynamics could not possibly occur in nature. Therefore, development of a thermodynamically consistent approach for estimating the rate constants of a biochemical reaction system is highly desirable. We introduce a Bayesian analysis approach for computing thermodynamically consistent estimates of the rate constants of a closed biochemical reaction system with known stoichiometry given experimental data. Our method employs an appropriately designed prior probability density function that effectively integrates fundamental biophysical and thermodynamic knowledge into the inference problem. Moreover, it takes into account experimental strategies for collecting informative observations of molecular concentrations through perturbations. The proposed method employs a maximization-expectation-maximization algorithm that provides thermodynamically feasible estimates of the rate constant values and computes appropriate measures of estimation accuracy. We demonstrate various aspects of the proposed method on synthetic data obtained by simulating a subset of a well-known model of the EGF/ERK signaling pathway, and examine its robustness under conditions that violate key assumptions. Software, coded in MATLAB®, which implements all Bayesian analysis techniques discussed in this paper, is available free of charge at http://www.cis.jhu.edu/~goutsias/CSS%20lab/software.html. Our approach provides an attractive statistical methodology for estimating thermodynamically feasible values for the rate

  14. Multifactorial analysis of variables influencing the fracture strength of repair joints for provisional restorative materials using the statistically based Taguchi method

    Directory of Open Access Journals (Sweden)

    Chun-Jen Cheng

    2010-06-01

    Conclusion: Within the limitations of this study, these four design factors had different contributions to the fracture strength of repaired provisional restorations. Clinicians must be aware of the sequence of importance in determining better problem-solving methods.

  15. On thermodynamic limits of entropy densities

    NARCIS (Netherlands)

    Moriya, H; Van Enter, A

    We give some sufficient conditions which guarantee that the entropy density in the thermodynamic limit is equal to the thermodynamic limit of the entropy densities of finite-volume (local) Gibbs states.

  16. Thermodynamics of asymptotically safe theories

    DEFF Research Database (Denmark)

    Rischke, Dirk H.; Sannino, Francesco

    2015-01-01

    We investigate the thermodynamic properties of a novel class of gauge-Yukawa theories that have recently been shown to be completely asymptotically safe, because their short-distance behaviour is determined by the presence of an interacting fixed point. Not only do all the coupling constants freeze...

  17. Thermodynamics of random number generation

    Science.gov (United States)

    Aghamohammadi, Cina; Crutchfield, James P.

    2017-06-01

    We analyze the thermodynamic costs of the three main approaches to generating random numbers via the recently introduced Information Processing Second Law. Given access to a specified source of randomness, a random number generator (RNG) produces samples from a desired target probability distribution. This differs from pseudorandom number generators (PRNGs) that use wholly deterministic algorithms and from true random number generators (TRNGs) in which the randomness source is a physical system. For each class, we analyze the thermodynamics of generators based on algorithms implemented as finite-state machines, as these allow for direct bounds on the required physical resources. This establishes bounds on heat dissipation and work consumption during the operation of three main classes of RNG algorithms—including those of von Neumann, Knuth, and Yao and Roche and Hoshi—and for PRNG methods. We introduce a general TRNG and determine its thermodynamic costs exactly for arbitrary target distributions. The results highlight the significant differences between the three main approaches to random number generation: One is work producing, one is work consuming, and the other is potentially dissipation neutral. Notably, TRNGs can both generate random numbers and convert thermal energy to stored work. These thermodynamic costs on information creation complement Landauer's limit on the irreducible costs of information destruction.

  18. Some Considerations about Thermodynamic Cycles

    Science.gov (United States)

    da Silva, M. F. Ferreira

    2012-01-01

    After completing their introductory studies on thermodynamics at the university level, typically in a second-year university course, most students show a number of misconceptions. In this work, we identify some of those erroneous ideas and try to explain their origins. We also give a suggestion to attack the problem through a systematic and…

  19. Thermodynamics on the Molality Scale

    Science.gov (United States)

    Canagaratna, Sebastian G.; Maheswaran, M.

    2013-01-01

    For physical measurements, the compositions of solutions, especially electrolyte solutions, are expressed in terms of molality rather than mole fractions. The development of the necessary thermodynamic equations directly in terms of molality is not common in textbooks, and the treatment in the literature is not very systematic. We develop a…

  20. One Antimatter— Two Possible Thermodynamics

    Directory of Open Access Journals (Sweden)

    Alexander Y. Klimenko

    2014-02-01

    Full Text Available Conventional thermodynamics, which is formulated for our world populated by radiation and matter, can be extended to describe physical properties of antimatter in two mutually exclusive ways: CP-invariant or CPT-invariant. Here we refer to invariance of physical laws under charge (C, parity (P and time reversal (T transformations. While in quantum field theory CPT invariance is a theorem confirmed by experiments, the symmetry principles applied to macroscopic phenomena or to the whole of the Universe represent only hypotheses. Since both versions of thermodynamics are different only in their treatment of antimatter, but are the same in describing our world dominated by matter, making a clear experimentally justified choice between CP invariance and CPT invariance in context of thermodynamics is not possible at present. This work investigates the comparative properties of the CP- and CPT-invariant extensions of thermodynamics (focusing on the latter, which is less conventional than the former and examines conditions under which these extensions can be experimentally tested.

  1. Conformal Gauge Transformations in Thermodynamics

    Directory of Open Access Journals (Sweden)

    Alessandro Bravetti

    2015-09-01

    Full Text Available In this work, we show that the thermodynamic phase space is naturally endowed with a non-integrable connection, defined by all of those processes that annihilate the Gibbs one-form, i.e., reversible processes. We argue that such a connection is invariant under re-scalings of the connection one-form, whilst, as a consequence of the non-integrability of the connection, its curvature is not and, therefore, neither is the associated pseudo-Riemannian geometry. We claim that this is not surprising, since these two objects are associated with irreversible processes. Moreover, we provide the explicit form in which all of the elements of the geometric structure of the thermodynamic phase space change under a re-scaling of the connection one-form. We call this transformation of the geometric structure a conformal gauge transformation. As an example, we revisit the change of the thermodynamic representation and consider the resulting change between the two metrics on the thermodynamic phase space, which induce Weinhold’s energy metric and Ruppeiner’s entropy metric. As a by-product, we obtain a proof of the well-known conformal relation between Weinhold’s and Ruppeiner’s metrics along the equilibrium directions. Finally, we find interesting properties of the almost para-contact structure and of its eigenvectors, which may be of physical interest.

  2. Thermodynamic basis for cluster kinetics

    DEFF Research Database (Denmark)

    Hu, Lina; Bian, Xiufang; Qin, Xubo

    2006-01-01

    Due to the inaccessibility of the supercooled region of marginal metallic glasses (MMGs) within the experimental time window, we study the cluster kinetics above the liquidus temperature, Tl, to acquire information on the fragility of the MMG systems. Thermodynamic basis for the stability...

  3. THERMODYNAMICS USED IN ENVIRONMENTAL ENGINEERING

    Science.gov (United States)

    Thermodynamics is a science in which energy transformations are studied as well as their relationships to the changes in the chemical properties of a system. It is the fundamental basis of many engineering fields. The profession of environmental engineering is no exception. In pa...

  4. A Simple Statistical Thermodynamics Experiment

    Science.gov (United States)

    LoPresto, Michael C.

    2010-01-01

    Comparing the predicted and actual rolls of combinations of both two and three dice can help to introduce many of the basic concepts of statistical thermodynamics, including multiplicity, probability, microstates, and macrostates, and demonstrate that entropy is indeed a measure of randomness, that disordered states (those of higher entropy) are…

  5. Simulating Metabolism with Statistical Thermodynamics

    Science.gov (United States)

    Cannon, William R.

    2014-01-01

    New methods are needed for large scale modeling of metabolism that predict metabolite levels and characterize the thermodynamics of individual reactions and pathways. Current approaches use either kinetic simulations, which are difficult to extend to large networks of reactions because of the need for rate constants, or flux-based methods, which have a large number of feasible solutions because they are unconstrained by the law of mass action. This report presents an alternative modeling approach based on statistical thermodynamics. The principles of this approach are demonstrated using a simple set of coupled reactions, and then the system is characterized with respect to the changes in energy, entropy, free energy, and entropy production. Finally, the physical and biochemical insights that this approach can provide for metabolism are demonstrated by application to the tricarboxylic acid (TCA) cycle of Escherichia coli. The reaction and pathway thermodynamics are evaluated and predictions are made regarding changes in concentration of TCA cycle intermediates due to 10- and 100-fold changes in the ratio of NAD+:NADH concentrations. Finally, the assumptions and caveats regarding the use of statistical thermodynamics to model non-equilibrium reactions are discussed. PMID:25089525

  6. Simulating metabolism with statistical thermodynamics.

    Science.gov (United States)

    Cannon, William R

    2014-01-01

    New methods are needed for large scale modeling of metabolism that predict metabolite levels and characterize the thermodynamics of individual reactions and pathways. Current approaches use either kinetic simulations, which are difficult to extend to large networks of reactions because of the need for rate constants, or flux-based methods, which have a large number of feasible solutions because they are unconstrained by the law of mass action. This report presents an alternative modeling approach based on statistical thermodynamics. The principles of this approach are demonstrated using a simple set of coupled reactions, and then the system is characterized with respect to the changes in energy, entropy, free energy, and entropy production. Finally, the physical and biochemical insights that this approach can provide for metabolism are demonstrated by application to the tricarboxylic acid (TCA) cycle of Escherichia coli. The reaction and pathway thermodynamics are evaluated and predictions are made regarding changes in concentration of TCA cycle intermediates due to 10- and 100-fold changes in the ratio of NAD+:NADH concentrations. Finally, the assumptions and caveats regarding the use of statistical thermodynamics to model non-equilibrium reactions are discussed.

  7. Effect of water temperature on the fit of provisional crown margins during polymerization: An in vitro study

    Science.gov (United States)

    Ramkumar, Vivekanandan; Sangeetha, Arunachalam; Kumar, Vinaya

    2012-01-01

    Aim: To evaluate the effect of water temperature on the marginal fit of bis-acrylic composite provisional crown during resin polymerization. Materials and Methods: Precisely machined 10 brass master dies were designed to simulate molar teeth. Five brass dies were selected and precisely machined to simulate all ceramic crown preparation. An acrylic jaw replica was made in which brass dies were arranged equidistant from each other. A custom-made metallic tray was fabricated on the acrylic jaw replica to make polyvinyl siloxane impression matrix. Bis-acrylic composite resin provisional crowns were made using polyvinyl siloxane impression matrix. Provisional crowns were polymerized at room temperature (Group I direct technique, on dental stone cast; Group I indirect technique crowns) and at different water temperatures (Group II direct technique crowns). The vertical marginal gap between all the provisional crown margins and the finish line of brass dies was measured using a Research Stereomicroscope System. Results: The results were statistically analyzed using one-way analysis of variance (ANOVA) test and Newman–Keul's test. The results showed that crowns polymerized in 20°C and 30°C water had marginal gap approximately three times smaller than those polymerized in 30°C air, due to the reduced polymerization shrinkage. Conclusion: This study shows that crowns polymerized in 20°C and 30°C water had mean vertical marginal gap approximately three times smaller than those polymerized in 30°C air. It was approximately closer to that of crowns fabricated by indirect technique. Warmer water also supposedly hastens polymerization. PMID:23066294

  8. Coronal leakage of provisional restorative materials used in endodontics with and without intracanal medication after exposure to human saliva

    Directory of Open Access Journals (Sweden)

    P Udayakumar

    2016-01-01

    Full Text Available Aim: To determine the coronal leakage of various provisional restorations with and without intracanal medication over time after being exposed to human saliva. Materials and Methods: This study investigated Coltosol F, Cavit, Ketac Molar, and IRM as provisional restorative material. Calcium hydroxide and chlorhexidine were used as an intracanal medicament. Ninety-eight single rooted teeth were randomly selected and then mounted in an apparatus that isolated the crown portion of the tooth. Provisional restorative materials were placed in the access cavity following manufacturer guidelines after placement of intracanal medicament. Human saliva and brain heart infusion broth in 3:1 ratio were applied to the samples, incubated at 37°C, and results were tabulated over the course of 4 weeks by the appearance of turbidity in the lower part of the apparatus. Statistical Analysis: The data were statistically analyzed using proportional Z-test. The level of significance was set at 0.05. Results: Coltosol F and Cavit could significantly prevent the bacterial leakage up to a period of 7 days with a P value of 0.01 and 0.005, respectively. Bacterial recontamination was relatively less in the samples treated with intracanal medicaments up to 14 days. After 14 days, however, all materials leaked in over half of the samples. Conclusion: No provisional restorative material can be considered superior in providing a reliable seal after 14 days. Inter-appointments schedule should not extend beyond 2 weeks and after endodontic therapy final restoration should be completed within 1 week.

  9. The Effect of Different Fiber Concentrations on the Surface Roughness of Provisional Crown and Fixed Partial Denture Resin

    OpenAIRE

    Zortuk, Mustafa; K?l?c, Kerem; Uzun, Gulay; Ozturk, Ahmet; Kesim, Bulent

    2008-01-01

    Objectives The aim of this study was to investigate surface roughness in provisional crown acrylics, after polishing, reinforced with different concentrations of glass fibers. Methods A total of 48 disk-shaped specimens were prepared using autopolymerizing acrylic resin. These specimens were divided into four groups according to the level of glass fiber added: Group A (no fiber), Group B (0.5%), Group C (1%) and Group D (2%). After polishing the specimens, an average surface roughness (Ra) va...

  10. Randomized comparison between provisional and routine kissing-balloon technique after main vessel crossover stenting for coronary bifurcation lesions.

    Science.gov (United States)

    Yamawaki, Masahiro; Fujita, Masaki; Sasaki, Shinya; Tsurugida, Masanori; Nanasato, Mamoru; Araki, Motoharu; Hirano, Keisuke; Ito, Yoshiaki; Tsukahara, Reiko; Muramatsu, Toshiya

    2017-04-11

    We compared the myocardial ischemic burden of provisional and routine final kissing-balloon inflation (FKI) with the 1-stent strategy using a second-generation drug-eluting stent for coronary bifurcation lesions (CBL). There are no established guidelines for side branch (SB) intervention after main vessel stenting. In total, 113 CBL patients were randomized to receive different SB intervention strategies: provisional-FKI group (n = 57; FKI only when SB flow was TIMI stress myocardial perfusion scintigraphy with (99m)Tc was performed after 8 months. The regional summed-difference score (r-SDS) was calculated according to the coronary territory. The primary endpoint included target vessel ischemia (TVI; r-SDS ≥ 2) at 8 months, whereas the clinical primary endpoint was major adverse cardiovascular events (MACE) at 3 years. The percent (%) myocardial ischemia (100 × SDS/68) was also calculated. At 8 months, TVI was identified in 11 and 4% in the provisional-FKI and routine-FKI groups, respectively (p = 0.226). SB-binary restenosis (48 vs. 4%, p 10% myocardial ischemia) was not observed in the target vessel in either group. Long-term cumulative MACE were similar between the groups (9 vs. 14%; p = 0.358). Provisional-FKI according to TIMI-SB flow grade led to similar and acceptable myocardial ischemia, in comparison with routine-FKI, which may contribute to the identical long-term follow-up.

  11. Effect of water temperature on the fit of provisional crown margins during polymerization: An in vitro study

    Directory of Open Access Journals (Sweden)

    Vivekanandan Ramkumar

    2012-01-01

    Full Text Available Aim: To evaluate the effect of water temperature on the marginal fit of bis-acrylic composite provisional crown during resin polymerization. Materials and Methods: Precisely machined 10 brass master dies were designed to simulate molar teeth. Five brass dies were selected and precisely machined to simulate all ceramic crown preparation. An acrylic jaw replica was made in which brass dies were arranged equidistant from each other. A custom-made metallic tray was fabricated on the acrylic jaw replica to make polyvinyl siloxane impression matrix. Bis-acrylic composite resin provisional crowns were made using polyvinyl siloxane impression matrix. Provisional crowns were polymerized at room temperature (Group I direct technique, on dental stone cast; Group I indirect technique crowns and at different water temperatures (Group II direct technique crowns. The vertical marginal gap between all the provisional crown margins and the finish line of brass dies was measured using a Research Stereomicroscope System. Results: The results were statistically analyzed using one-way analysis of variance (ANOVA test and Newman-Keul′s test. The results showed that crowns polymerized in 20°C and 30°C water had marginal gap approximately three times smaller than those polymerized in 30°C air, due to the reduced polymerization shrinkage. Conclusion: This study shows that crowns polymerized in 20°C and 30°C water had mean vertical marginal gap approximately three times smaller than those polymerized in 30°C air. It was approximately closer to that of crowns fabricated by indirect technique. Warmer water also supposedly hastens polymerization.

  12. Uniqueness of thermodynamic projector and kinetic basis of molecular individualism

    Science.gov (United States)

    Gorban, Alexander N.; Karlin, Iliya V.

    2004-05-01

    Three results are presented: First, we solve the problem of persistence of dissipation for reduction of kinetic models. Kinetic equations with thermodynamic Lyapunov functions are studied. Uniqueness of the thermodynamic projector is proven: There exists only one projector which transforms any vector field equipped with the given Lyapunov function into a vector field with the same Lyapunov function for a given anzatz manifold which is not tangent to the Lyapunov function levels. Second, we use the thermodynamic projector for developing the short memory approximation and coarse-graining for general nonlinear dynamic systems. We prove that in this approximation the entropy production increases. ( The theorem about entropy overproduction.) In example, we apply the thermodynamic projector to derive the equations of reduced kinetics for the Fokker-Planck equation. A new class of closures is developed, the kinetic multipeak polyhedra. Distributions of this type are expected in kinetic models with multidimensional instability as universally as the Gaussian distribution appears for stable systems. The number of possible relatively stable states of a nonequilibrium system grows as 2 m, and the number of macroscopic parameters is in order mn, where n is the dimension of configuration space, and m is the number of independent unstable directions in this space. The elaborated class of closures and equations pretends to describe the effects of “molecular individualism”. This is the third result.

  13. Provisional Tic Disorder: What to tell parents when their child first starts ticcing

    Science.gov (United States)

    Black, Kevin J; Black, Elizabeth Rose; Greene, Deanna J.; Schlaggar, Bradley L.

    2016-01-01

    The child with recent onset of tics is a common patient in a pediatrics or child neurology practice. If the child’s first tic was less than a year in the past, the diagnosis is usually Provisional Tic Disorder (PTD). Published reviews by experts reveal substantial consensus on prognosis in this situation: the tics will almost always disappear in a few months, having remained mild while they lasted. Surprisingly, however, the sparse existing data may not support these opinions. PTD may have just as much importance for science as for clinical care. It provides an opportunity to prospectively observe the spontaneous remission of tics. Such prospective studies may aid identification of genes or biomarkers specifically associated with remission rather than onset of tics. A better understanding of tic remission may also suggest novel treatment strategies for Tourette syndrome, or may lead to secondary prevention of tic disorders. This review summarizes the limited existing data on the epidemiology, phenomenology, and outcome of PTD, highlights areas in which prospective study is sorely needed, and proposes that tic disorders may completely remit much less often than is generally believed. PMID:27158458

  14. Soft Tissue Augmentation Techniques in Implants Placed and Provisionalized Immediately: A Systematic Review

    Directory of Open Access Journals (Sweden)

    Rosa Rojo

    2016-01-01

    Full Text Available The aim of this study was to evaluate the effectiveness of techniques for soft tissue augmentation in the placement of immediate implants with and without provisionalization and to assess the quality of the reports in the literature. Randomized clinical trials, prospective clinical trials, and case series were included in this review. Clinical questions were formulated and organised according to the PICOS strategy. An electronic search was performed in PubMed, Cochrane Central Register of Controlled Trials, Scopus, and ISI Web up until June 2016. Interexaminer agreement on eligibility (k=0.842; p=0.103 and quality (k=0.933; p<0.001 was high. Methodological approaches were assessed using criteria based on design related forms designed by the Dutch Cochrane Collaboration. Finally, 14 papers were identified. In two studies, the implant survival was 90%; for the rest of the studies it was 100%. All studies reported favourable aesthetic, biological, and radiographic outcomes. Surgical and biomechanical complications of this technique were not relevant. This technique effectively compensates for the expected loss of volume of the oral soft tissues and maintains high success rates with good aesthetic results over time.

  15. Provisional Matrix Deposition in Hemostasis and Venous Insufficiency: Tissue Preconditioning for Nonhealing Venous Ulcers

    Science.gov (United States)

    Parker, Tony J.; Broadbent, James A.; McGovern, Jacqui A.; Broszczak, Daniel A.; Parker, Christina N.; Upton, Zee

    2015-01-01

    Significance: Chronic wounds represent a major burden on global healthcare systems and reduce the quality of life of those affected. Significant advances have been made in our understanding of the biochemistry of wound healing progression. However, knowledge regarding the specific molecular processes influencing chronic wound formation and persistence remains limited. Recent Advances: Generally, healing of acute wounds begins with hemostasis and the deposition of a plasma-derived provisional matrix into the wound. The deposition of plasma matrix proteins is known to occur around the microvasculature of the lower limb as a result of venous insufficiency. This appears to alter limb cutaneous tissue physiology and consequently drives the tissue into a ‘preconditioned’ state that negatively influences the response to wounding. Critical Issues: Processes, such as oxygen and nutrient suppression, edema, inflammatory cell trapping/extravasation, diffuse inflammation, and tissue necrosis are thought to contribute to the advent of a chronic wound. Healing of the wound then becomes difficult in the context of an internally injured limb. Thus, interventions and therapies for promoting healing of the limb is a growing area of interest. For venous ulcers, treatment using compression bandaging encourages venous return and improves healing processes within the limb, critically however, once treatment concludes ulcers often reoccur. Future Directions: Improved understanding of the composition and role of pericapillary matrix deposits in facilitating internal limb injury and subsequent development of chronic wounds will be critical for informing and enhancing current best practice therapies and preventative action in the wound care field. PMID:25785239

  16. Canadian Federalism in Design and Practice: The Mechanics of a Permanently Provisional Constitution

    Directory of Open Access Journals (Sweden)

    Gardner James A.

    2017-12-01

    Full Text Available This paper examines the interaction between constitutional design and practice through a case study of Canadian federalism. Focusing on the federal architecture of the Canadian Constitution, the paper examines how subnational units in Canada actually compete with the central government, emphasizing the concrete strategies and tactics they most commonly employ to get their way in confrontations with central authority. The evidence affirms that constitutional design and structure make an important difference in the tactics and tools available to subnational units in a federal system, but that design is not fully constraining: there is considerable evidence of extraconstitutional innovation and improvisation by governments. Furthermore, changes in practice initiated by Canadian subnational actors have produced changes in the allocation of national and subnational authority that are plausibly characterized as constitutional in magnitude. The paper concludes that the design of the Canadian federal system may inadvertently undermine its capacity to stabilize itself at any particular point of constitutional evolution, making it ‘permanently provisional.’

  17. Soft Tissue Augmentation Techniques in Implants Placed and Provisionalized Immediately: A Systematic Review.

    Science.gov (United States)

    Rojo, Rosa; Prados-Frutos, Juan Carlos; Manchón, Ángel; Rodríguez-Molinero, Jesús; Sammartino, Gilberto; Calvo Guirado, José Luis; Gómez-de Diego, Rafael

    2016-01-01

    The aim of this study was to evaluate the effectiveness of techniques for soft tissue augmentation in the placement of immediate implants with and without provisionalization and to assess the quality of the reports in the literature. Randomized clinical trials, prospective clinical trials, and case series were included in this review. Clinical questions were formulated and organised according to the PICOS strategy. An electronic search was performed in PubMed, Cochrane Central Register of Controlled Trials, Scopus, and ISI Web up until June 2016. Interexaminer agreement on eligibility (k = 0.842; p = 0.103) and quality (k = 0.933; p < 0.001) was high. Methodological approaches were assessed using criteria based on design related forms designed by the Dutch Cochrane Collaboration. Finally, 14 papers were identified. In two studies, the implant survival was 90%; for the rest of the studies it was 100%. All studies reported favourable aesthetic, biological, and radiographic outcomes. Surgical and biomechanical complications of this technique were not relevant. This technique effectively compensates for the expected loss of volume of the oral soft tissues and maintains high success rates with good aesthetic results over time.

  18. ¿Cuánto cuesta el rescate bancario?: una estimación provisional

    Directory of Open Access Journals (Sweden)

    José Francisco Bellod Redondo

    2013-01-01

    Full Text Available en este trabajo presentamos una estimación provisional del importe de los recursos movilizados por las Administraciones Públicas en favor de los bancos españoles. Como el proceso de rescate bancario aún no ha finalizado y, como ciertos costes han de tener lugar en el futuro, la cuantificación es necesariamente incompleta. Según nuestras estimaciones los recursos inyectados ascienden a día de hoy a más de 126.000 millones de euros (11´9% del PIB, de los cuales más de 41.000 millones son irrecuperables. La venta de bancos a precios simbólicos ha sido una operación muy gravosa por la cual se han perdido 13.548 millones de euros. Aparte habría que computar los recursos procedentes del Banco Central Europeo (BCE, más de 340.000 millones de euros.

  19. Work and organisation in wood fuel systems. Provisional results from a pilot project

    Energy Technology Data Exchange (ETDEWEB)

    Ager, B. [Swedish Univ. of Agricultural Sciences, Dept. of Operational Efficiency, Garpenberg (Sweden); Soederqvist, A. [WE-Consulting AB, Tyresoe (Sweden)

    1996-12-31

    The use of wood fuels in Sweden has increased dramatically over the last few years. So far wood chips from tops and limbs and waste from the lumber/wood working industry have been the primary fuel sources. However, upgraded wood fuels, mainly in the shape of pellets, are rapidly gaining ground and used wood and short rotation forests are other sources under expansion. In the modern wood fuel sector new technology and production systems are being tested and introduced and new organisational structures and enterprises are developing. But rather few studies have been carried out concerning the conditions for the workers engaged in the production systems. An area which has attracted several studies is health hazards caused by various kinds of air pollutants, such as dust and moulds, but in most other areas knowledge is rather scarce. After a minor introductory study a comprehensive pilot project was formulated. The project is titled `Work and organisation in wood fuel systems` and will run from July 1996 to March 1998. The main objective of this project is to investigate working environment and work organisation in wood fuel systems in order to identify problems and ways of achieving improvement and development. This paper will discuss provisional results from studies of three selected production systems, which are especially common or expanding - harvest and transport of logging residues, production of wood pellets, and heating plants. (au)

  20. Thermodynamics of Van der Waals Fluids with quantum statistics

    CERN Document Server

    Redlich, Krzysztof

    2016-01-01

    We consider thermodynamics of the van der Waals fluid of quantum systems. We derive general relations of thermodynamic functions and parameters of any ideal gas and the corresponding van der Waals fluid. This provides unambiguous generalization of the classical van der Waals theory to quantum statistical systems. As an example, we apply the van der Waals fluid with fermi statistics to characterize the liquid-gas critical point in nuclear matter. We also introduce the Bose-Einstein condensation in the relativistic van der Waals boson gas, and argue, that it exhibits two-phase structure separated in space.

  1. Black hole entropy and the zeroth law of thermodynamics

    Science.gov (United States)

    Czinner, Viktor G.

    2015-06-01

    By mapping the nonadditive entropy composition law of the Bekenstein-Hawking formula to an additive one via the so-called "formal logarithm" operation, a new approach to the black hole entropy problem is considered. The new temperature function satisfies the zeroth law of thermodynamics, and turns out to be independent of the mass-energy parameter of the black hole in the case of the Schwarzschild solution. It is shown that pure isolated black holes are thermodynamically stable against spherically symmetric perturbations within this approach.

  2. Thermodynamic and themoeconomic optimization of isothermal endoreversible chemical engine models

    Science.gov (United States)

    Ocampo-García, A.; Barranco-Jiménez, M. A.; Angulo-Brown, F.

    2017-12-01

    A branch of finite-time thermodynamics (FTT) is the thermoeconomical analysis of simplified power plant models. The most studied models are those of the Curzon-Ahlborn (CA) and Novikov-Chambadal types. In the decade of 90's of the past century, the FTT analysis of thermal engines was extended to chemical engines. In the present paper we made a thermoeconomical analysis of heat engines and chemical engines of the CA and Novikov types. This study is carried out for isothermal endoreversible chemical engine models with a linear mass transfer law and under three different modes of thermodynamic performance (maximum power, maximum ecological function and maximum efficient power).

  3. Thermodynamics and kinetics of glyphosate adsorption on resin D301

    Directory of Open Access Journals (Sweden)

    Fei-xiong Chen

    2016-11-01

    Full Text Available The adsorption isotherms, kinetics, and thermodynamics are investigated in batch experiments. The adsorption isotherms and kinetics in the range of 303.15–318.15 K are determined. Langmuir, Freundlich, and Temkin isotherms are employed to describe the adsorption process, indicating that the Langmuir isotherm fits the data better. By thermodynamic functions, ΔHθ, ΔGθ and ΔSθ are calculated. The kinetics of the adsorption follows a pseudo-second order model. The apparent activation energy is calculated to be 83.11 kJ mol−1 by Arrhenius equation.

  4. Conformational thermodynamics guided structural reconstruction of biomolecular fragments.

    Science.gov (United States)

    Sikdar, Samapan; Chakrabarti, J; Ghosh, Mahua

    2016-02-01

    Computational prediction of structure for macromolecular fragments is a formidable challenge. Here we show that the differences in conformational thermodynamics, computed using the equilibrium distribution of dihedral angles from molecular dynamics simulation, can identify the better model for the missing residues in the metal ion free (apo) skeletal muscle Troponin C (TnC). We use the model to understand Troponin I interaction with calcium (Ca(2+)) ion bound TnC. Our method to compare conformational thermodynamics between different models can be easily generalized to any macromolecule to understand the structure and function even if experimental structures are not resolved.

  5. Chemical Thermodynamics and Information Theory with Applications

    CERN Document Server

    Graham, Daniel J

    2011-01-01

    Thermodynamics and information touch theory every facet of chemistry. However, the physical chemistry curriculum digested by students worldwide is still heavily skewed toward heat/work principles established more than a century ago. Rectifying this situation, Chemical Thermodynamics and Information Theory with Applications explores applications drawn from the intersection of thermodynamics and information theory--two mature and far-reaching fields. In an approach that intertwines information science and chemistry, this book covers: The informational aspects of thermodynamic state equations The

  6. Thermodynamics of statistical inference by cells.

    Science.gov (United States)

    Lang, Alex H; Fisher, Charles K; Mora, Thierry; Mehta, Pankaj

    2014-10-03

    The deep connection between thermodynamics, computation, and information is now well established both theoretically and experimentally. Here, we extend these ideas to show that thermodynamics also places fundamental constraints on statistical estimation and learning. To do so, we investigate the constraints placed by (nonequilibrium) thermodynamics on the ability of biochemical signaling networks to estimate the concentration of an external signal. We show that accuracy is limited by energy consumption, suggesting that there are fundamental thermodynamic constraints on statistical inference.

  7. Redesign of a fixture mount to be used as an impression coping and a provisional abutment as well

    Directory of Open Access Journals (Sweden)

    Glenn Hsuan-Chen Chang

    2011-01-01

    Full Text Available Purpose: An integrated fixture mount/impression coping/ temporary abutment can provide many advantages for immediate loading of dental implants, such as simpler procedure, less chair time, cost reduction, and comfort for the patients. Materials and Methods: A newly designed dental implant fixture mount (DIFMA can be used as an impression coping for taking an immediate impression. An immediate load provisional prosthesis can then be fabricated shortly after implant placement to immediately load the implants. This fixture mount can also serve as a temporary abutment for immediate chair-side fabrication of provisional prosthesis. Two clinical cases are presented. Results: A clinical case utilizing the fixture mount abutment (DIFMA/implant assembly is presented. The precision of fitting between the impression copings and implants is secured with this system. The chair time for taking an immediate impression is greatly reduced. Less cost for the restoration is provided and patient comfort is delivered. Conclusions: More patient satisfaction can be conferred by employing the fixture mount in the process of immediate impression taking and as an immediate provisional abutment.

  8. Effect of dentin adhesives used as sealers and provisional cementation on bond strength of a resin cement to dentin.

    Science.gov (United States)

    Chieffi, Nicoletta; Sadek, Fernanda; Monticelli, Francesca; Goracci, Cecilia; Grandini, Simone; Davidson, Carel; Tay, Franklin R; Ferrari, Marco

    2006-04-01

    To evaluate the effects of dentin adhesives employed as resin sealers and provisional cementation on the bond strengths of a resin cement to dentin. A two-step etch-and-rinse adhesive (Excite DSC--Group 1) and two-step self-etch adhesive (AdheSE--Group 2) were applied to exposed dentin surfaces prepared from human molars (N=4). Water was used instead of a resin sealer in control Groups 3 and 4. A eugenol-free provisional cement (except for Group 4) was applied to the treated surfaces. After storing in distilled water for 1 week, the provisional cement was removed and cylindrical composite blocks were luted with a resin cement (Variolink II). 0.9 x 0.9 mm sticks were produced from these luted specimens for microtensile bond testing and SEM examination. One-way ANOVA revealed that neither the resin sealer nor the temporary eugenol-free cement had a negative effect on the final bond strength (P> 0.05). Mixed failures were predominantly identified from SEM.

  9. Immediate implant placement and provisionalization with and without a connective tissue graft: an analysis of facial gingival tissue thickness.

    Science.gov (United States)

    Rungcharassaeng, Kitichai; Kan, Joseph Y K; Yoshino, Shuji; Morimoto, Taichiro; Zimmerman, Grenith

    2012-12-01

    Facial gingival tissue thickness (FGTT) is important for an esthetically pleasing anterior restoration since it determines the soft tissue's ability to conceal the underlying restorative material. The purpose of this study was to investigate the change in FGTT after immediate implant placement and provisionalization with and without a connective tissue graft. Patients with a failing maxillary anterior tooth planned for immediate implant placement and provisionalization with (CT group) or without (NCT group) a subepithelial connective tissue graft were included in this study. After tooth extraction, direct measurement of the FGTT was performed; subsequent measurements were performed at the time of definitive prosthesis placement. Data were analyzed using independent and paired t tests at a significance level of α = .05. There was no statistically significant difference in the mean FGTT at tooth extraction between the CT and NCT groups. At prosthesis delivery, the mean FGTT for the CT group was significantly greater than that of the NCT group. The mean FGTT of both groups at prosthesis delivery was significantly higher than that at tooth extraction. The mean change in FGTT in the CT group was also significantly greater than that in the NCT group. Immediate implant placement and provisionalization in conjunction with a connective tissue graft is more likely to result in sufficient peri-implant tissue thickness to conceal underlying implant restorative materials than when performed without a connective tissue graft.

  10. Some Trends in Quantum Thermodynamics

    Directory of Open Access Journals (Sweden)

    Michael R. von Spakovsky

    2014-06-01

    Full Text Available Traditional answers to what the 2nd Law is are well known. Some are based on the microstate of a system wandering rapidly through all accessible phase space, while others are based on the idea of a system occupying an initial multitude of states due to the inevitable imperfections of measurements that then effectively, in a coarse grained manner, grow in time (mixing. What has emerged are two somewhat less traditional approaches from which it is said that the 2nd Law emerges, namely, that of the theory of quantum open systems and that of the theory of typicality. These are the two principal approaches, which form the basis of what today has come to be called quantum thermodynamics. However, their dynamics remains strictly linear and unitary, and, as a number of recent publications have emphasized, “testing the unitary propagation of pure states alone cannot rule out a nonlinear propagation of mixtures”. Thus, a non-traditional approach to capturing such a propagation would be one which complements the postulates of QM by the 2nd Law of thermodynamics, resulting in a possibly meaningful, nonlinear dynamics. An unorthodox approach, which does just that, is intrinsic quantum thermodynamics and its mathematical framework, steepest-entropy-ascent quantum thermodynamics. The latter has evolved into an effective tool for modeling the dynamics of reactive and non-reactive systems at atomistic scales. It is the usefulness of this framework in the context of quantum thermodynamics as well as the theory of typicality which are discussed here in some detail. A brief discussion of some other trends such as those related to work, work extraction, and fluctuation theorems is also presented.

  11. Ab initio thermodynamic model for magnesium carbonates and hydrates.

    Science.gov (United States)

    Chaka, Anne M; Felmy, Andrew R

    2014-09-04

    An ab initio thermodynamic framework for predicting properties of hydrated magnesium carbonate minerals has been developed using density-functional theory linked to macroscopic thermodynamics through the experimental chemical potentials for MgO, water, and CO2. Including semiempirical dispersion via the Grimme method and small corrections to the generalized gradient approximation of Perdew, Burke, and Ernzerhof for the heat of formation yields a model with quantitative agreement for the benchmark minerals brucite, magnesite, nesquehonite, and hydromagnesite. The model shows how small differences in experimental conditions determine whether nesquehonite, hydromagnesite, or magnesite is the result of laboratory synthesis from carbonation of brucite, and what transformations are expected to occur on geological time scales. Because of the reliance on parameter-free first-principles methods, the model is reliably extensible to experimental conditions not readily accessible to experiment and to any mineral composition for which the structure is known or can be hypothesized, including structures containing defects, substitutions, or transitional structures during solid state transformations induced by temperature changes or processes such as water, CO2, or O2 diffusion. Demonstrated applications of the ab initio thermodynamic framework include an independent means to evaluate differences in thermodynamic data for lansfordite, predicting the properties of Mg analogues of Ca-based hydrated carbonates monohydrocalcite and ikaite, which have not been observed in nature, and an estimation of the thermodynamics of barringtonite from the stoichiometry and a single experimental observation.

  12. Thermodynamic and kinetic analysis of heterogeneous photocatalysis for semiconductor systems.

    Science.gov (United States)

    Liu, Baoshun; Zhao, Xiujian; Terashima, Chiaki; Fujishima, Akira; Nakata, Kazuya

    2014-05-21

    Since the report of the Honda-Fujishima effect, heterogeneous photocatalysis has attracted much attention around the world because of its potential energy and environmental applications. Although great progresses have been made in recent years, most were focused on preparing highly-active photocatalysts and investigating visible light utilization. In fact, we are still unclear on the thermodynamic and kinetic nature of photocatalysis to date, which sometimes leads to misunderstandings for experimental results. It is timely to give a review and discussion on the thermodynamics and kinetics of photocatalysis, so as to direct future researches. However, there is an absence of a detailed review on this topic until now. In this article, we tried to review and discuss the thermodynamics and kinetics of photocatalysis. We explained the thermodynamic driving force of photocatalysis, and distinguished the functions of light and heat in photocatalysis. The Langmuir-Hinshelwood kinetic model, the ˙OH oxidation mechanism, and the direct-indirect (D-I) kinetic model were reviewed and compared. Some applications of the D-I model to study photocatalytic kinetics were also discussed. The electron transport mode and its importance in photocatalysis were investigated. Finally, the intrinsic relation between the kinetics and the thermodynamics of photocatalytic reactions was discussed.

  13. Thermodynamic magnon recoil for domain wall motion

    NARCIS (Netherlands)

    Yan, P.; Cao, Y.; Sinova, J.

    2015-01-01

    We predict a thermodynamic magnon recoil effect for domain wall motions in the presence of temperature gradients. All current thermodynamic theories assert that a magnetic domain wall must move toward the hotter side, based on equilibrium thermodynamic arguments. Microscopic calculations, on the

  14. Advanced adsorption cooling cum desalination cycle: A thermodynamic framework

    KAUST Repository

    Chakraborty, Anutosh

    2011-01-01

    We have developed a thermodynamic framework to calculate adsorption cooling cum desalination cycle performances as a function of pore widths and pore volumes of highly porous adsorbents, which are formulated from the rigor of thermodynamic property surfaces of adsorbent-adsorbate system and the adsorption interaction potential between them. Employing the proposed formulations, the coefficient of performance (COP) and overall performance ratio (OPR) of adsorption cycle are computed for various pore widths of solid adsorbents. These results are compared with experimental data for verifying the proposed thermodynamic formulations. It is found from the present analysis that the COP and OPR of adsorption cooling cum desalination cycle is influenced by (i) the physical characteristics of adsorbents, (ii) characteristics energy and (iii) the surface-structural heterogeneity factor of adsorbent-water system. The present study confirms that there exists a special type of adsorbents having optimal physical characteristics that allows us to obtain the best performance.

  15. Comparing contribution of flexural and planar modes to thermodynamic properties

    Science.gov (United States)

    Mann, Sarita; Rani, Pooja; Jindal, V. K.

    2017-05-01

    Graphene, the most studied and explored 2D structure has unusual thermal properties such as negative thermal expansion, high thermal conductivity etc. We have already studied the thermal expansion behavior and various thermodynamic properties of pure graphene like heat capacity, entropy and free energy. The results of thermal expansion and various thermodynamic properties match well with available theoretical studies. For a deeper understanding of these properties, we analyzed the contribution of each phonon branch towards the total value of the individual property. To compute these properties, the dynamical matrix was calculated using VASP code where the density functional perturbation theory (DFPT) is employed under quasi-harmonic approximation in interface with phonopy code. It is noticed that transverse mode has major contribution to negative thermal expansion and all branches have almost same contribution towards the various thermodynamic properties with the contribution of ZA mode being the highest.

  16. The thermodynamic natural path in chemical reaction kinetics

    Directory of Open Access Journals (Sweden)

    Moishe garfinkle

    2000-01-01

    Full Text Available The Natural Path approach to chemical reaction kinetics was developed to bridge the considerable gap between the Mass Action mechanistic approach and the non-mechanistic irreversible thermodynamic approach. The Natural Path approach can correlate empirical kinetic data with a high degree precision, as least equal to that achievable by the Mass-Action rate equations, but without recourse mechanistic considerations. The reaction velocities arising from the particular rate equation chosen by kineticists to best represent the kinetic behavior of a chemical reaction are the natural outcome of the Natural Path approach. Moreover, by virtue of its thermodynamic roots, equilibrium thermodynamic functions can be extracted from reaction kinetic data with considerable accuracy. These results support the intrinsic validity of the Natural Path approach.

  17. Thermodynamic phase transition of a black hole in rainbow gravity

    Science.gov (United States)

    Feng, Zhong-Wen; Yang, Shu-Zheng

    2017-09-01

    In this letter, using the rainbow functions that were proposed by Magueijo and Smolin, we investigate the thermodynamics and the phase transition of rainbow Schwarzschild black hole. First, we calculate the rainbow gravity corrected Hawking temperature. From this modification, we then derive the local temperature, free energy, and other thermodynamic quantities in an isothermal cavity. Finally, we analyze the critical behavior, thermodynamic stability, and phase transition of the rainbow Schwarzschild black hole. The results show that the rainbow gravity can stop the Hawking radiation in the final stages of black holes' evolution and lead to the remnants of black holes. Furthermore, one can observe that the rainbow Schwarzschild black hole has one first-order phase transition, two second-order phase transitions, and three Hawking-Page-type phase transitions in the framework of rainbow gravity theory.

  18. Thermodynamic phase transition of a black hole in rainbow gravity

    Directory of Open Access Journals (Sweden)

    Zhong-Wen Feng

    2017-09-01

    Full Text Available In this letter, using the rainbow functions that were proposed by Magueijo and Smolin, we investigate the thermodynamics and the phase transition of rainbow Schwarzschild black hole. First, we calculate the rainbow gravity corrected Hawking temperature. From this modification, we then derive the local temperature, free energy, and other thermodynamic quantities in an isothermal cavity. Finally, we analyze the critical behavior, thermodynamic stability, and phase transition of the rainbow Schwarzschild black hole. The results show that the rainbow gravity can stop the Hawking radiation in the final stages of black holes' evolution and lead to the remnants of black holes. Furthermore, one can observe that the rainbow Schwarzschild black hole has one first-order phase transition, two second-order phase transitions, and three Hawking–Page-type phase transitions in the framework of rainbow gravity theory.

  19. Thermodynamics of the consolidation of nanoparticles and a macrowparticle

    Directory of Open Access Journals (Sweden)

    Lisovsky A.F.

    2010-01-01

    Full Text Available The thermodynamic study of the particle consolidation process in a system consisting of nanoparticles, inclusions of macroparticles, and mobile phase (gas, vapor, liquid has been conducted. The thermodynamic functions describing this process have been derived. The conditions have been established, under which the process of consolidation proceeds to the end; the conditions, under which the process does not take place in terms of thermodynamics; and the conditions, under which only certain phases consolidate. It has been shown that in this system there are diffusion flows of the substance from nanoparticles to the macrophase. The conditions have been defined, under which a nanoparticle or a group of nanoparticles can be in an equilibrium state and maintain the size and shape arbitrarily long.

  20. Thermodynamic prediction of glass formation tendency, cluster-in-jellium model for metallic glasses, ab initio tight-binding calculations, and new density functional theory development for systems with strong electron correlation

    Energy Technology Data Exchange (ETDEWEB)

    Yao, Yongxin [Iowa State Univ., Ames, IA (United States)

    2009-01-01

    Solidification of liquid is a very rich and complicated field, although there is always a famous homogeneous nucleation theory in a standard physics or materials science text book. Depending on the material and processing condition, liquid may solidify to single crystalline, polycrystalline with different texture, quasi-crystalline, amorphous solid or glass (Glass is a kind of amorphous solid in general, which has short-range and medium-range order). Traditional oxide glass may easily be formed since the covalent directional bonded network is apt to be disturbed. In other words, the energy landcape of the oxide glass is so complicated that system need extremely long time to explore the whole configuration space. On the other hand, metallic liquid usually crystalize upon cooling because of the metallic bonding nature. However, Klement et.al., (1960) reported that Au-Si liquid underwent an amorphous or “glassy” phase transformation with rapid quenching. In recent two decades, bulk metallic glasses have also been found in several multicomponent alloys[Inoue et al., (2002)]. Both thermodynamic factors (e.g., free energy of various competitive phase, interfacial free energy, free energy of local clusters, etc.) and kinetic factors (e.g., long range mass transport, local atomic position rearrangement, etc.) play important roles in the metallic glass formation process. Metallic glass is fundamentally different from nanocrystalline alloys. Metallic glasses have to undergo a nucleation process upon heating in order to crystallize. Thus the short-range and medium-range order of metallic glasses have to be completely different from crystal. Hence a method to calculate the energetics of different local clusters in the undercooled liquid or glasses become important to set up a statistic model to describe metalllic glass formation. Scattering techniques like x-ray and neutron have widely been used to study the structues of metallic glasses. Meanwhile, computer simulation

  1. Thermodynamic Fluid Equations-of-State

    Directory of Open Access Journals (Sweden)

    Leslie V. Woodcock

    2018-01-01

    Full Text Available As experimental measurements of thermodynamic properties have improved in accuracy, to five or six figures, over the decades, cubic equations that are widely used for modern thermodynamic fluid property data banks require ever-increasing numbers of terms with more fitted parameters. Functional forms with continuity for Gibbs density surface ρ(p,T which accommodate a critical-point singularity are fundamentally inappropriate in the vicinity of the critical temperature (Tc and pressure (pc and in the supercritical density mid-range between gas- and liquid-like states. A mesophase, confined within percolation transition loci that bound the gas- and liquid-state by third-order discontinuities in derivatives of the Gibbs energy, has been identified. There is no critical-point singularity at Tc on Gibbs density surface and no continuity of gas and liquid. When appropriate functional forms are used for each state separately, we find that the mesophase pressure functions are linear. The negative and positive deviations, for both gas and liquid states, on either side of the mesophase, are accurately represented by three or four-term virial expansions. All gaseous states require only known virial coefficients, and physical constants belonging to the fluid, i.e., Boyle temperature (TB, critical temperature (Tc, critical pressure (pc and coexisting densities of gas (ρcG and liquid (ρcL along the critical isotherm. A notable finding for simple fluids is that for all gaseous states below TB, the contribution of the fourth virial term is negligible within experimental uncertainty. Use may be made of a symmetry between gas and liquid states in the state function rigidity (dp/dρT to specify lower-order liquid-state coefficients. Preliminary results for selected isotherms and isochores are presented for the exemplary fluids, CO2, argon, water and SF6, with focus on the supercritical mesophase and critical region.

  2. Bioengineering Thermodynamics: An Engineering Science for Thermodynamics of Biosystems

    OpenAIRE

    Lucia, Umberto

    2015-01-01

    Cells are open complex thermodynamic systems. Energy transformations, thermo-electro-chemical processes and transports occur across the cells membranes. Different thermo-electro-biochemical behaviours occur between health and disease states. Moreover, living systems waste heat, the result of the internal irreversibility. This heat is dissipated into the environment. But, this wasted heat represent a sort of information, which outflows from the cell toward its environment, completely accessibl...

  3. THERMODYNAMICS OF ETHANOLAMMONIUM CATIONES DISSOCIATION IN AQUEOUS SOLUTIONS

    Directory of Open Access Journals (Sweden)

    R. E. Khoma

    2017-03-01

    Full Text Available The literature data on the thermodynamics of ethanolamines onium cations dissociation have been systematized and generalized. The correlation between these cations dissociation thermodynamic functions (DH and DS and physicochemical properties (Tmp., Tbp, Pp, lgPow et al. has been revealed. There was a correlation between lipophilicity determined experimentally and calculated by QSAR. For monoethanolammonium, diethanolammonium, and their N-methyl and N-ethyl derivatives it was found dissociation thermodynamic functions to depend on bases lgPow. Acid-base dissociation of TRIS and triethanolamine onium cations does not correspond to said relationship because TRIS (primary amine, TEA (tertiary amine act differently on aqueous solutions of SO2. TEA, unlike MEA, DEA and MMEA, has a salting out effect towards sulfur dioxide because of competing hydration that promotes sulfite «onium» salts hydrolysis. TRIS promotes S(IV → S(VI sulphooxidation, in contrast to another ethanolamines. Enthalpy–enthropy compensation with isothermodynamic temperature 303 K has been recorded. The revealed correlations may be useful in developing of procedures for air sanitary cleaning from acidic gases; chemisorbents immobilized for gas and ion exchange chromatography; potentiometric methods for fluorocomplex acids determinations. The use of monoethanolamine is most promising to obtain chemisorbents because the thermodynamic functions of its onium cation acid-base dissociation are least dependent on temperature compared to other etanolammonium cations.

  4. Thermodynamics of complexity and pattern manipulation

    Science.gov (United States)

    Garner, Andrew J. P.; Thompson, Jayne; Vedral, Vlatko; Gu, Mile

    2017-04-01

    Many organisms capitalize on their ability to predict the environment to maximize available free energy and reinvest this energy to create new complex structures. This functionality relies on the manipulation of patterns—temporally ordered sequences of data. Here, we propose a framework to describe pattern manipulators—devices that convert thermodynamic work to patterns or vice versa—and use them to build a "pattern engine" that facilitates a thermodynamic cycle of pattern creation and consumption. We show that the least heat dissipation is achieved by the provably simplest devices, the ones that exhibit desired operational behavior while maintaining the least internal memory. We derive the ultimate limits of this heat dissipation and show that it is generally nonzero and connected with the pattern's intrinsic crypticity—a complexity theoretic quantity that captures the puzzling difference between the amount of information the pattern's past behavior reveals about its future and the amount one needs to communicate about this past to optimally predict the future.

  5. Classical thermodynamics of non-electrolyte solutions

    CERN Document Server

    Van Ness, H C

    1964-01-01

    Classical Thermodynamics of Non-Electrolyte Solutions covers the historical development of classical thermodynamics that concerns the properties of vapor and liquid solutions of non-electrolytes. Classical thermodynamics is a network of equations, developed through the formal logic of mathematics from a very few fundamental postulates and leading to a great variety of useful deductions. This book is composed of seven chapters and begins with discussions on the fundamentals of thermodynamics and the thermodynamic properties of fluids. The succeeding chapter presents the equations of state for

  6. Thermodynamic Measure for Nonequilibrium Processes

    Directory of Open Access Journals (Sweden)

    Attila Grandpierre

    2007-07-01

    Full Text Available One of the most fundamental laws of Nature is formulated by the Second Law of Thermodynamics. At present, in its usual formulation the central concept is entropy characterized in terms of equilibrium state variables. We point out that because thermodynamic changes arise when systems are out of equilibrium and because entropy is not a natural state variable characterizing non-equilibrium states, a new formulation of the Second Law is required. In this paper, we introduce a new, more general, but still entropic measure that is suitable in non-equilibrium conditions as well. This new entropic measure has given a name extropy. The introduction of extropy allows us to formulate the Second Law in a more suitable and precise form, and it resolves some conceptual difficulties related to the interpretation of entropy. We point out that extropy has a fundamental significance in physics, in biology, and in our scientific worldview.

  7. Thermodynamic Model of Spatial Memory

    Science.gov (United States)

    Kaufman, Miron; Allen, P.

    1998-03-01

    We develop and test a thermodynamic model of spatial memory. Our model is an application of statistical thermodynamics to cognitive science. It is related to applications of the statistical mechanics framework in parallel distributed processes research. Our macroscopic model allows us to evaluate an entropy associated with spatial memory tasks. We find that older adults exhibit higher levels of entropy than younger adults. Thurstone's Law of Categorical Judgment, according to which the discriminal processes along the psychological continuum produced by presentations of a single stimulus are normally distributed, is explained by using a Hooke spring model of spatial memory. We have also analyzed a nonlinear modification of the ideal spring model of spatial memory. This work is supported by NIH/NIA grant AG09282-06.

  8. Thermodynamic Calculations for Systems Biocatalysis

    DEFF Research Database (Denmark)

    Abu, Rohana; Gundersen, Maria T.; Woodley, John M.

    2015-01-01

    ‘Systems Biocatalysis’ is a term describing multi-enzyme processes in vitro for the synthesis of chemical products. Unlike in-vivo systems, such an artificial metabolism can be controlled in a highly efficient way in order to achieve a sufficiently favourable conversion for a given target product...... the transamination of a pro-chiral ketone into a chiral amine (interesting in many pharmaceutical applications). Here, the products are often less energetically stable than the reactants, meaning that the reaction may be thermodynamically unfavourable. As in nature, such thermodynamically-challenged reactions can...... energy change, View the MathML source ΔGro′, of the overall cascade. The findings show that unfavourable reactions in the cascade can be improved by coupling to a favourable reaction giving more energetically stable products....

  9. Statistical thermodynamics of nonequilibrium processes

    CERN Document Server

    Keizer, Joel

    1987-01-01

    The structure of the theory ofthermodynamics has changed enormously since its inception in the middle of the nineteenth century. Shortly after Thomson and Clausius enunciated their versions of the Second Law, Clausius, Maxwell, and Boltzmann began actively pursuing the molecular basis of thermo­ dynamics, work that culminated in the Boltzmann equation and the theory of transport processes in dilute gases. Much later, Onsager undertook the elucidation of the symmetry oftransport coefficients and, thereby, established himself as the father of the theory of nonequilibrium thermodynamics. Com­ bining the statistical ideas of Gibbs and Langevin with the phenomenological transport equations, Onsager and others went on to develop a consistent statistical theory of irreversible processes. The power of that theory is in its ability to relate measurable quantities, such as transport coefficients and thermodynamic derivatives, to the results of experimental measurements. As powerful as that theory is, it is linear and...

  10. Deriving a provisional tolerable intake for intravenous exposure to silver nanoparticles released from medical devices.

    Science.gov (United States)

    Savery, Laura C; Viñas, René; Nagy, Amber M; Pradeep, Prachi; Merrill, Stephen J; Hood, Alan M; Malghan, Subhas G; Goering, Peter L; Brown, Ronald P

    2017-04-01

    Silver nanoparticles (AgNP) are incorporated into medical devices for their anti-microbial characteristics. The potential exposure and toxicity of AgNPs is unknown due to varying physicochemical particle properties and lack of toxicological data. The aim of this safety assessment is to derive a provisional tolerable intake (pTI) value for AgNPs released from blood-contacting medical devices. A literature review of in vivo studies investigating critical health effects induced from intravenous (i. v.) exposure to AgNPs was evaluated by the Annapolis Accords principles and Toxicological Data Reliability Assessment Tool (ToxRTool). The point of departure (POD) was based on an i. v. 28-day repeated AgNP (20 nm) dose toxicity study reporting an increase in relative spleen weight in rats with a 5% lower confidence bound of the benchmark dose (BMDL05) of 0.14 mg/kg bw/day. The POD was extrapolated to humans by a modifying factor of 1,000 to account for intraspecies variability, interspecies differences and lack of long-term toxicity data. The pTI for long-term i. v. exposure to 20 nm AgNPs released from blood-contacting medical devices was 0.14 μg/kg bw/day. This pTI may not be appropriate for nanoparticles of other physicochemical properties or routes of administration. The methodology is appropriate for deriving pTIs for nanoparticles in general. Published by Elsevier Inc.

  11. Fundamentals of Nano-Thermodynamics

    OpenAIRE

    Hartmann, M.; Mahler, G.; Hess, O.

    2004-01-01

    Recent progress in the synthesis and processing of nano-structured materials and systems calls for an improved understanding of thermal properties on small length scales. In this context, the question whether thermodynamics and, in particular, the concept of temperature can apply on the nanoscale is of central interest. Here we consider a quantum system consisting of a regular chain of elementary subsystems with nearest neighbour interactions and assume that the total system is in a canonical...

  12. Thermodynamic aspects of therapeutic hypothermia.

    Science.gov (United States)

    Vanlandingham, Sean C; Kurz, Michael C; Wang, Henry E

    2015-01-01

    Therapeutic hypothermia (TH) is an important treatment for post-cardiac arrest syndrome. Despite its widespread practice, only limited data describe the thermodynamic aspects of heat transfer during TH. This paper reviews the principles of human body heat balance and provides a conceptual model for characterizing heat exchange during TH. The model may provide a framework for computer simulation for improving training in or clinical methods of TH. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

  13. The Thermodynamics of Exercise Science

    OpenAIRE

    Simeoni, R. J.

    2014-01-01

    This article describes the “human body engine” via a thermodynamics-based model that considers the work associated with gas pressure, volume and temperature changes for the glucose-based equation of respiration. The efficacy of the model is supported by prior studies that: accurately predict the slow component of oxygen uptake kinetics; quantitatively explain observed race splitting strategies within endurance events; and accurately predict maximum velocities in endurance swimming. These pr...

  14. Hadron melting and QCD thermodynamics

    OpenAIRE

    Jakovac, A.

    2013-01-01

    We study in this paper mechanisms of hadron melting based on the spectral representation of hadronic quantum channels, and examine the hadron width dependence of the pressure. The findings are applied to a statistical hadron model of QCD thermodynamics, where hadron masses are distributed by the Hagedorn model and a uniform mechanism for producing hadron widths is assumed. According to this model the hadron - quark gluon plasma transition occurs at $T\\approx 200$-250 MeV, the numerically obse...

  15. On the thermodynamics of multilevel evolution.

    Science.gov (United States)

    Tessera, Marc; Hoelzer, Guy A

    2013-09-01

    Biodiversity is hierarchically structured both phylogenetically and functionally. Phylogenetic hierarchy is understood as a product of branching organic evolution as described by Darwin. Ecosystem biologists understand some aspects of functional hierarchy, such as food web architecture, as a product of evolutionary ecology; but functional hierarchy extends to much lower scales of organization than those studied by ecologists. We argue that the more general use of the term "evolution" employed by physicists and applied to non-living systems connects directly to the narrow biological meaning. Physical evolution is best understood as a thermodynamic phenomenon, and this perspective comfortably includes all of biological evolution. We suggest four dynamical factors that build on each other in a hierarchical fashion and set the stage for the Darwinian evolution of biological systems: (1) the entropic erosion of structure; (2) the construction of dissipative systems; (3) the reproduction of growing systems and (4) the historical memory accrued to populations of reproductive agents by the acquisition of hereditary mechanisms. A particular level of evolution can underpin the emergence of higher levels, but evolutionary processes persist at each level in the hierarchy. We also argue that particular evolutionary processes can occur at any level of the hierarchy where they are not obstructed by material constraints. This theoretical framework provides an extensive basis for understanding natural selection as a multilevel process. The extensive literature on thermodynamics in turn provides an important advantage to this perspective on the evolution of higher levels of organization, such as the evolution of altruism that can accompany the emergence of social organization. Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

  16. Predicting RNA pseudoknot folding thermodynamics

    Science.gov (United States)

    Cao, Song; Chen, Shi-Jie

    2006-01-01

    Based on the experimentally determined atomic coordinates for RNA helices and the self-avoiding walks of the P (phosphate) and C4 (carbon) atoms in the diamond lattice for the polynucleotide loop conformations, we derive a set of conformational entropy parameters for RNA pseudoknots. Based on the entropy parameters, we develop a folding thermodynamics model that enables us to compute the sequence-specific RNA pseudoknot folding free energy landscape and thermodynamics. The model is validated through extensive experimental tests both for the native structures and for the folding thermodynamics. The model predicts strong sequence-dependent helix-loop competitions in the pseudoknot stability and the resultant conformational switches between different hairpin and pseudoknot structures. For instance, for the pseudoknot domain of human telomerase RNA, a native-like and a misfolded hairpin intermediates are found to coexist on the (equilibrium) folding pathways, and the interplay between the stabilities of these intermediates causes the conformational switch that may underlie a human telomerase disease. PMID:16709732

  17. Development of thermodynamic databases for geochemical calculations

    Energy Technology Data Exchange (ETDEWEB)

    Arthur, R.C. [Monitor Scientific, L.L.C., Denver, Colorado (United States); Sasamoto, Hiroshi; Shibata, Masahiro; Yui, Mikazu [Japan Nuclear Cycle Development Inst., Tokai, Ibaraki (Japan); Neyama, Atsushi [Computer Software Development Corp., Tokyo (Japan)

    1999-09-01

    Two thermodynamic databases for geochemical calculations supporting research and development on geological disposal concepts for high level radioactive waste are described in this report. One, SPRONS.JNC, is compatible with thermodynamic relations comprising the SUPCRT model and software, which permits calculation of the standard molal and partial molal thermodynamic properties of minerals, gases, aqueous species and reactions from 1 to 5000 bars and 0 to 1000degC. This database includes standard molal Gibbs free energies and enthalpies of formation, standard molal entropies and volumes, and Maier-Kelly heat capacity coefficients at the reference pressure (1 bar) and temperature (25degC) for 195 minerals and 16 gases. It also includes standard partial molal Gibbs free energies and enthalpies of formation, standard partial molal entropies, and Helgeson, Kirkham and Flowers (HKF) equation-of-state coefficients at the reference pressure and temperature for 1147 inorganic and organic aqueous ions and complexes. SPRONS.JNC extends similar databases described elsewhere by incorporating new and revised data published in the peer-reviewed literature since 1991. The other database, PHREEQE.JNC, is compatible with the PHREEQE series of geochemical modeling codes. It includes equilibrium constants at 25degC and l bar for mineral-dissolution, gas-solubility, aqueous-association and oxidation-reduction reactions. Reaction enthalpies, or coefficients in an empirical log K(T) function, are also included in this database, which permits calculation of equilibrium constants between 0 and 100degC at 1 bar. All equilibrium constants, reaction enthalpies, and log K(T) coefficients in PHREEQE.JNC are calculated using SUPCRT and SPRONS.JNC, which ensures that these two databases are mutually consistent. They are also internally consistent insofar as all the data are compatible with basic thermodynamic definitions and functional relations in the SUPCRT model, and because primary

  18. Calculation of the thermodynamic properties of fuel-vapor species from spectroscopic data

    Energy Technology Data Exchange (ETDEWEB)

    Green, D.W.

    1980-09-01

    Measured spectroscopic data, estimated molecular parameters, and a densty-of-states model for electronic structure have been used to calculate thermodynamic functions for gaseous ThO, ThO/sub 2/, UO, UO/sub 2/, UO/sub 3/, PuO, and PuO/sub 2/. Various methods for estimating parameters have been considered and numerically evaluated. The sensitivity of the calculated thermodynamic functions to molecular parameters has been examined quantitatively. New values of the standard enthalpies of formation at 298.15/sup 0/K have been derived from the best available ..delta..G/sup 0//sub f/ equations and the calculated thermodynamic functions. Estimates of the uncertainties have been made for measured and estimated data as well as for various mathematical and physical approximations. Tables of the thermodynamic functions to 6000/sup 0/K are recommended for gaseous thorium, uranium, and plutonium oxides.

  19. The EBC TWO Study (European Bifurcation Coronary TWO): A Randomized Comparison of Provisional T-Stenting Versus a Systematic 2 Stent Culotte Strategy in Large Caliber True Bifurcations.

    Science.gov (United States)

    Hildick-Smith, David; Behan, Miles W; Lassen, Jens F; Chieffo, Alaide; Lefèvre, Thierry; Stankovic, Goran; Burzotta, Francesco; Pan, Manuel; Ferenc, Miroslaw; Bennett, Lorraine; Hovasse, Thomas; Spence, Mark J; Oldroyd, Keith; Brunel, Philippe; Carrie, Didier; Baumbach, Andreas; Maeng, Michael; Skipper, Nicola; Louvard, Yves

    2016-09-01

    For the treatment of coronary bifurcation lesions, a provisional strategy is superior to systematic 2-stent techniques for the most bifurcation lesions. However, complex anatomies with large side branches (SBs) with significant ostial disease length are considered by expert consensus to warrant a 2-stent technique upfront. This consensus view has not been scientifically assessed. Symptomatic patients with large caliber true bifurcation lesions (SB diameter ≥2.5 mm) and significant ostial disease length (≥5 mm) were randomized to either a provisional T-stent strategy or a dual stent culotte technique. Two hundred patients aged 64±10 years, 82% male, were randomized in 20 European centers. The clinical presentations were stable coronary disease (69%) and acute coronary syndromes (31%). SB stent diameter (2.67±0.27 mm) and length (20.30±5.89 mm) confirmed the extent of SB disease. Procedural success (provisional 97%, culotte 94%) and kissing balloon inflation (provisional 95%, culotte 98%) were high. Sixteen percent of patients in the provisional group underwent T-stenting. The primary end point (a composite of death, myocardial infarction, and target vessel revascularization at 12 months) occurred in 7.7% of the provisional T-stent group versus 10.3% of the culotte group (hazard ratio, 1.02; 95% confidence interval, 0.78-1.34; P=0.53). Procedure time, x-ray dose, and cost all favored the simpler procedure. When treating complex coronary bifurcation lesions with large stenosed SBs, there is no difference between a provisional T-stent strategy and a systematic 2-stent culotte strategy in a composite end point of death, myocardial infarction, and target vessel revascularization at 12 months. URL: http://www.clinicaltrials.gov. Unique identifier: NCT 01560455. © 2016 American Heart Association, Inc.

  20. Thermodynamics analysis of the rare earth metals and their alloys with indium in solid state

    Energy Technology Data Exchange (ETDEWEB)

    Vassiliev, V.P., E-mail: valeryvassiliev@yahoo.fr [Chemical Department, Lomonossov University, Moscow 119992 (Russian Federation); Benaissa, Ablazeze [Département des Matériaux, Faculté des Sciences de l’Ingénieur, Université M’hamed Bougara, Boumerdes 35000 (Algeria); Taldrik, A.F. [Institute of Superconductivity and Solid State Physics, Academician Kurchatov 1, Moscow 123098 (Russian Federation)

    2013-09-25

    Graphical abstract: Gibbs energies of formation vs. RE atomic numbers in REIn{sub 3}. Highlights: •Set of experimental values was collected for REIn{sub 3} phases. •Thermodynamic functions of formation were calculated at 298 K and 775 K. •Experimental and calculated values were compared. -- Abstract: Nonlinear correlative analyses between thermodynamic and some physico-chemical properties of rare-earth metals (RE) and their alloys with indium are performed for the isostructural phases RE and REIn{sub 3}. The thermodynamics values (Gibbs energies of formation, enthalpies of formation, and entropies of formation at 298 K and 775 K and standard entropies) of LnIn{sub 3} phases are calculated on the basis of calorimetry and potentiometry results. The proposed correlation between physico-chemical and thermodynamic properties agrees for all the isostructural phases REX (X are others elements of the periodic table). The resulting thermodynamic data are recommended for metallurgical handbook.

  1. Thermodynamic studies for drug design and screening.

    Science.gov (United States)

    Garbett, Nichola C; Chaires, Jonathan B

    2012-04-01

    A key part of drug design and development is the optimization of molecular interactions between an engineered drug candidate and its binding target. Thermodynamic characterization provides information about the balance of energetic forces driving binding interactions and is essential for understanding and optimizing molecular interactions. This review discusses the information that can be obtained from thermodynamic measurements and how this can be applied to the drug development process. Current approaches for the measurement and optimization of thermodynamic parameters are presented, specifically higher throughput and calorimetric methods. Relevant literature for this review was identified in part by bibliographic searches for the period 2004 - 2011 using the Science Citation Index and PUBMED and the keywords listed below. The most effective drug design and development platform comes from an integrated process utilizing all available information from structural, thermodynamic and biological studies. Continuing evolution in our understanding of the energetic basis of molecular interactions and advances in thermodynamic methods for widespread application are essential to realize the goal of thermodynamically driven drug design. Comprehensive thermodynamic evaluation is vital early in the drug development process to speed drug development toward an optimal energetic interaction profile while retaining good pharmacological properties. Practical thermodynamic approaches, such as enthalpic optimization, thermodynamic optimization plots and the enthalpic efficiency index, have now matured to provide proven utility in the design process. Improved throughput in calorimetric methods remains essential for even greater integration of thermodynamics into drug design. © 2012 Informa UK, Ltd.

  2. Thermodynamic Studies for Drug Design and Screening

    Science.gov (United States)

    Garbett, Nichola C.; Chaires, Jonathan B.

    2012-01-01

    Introduction A key part of drug design and development is the optimization of molecular interactions between an engineered drug candidate and its binding target. Thermodynamic characterization provides information about the balance of energetic forces driving binding interactions and is essential for understanding and optimizing molecular interactions. Areas covered This review discusses the information that can be obtained from thermodynamic measurements and how this can be applied to the drug development process. Current approaches for the measurement and optimization of thermodynamic parameters are presented, specifically higher throughput and calorimetric methods. Relevant literature for this review was identified in part by bibliographic searches for the period 2004 – 2011 using the Science Citation Index and PUBMED and the keywords listed below. Expert opinion The most effective drug design and development platform comes from an integrated process utilizing all available information from structural, thermodynamic and biological studies. Continuing evolution in our understanding of the energetic basis of molecular interactions and advances in thermodynamic methods for widespread application are essential to realize the goal of thermodynamically-driven drug design. Comprehensive thermodynamic evaluation is vital early in the drug development process to speed drug development towards an optimal energetic interaction profile while retaining good pharmacological properties. Practical thermodynamic approaches, such as enthalpic optimization, thermodynamic optimization plots and the enthalpic efficiency index, have now matured to provide proven utility in design process. Improved throughput in calorimetric methods remains essential for even greater integration of thermodynamics into drug design. PMID:22458502

  3. Organogels thermodynamics, structure, solvent role, and properties

    CERN Document Server

    Guenet, Jean-Michel

    2016-01-01

    This book provides a physics-oriented introduction to organogels with a comparison to polymer thermoreversible gels whenever relevant. The past decade has seen the development of a wide variety of newly-synthesized molecules that can spontaneously self-assemble or crystallize from their organic or aqueous solutions to produce fibrillar networks, namely organogels, with potential applications in organic electronics, light harvesting, bio-imaging, non-linear optics, and the like. This compact volume presents a detailed outlook of these novel molecular systems with special emphasis upon their thermodynamics, morphology, molecular structure, and rheology. The definition of these complex systems is also tackled, as well as the role of the solvent. The text features numerous temperature-phase diagrams for a variety of organogels as well as illustrations of their structures at the microscopic, mesoscopic and macroscopic level. A review of some potential applications is provided including hybrid functional materials ...

  4. Multiscale thermodynamics and mechanics of heat.

    Science.gov (United States)

    Grmela, Miroslav; Lebon, Georgy; Dubois, Charles

    2011-06-01

    Heat transfer is investigated on three levels of description: Fourier, Cattaneo, and Peierls. The microscopic nature of the heat that becomes important, in particular in nanoscale systems, is characterized by a vector field related to the heat flux on the Cattaneo level and by the phonon distribution function on the Peierls level. All dynamical theories discussed in the paper are fully nonlinear and all are proven to be compatible among themselves, with equilibrium thermodynamics, and with mechanics. An investigation of the first two compatibilities gives rise to potentials having the physical interpretation of nonequilibrium entropies. The compatibility with mechanics is manifested by the Hamiltonian structure of the time-reversible part of the time evolution.

  5. A thermodynamic structural model of graphene oxide

    Science.gov (United States)

    Luo, Haining; Auchterlonie, Graeme; Zou, Jin

    2017-10-01

    Graphene oxide is an easy-to-make material that has a similar structure with graphene. However, the real structure of graphene oxide is still controversial, and an accurate structural model is crucial for understanding its various properties. In this study, by using molecular mechanics and density functional theory, we introduce a thermodynamically favorable structural model of graphene oxide with chemical composition variable from C1.5O to C2.5O . We also calculate their theoretical Raman spectra and electronic properties. It has been found that, in the proposed graphene oxide structure, the para-substituted epoxide groups stay in close proximity to the hydroxyl, but on the opposite sides of the carbon sheet. In addition, on the edge of graphene oxide sheet, the carboxyl prefers attachment in the armchair orientation, while the carbonyl prefers the zigzag orientation.

  6. Thermodynamics of coal liquid/solid systems

    Energy Technology Data Exchange (ETDEWEB)

    Holder, G. D.; Lee, Chang-Ha.

    1989-08-01

    Thermodynamic data for many organic systems have been developed for the petroleum industry. This data, however, is limited to the paraffinic compounds while the liquids produced in coal liquefaction are highly aromatic and may contain heteroatoms such as sulfur, oxygen and nitrogen. An effort to generate data bases for these aromatic compounds has been recently made. One of the goals of this work is to expand the data bases so that the properties of coal liquefaction products are accurately determined. This effort has three basic components: pure component physical properties; binary vapor pressure data which enables phase behavior to be calculated for binary and, assuming the interaction of unlike molecules are independent of the presence of a third species, multicomponent systems; and vapor pressures of solid-liquid systems as a function of the solids content. This allows the effect that solids have on the distribution of liquids between phases to be calculated. 20 refs., 3 figs., 55 tabs.

  7. Hydrogen production from methane reforming: thermodynamic assessment

    Energy Technology Data Exchange (ETDEWEB)

    Assis, A.J.; Hori, Carla E.; Avila Neto, Cicero; Franco, Tatiana [Federal University of Uberlandia (UFU), MG (Brazil). School of Chemical Engineering]. E-mail: adilsonjassis@gmail.com

    2008-07-01

    The main contributions of this study are to conduct a comparative thermodynamic analysis of methane reforming reactions and to asses the influence of key operational variables on chemical equilibrium using an in-house code, developed in the open-source software Scilab{sup c} INRIA-ENPC (www.scilab.org). Equilibrium compositions are calculated by two distinct methods: evaluation of equilibrium constants and Lagrange multipliers. Both methods result in systems of non-linear algebraic equations, solved numerically using the Scilab function 'fsolve'. Comparison between experimental and simulated equilibrium data, published in the literature, was used to validate the simulated results. Effects of temperature, pressure, initial H{sub 2}O/CH{sub 4} ratio (steam reforming), initial CH{sub 4}:CO{sub 2}:N{sub 2} ratio (dry reforming) and initial O{sub 2}/CH{sub 4} ratio (partial oxidation) on the reaction products were evaluated. (author)

  8. Thermodynamic Efficiency of Pumped Heat Electricity Storage

    Science.gov (United States)

    Thess, André

    2013-09-01

    Pumped heat electricity storage (PHES) has been recently suggested as a potential solution to the large-scale energy storage problem. PHES requires neither underground caverns as compressed air energy storage (CAES) nor kilometer-sized water reservoirs like pumped hydrostorage and can therefore be constructed anywhere in the world. However, since no large PHES system exists yet, and theoretical predictions are scarce, the efficiency of such systems is unknown. Here we formulate a simple thermodynamic model that predicts the efficiency of PHES as a function of the temperature of the thermal energy storage at maximum output power. The resulting equation is free of adjustable parameters and nearly as simple as the well-known Carnot formula. Our theory predicts that for storage temperatures above 400°C PHES has a higher efficiency than existing CAES and that PHES can even compete with the efficiencies predicted for advanced-adiabatic CAES.

  9. Thermodynamic Origins of Monovalent Facilitated RNA Folding

    Science.gov (United States)

    Holmstrom, Erik D.; Fiore, Julie L.; Nesbitt, David J.

    2012-01-01

    Cations have long been associated with formation of native RNA structure and are commonly thought to stabilize the formation of tertiary contacts by favorably interacting with the electrostatic potential of the RNA, giving rise to an “ion atmosphere”. A significant amount of information regarding the thermodynamics of structural transitions in the presence of an ion atmosphere has accumulated and suggests stabilization is dominated by entropic terms. This work provides an analysis of how RNA–cation interactions affect the entropy and enthalpy associated with an RNA tertiary transition. Specifically, temperature-dependent single-molecule fluorescence resonance energy transfer studies have been exploited to determine the free energy (ΔG°), enthalpy (ΔH°), and entropy (ΔS°) of folding for an isolated tetraloop–receptor tertiary interaction as a function of Na+ concentration. Somewhat unexpectedly, increasing the Na+ concentration changes the folding enthalpy from a strongly exothermic process [e.g., ΔH° = −26(2) kcal/mol at 180 mM] to a weakly exothermic process [e.g., ΔH° = −4(1) kcal/mol at 630 mM]. As a direct corollary, it is the strong increase in folding entropy [Δ(ΔS°) > 0] that compensates for this loss of exothermicity for the achievement of more favorable folding [Δ(ΔG°) thermodynamics of the transition state barrier, these data provide a detailed description of the folding pathway associated with the GAAA tetraloop–receptor interaction as a function of Na+ concentration. The results support a potentially universal mechanism for monovalent facilitated RNA folding, whereby an increasing monovalent concentration stabilizes tertiary structure by reducing the entropic penalty for folding. PMID:22448852

  10. Developing a provisional, international minimal dataset for Juvenile Dermatomyositis: for use in clinical practice to inform research.

    Science.gov (United States)

    McCann, Liza J; Arnold, Katie; Pilkington, Clarissa A; Huber, Adam M; Ravelli, Angelo; Beard, Laura; Beresford, Michael W; Wedderburn, Lucy R

    2014-01-01

    Juvenile dermatomyositis (JDM) is a rare but severe autoimmune inflammatory myositis of childhood. International collaboration is essential in order to undertake clinical trials, understand the disease and improve long-term outcome. The aim of this study was to propose from existing collaborative initiatives a preliminary minimal dataset for JDM. This will form the basis of the future development of an international consensus-approved minimum core dataset to be used both in clinical care and inform research, allowing integration of data between centres. A working group of internationally-representative JDM experts was formed to develop a provisional minimal dataset. Clinical and laboratory variables contained within current national and international collaborative databases of patients with idiopathic inflammatory myopathies were scrutinised. Judgements were informed by published literature and a more detailed analysis of the Juvenile Dermatomyositis Cohort Biomarker Study and Repository, UK and Ireland. A provisional minimal JDM dataset has been produced, with an associated glossary of definitions. The provisional minimal dataset will request information at time of patient diagnosis and during on-going prospective follow up. At time of patient diagnosis, information will be requested on patient demographics, diagnostic criteria and treatments given prior to diagnosis. During on-going prospective follow-up, variables will include the presence of active muscle or skin disease, major organ involvement or constitutional symptoms, investigations, treatment, physician global assessments and patient reported outcome measures. An internationally agreed minimal dataset has the potential to significantly enhance collaboration, allow effective communication between groups, provide a minimal standard of care and enable analysis of the largest possible number of JDM patients to provide a greater understanding of this disease. This preliminary dataset can now be developed into

  11. A comparative evaluation of the marginal accuracy of crowns fabricated from four commercially available provisional materials: An in vitrostudy

    Directory of Open Access Journals (Sweden)

    Bhavya Mohandas Amin

    2015-01-01

    Full Text Available Purpose: The purpose of this in vitro study was to evaluate and compare the primary marginal accuracy of four commercially available provisional materials (Protemp 4, Luxatemp Star, Visalys Temp and DPI tooth moulding powder and liquid at 2 time intervals (10 and 30 min. Materials and Methods: A customized stainless steel master model containing two interchangeable dies was used for fabrication of provisional crowns. Forty crowns (n = 10 were fabricated, and each crown was evaluated under a stereomicroscope. Vertical marginal discrepancies were noted and compared at 10 min since the start of mixing and then at 30 min. Observations and Results: Protemp 4 showed the least vertical marginal discrepancy (71.59 μ, followed by Luxatemp Star (91.93 μ at 10 min. DPI showed a marginal discrepancy of 95.94 μ while Visalys Temp crowns had vertical marginal discrepancy of 106.81 μ. There was a significant difference in the marginal discrepancy values of Protemp 4 and Visalys Temp. At 30 min, there was a significant difference between the marginal discrepancy of Protemp 4 crowns (83.11 μ and Visalys Temp crowns (128.97 μ and between Protemp 4 and DPI (118.88 μ. No significant differences were observed between Protemp 4 and Luxatemp Star. Conclusion: The vertical marginal discrepancy of temporary crowns fabricated from the four commercially available provisional materials ranged from 71 to 106 μ immediately after fabrication (at 10 min from the start of mix to 83-128 μ (30 min from the start of mix. The time elapsed after mixing had a significant influence on the marginal accuracy of the crowns.

  12. A comparative evaluation of the marginal accuracy of crowns fabricated from four commercially available provisional materials: An in vitro study

    Science.gov (United States)

    Amin, Bhavya Mohandas; Aras, Meena Ajay; Chitre, Vidya

    2015-01-01

    Purpose: The purpose of this in vitro study was to evaluate and compare the primary marginal accuracy of four commercially available provisional materials (Protemp 4, Luxatemp Star, Visalys Temp and DPI tooth moulding powder and liquid) at 2 time intervals (10 and 30 min). Materials and Methods: A customized stainless steel master model containing two interchangeable dies was used for fabrication of provisional crowns. Forty crowns (n = 10) were fabricated, and each crown was evaluated under a stereomicroscope. Vertical marginal discrepancies were noted and compared at 10 min since the start of mixing and then at 30 min. Observations and Results: Protemp 4 showed the least vertical marginal discrepancy (71.59 μ), followed by Luxatemp Star (91.93 μ) at 10 min. DPI showed a marginal discrepancy of 95.94 μ while Visalys Temp crowns had vertical marginal discrepancy of 106.81 μ. There was a significant difference in the marginal discrepancy values of Protemp 4 and Visalys Temp. At 30 min, there was a significant difference between the marginal discrepancy of Protemp 4 crowns (83.11 μ) and Visalys Temp crowns (128.97 μ) and between Protemp 4 and DPI (118.88 μ). No significant differences were observed between Protemp 4 and Luxatemp Star. Conclusion: The vertical marginal discrepancy of temporary crowns fabricated from the four commercially available provisional materials ranged from 71 to 106 μ immediately after fabrication (at 10 min from the start of mix) to 83–128 μ (30 min from the start of mix). The time elapsed after mixing had a significant influence on the marginal accuracy of the crowns. PMID:26097348

  13. The dual-zone therapeutic concept of managing immediate implant placement and provisional restoration in anterior extraction sockets.

    Science.gov (United States)

    Chu, Stephen J; Salama, Maurice A; Salama, Henry; Garber, David A; Saito, Hanae; Sarnachiaro, Guido O; Tarnow, Dennis P

    2012-01-01

    Improvements in implant designs have helped advance successful immediate anterior implant placement into fresh extraction sockets. Clinical techniques described in this case enable practitioners to achieve predictable esthetic success using a method that limits the amount of buccal contour change of the extraction site ridge and potentially enhances the thickness of the peri-implant soft tissues coronal to the implant-abutment interface. This approach involves atraumatic tooth removal without flap elevation, and placing a bone graft into the residual gap around an immediate fresh-socket anterior implant with a screw-retained provisional restoration acting as a prosthetic socket seal device.

  14. Comparison of some properties of four provisional restorations resin: Trim, Tempron, Acropars TRII & Duralay (Aria Dent

    Directory of Open Access Journals (Sweden)

    Monzavi A.

    2006-08-01

    Full Text Available Background and Aim: Use of provisional restorations is one of the important phases in the treatment of patients who need fixed prosthesis. Some physical properties are required for these materials. The purpose of this study was the comparison of some physical properties of 4 kinds of resins: Trim, Tempron, Duralay (Aria Dent and Acropars TRII. Materials and Methods: In this experimental study, transverse-strength (TS, setting time (ST, polymerization shrinkage (PS and temperature rise (TR during polymerization were tested. In transverse strength test, 5 samples of each resin were made. TS testing was done with an Instron testing machine. ST testing (5 samples in each group was done with Gilmore needle. In PS test, 11 cylindric samples were prepared from each resin and the shrinkage was examined with digital micrometer (up to 24 hours. In TR test, after mixing the powder and liquid of resins (8 samples in each group, the temperature rise was recorded with 10 seconds interval (up to 15 minutes. Data were analyzed with one-way ANOVA and Tukey HSD tests with p<0.05 as the limit of significance. Results: In TS test, all samples of Trim were bent and no fracture was observed, while Tempron and Duralay showed no significant difference. Both Tempron and Duralay revealed high significant difference with Acropars TRII (P <0.01. In ST test, the difference between groups was significant (P<0.01. The lowest ST was observed in Acropars TRII (7 min, and the highest in Tempron (9.53 min. In PS test, significant difference was observed between Trim and Acropars TRII (P<0.01. PS was completed after 120 min in Tempron and Trim groups. However, PS continued to increase in other groups. In TR test, the difference between groups was significant (P<0.05. Duralay showed the highest TR and the lowest was seen in Trim. Conclusion: In this study, Trim showed better properties than other studied groups. Acropars TRII had the lowest strength. The highest temperature rise

  15. Provisional clinical chemistry parameters in the African Sharptooth catfish (Clarias gariepinus

    Directory of Open Access Journals (Sweden)

    J.G. Myburgh

    2008-05-01

    Full Text Available This is a reprint of Myburgh, J.G. Botha, C.J. Booyse, D.G. & Reyers, F., 2008, 'Provisional clinical chemistry parameters in the African Sharptooth catfish (Clarias gariepinus', Journal of the South African Veterinary Association 79(4, 156-160. http://dx.doi.org/10.4102/jsava.v79i4.265:Pollution affects aquatic systems worldwide and there is an urgent need for efficient monitoring. Fish are generally sensitive to their environment and are thus considered to be valuable bioindicator species. The African Sharptooth catfish (Clarias gariepinus is particularly important in this respect because of its very wide distribution. In order to use C. gariepinus as a bioindicator species its baseline clinical chemistry must be defined. Existing data are scarce, and the objective of this work was therefore to establish clinical chemistry parameters for C. gariepinus. Blood was collected from male and female catfish and a number of clinical chemistry parameters were determined. Plasma protein values, but particularly those of plasma albumin, were found to be very low, approximately half the value for dogs, but similar to the values in Channel catfish (Ictalurus punctatus. Plasma urea values in Sharptooth catfish were found to be much lower than in dogs, but only marginally lower than in Channel catfish. Plasma creatinine in Sharptooth catfish, however, was only a quarter of that of dogs and one third of that found in Channel catfish. These findings may have implications for using urea and / or creatinine as an index of renal glomerular filtration, as is done in mammals. Plasma enzyme activity ranges were much lower in Sharptooth catfish than in dogs, particularly for alkaline phosphatase (ALP and alanine aminotransferase (ALT. By comparison, Channel catfish have an even lower ALT activity range but an ALP range that is very similar to dogs. The implications for using these enzymes as markers for liver disease are not clear from these data, as factors such as

  16. Thermodynamics for Chemists, Physicists and Engineers

    CERN Document Server

    Hołyst, Robert

    2012-01-01

    Thermodynamics is an essential part of chemical physics and is of fundamental importance in physics, chemistry and engineering courses. This textbook takes an interdisciplinary approach to the subject and is therefore suitable for undergraduates in all those courses. The book is an introduction to phenomenological thermodynamics and its applications to phase transitions and chemical reactions, with some references to statistical mechanics. It strikes the balance between the rigorousness of the Callen text and phenomenological approach of the Atkins text. The book is divided in three parts. The first introduces the postulates and laws of thermodynamics and complements these initial explanations with practical examples. The second part is devoted to applications of thermodynamics to phase transitions in pure substances and mixtures. The third part covers thermodynamic systems in which chemical reactions take place. There are some sections on more advanced topics such as thermodynamic potentials, natural variabl...

  17. Esthetic Outcome of Implant Supported Crowns With and Without Peri-Implant Conditioning Using Provisional Fixed Prosthesis: A Randomized Controlled Clinical Trial.

    Science.gov (United States)

    Furze, David; Byrne, Ashley; Alam, Sonia; Wittneben, Julia-Gabriela

    2016-12-01

    Achieving an optimal esthetic result using dental implants is challenging. Fixed implant-supported provisional crowns are often used to customize the emergence profile and to individualize the surrounding peri-implant soft tissue. The objective of this study is to evaluate whether the use of a provisional implant-supported crown leads to an esthetic benefit on implants that are placed in the esthetic zone. The null hypothesis is that there is no-difference between the two study groups. Twenty single implants (Bone Level, Straumann AG, Basel, Switzerland) were inserted in consecutive patients. After reopening, a randomization process assigned them to either cohort group 1: a provisional phase with soft tissue conditioning using the "dynamic compression technique" or cohort group 2: without a provisional. Implants were finally restored with an all-ceramic crown. Follow-up examinations were performed at 3 and 12 months including implant success and survival, clinical, and radiographic parameters. After 1 year all implants successfully integrated, mean values of combined modPES and WES were 16.7 for group 1 and 10.5 for Group 2. This was statistically significant. Mean bone loss after 1 year was -0.09 and -0.08 for groups 1 and 2, respectively, without being statistically significant. A provisional phase with soft tissue conditioning does improve the final esthetic result. © 2016 Wiley Periodicals, Inc.

  18. Thermodynamics of random reaction networks.

    Directory of Open Access Journals (Sweden)

    Jakob Fischer

    Full Text Available Reaction networks are useful for analyzing reaction systems occurring in chemistry, systems biology, or Earth system science. Despite the importance of thermodynamic disequilibrium for many of those systems, the general thermodynamic properties of reaction networks are poorly understood. To circumvent the problem of sparse thermodynamic data, we generate artificial reaction networks and investigate their non-equilibrium steady state for various boundary fluxes. We generate linear and nonlinear networks using four different complex network models (Erdős-Rényi, Barabási-Albert, Watts-Strogatz, Pan-Sinha and compare their topological properties with real reaction networks. For similar boundary conditions the steady state flow through the linear networks is about one order of magnitude higher than the flow through comparable nonlinear networks. In all networks, the flow decreases with the distance between the inflow and outflow boundary species, with Watts-Strogatz networks showing a significantly smaller slope compared to the three other network types. The distribution of entropy production of the individual reactions inside the network follows a power law in the intermediate region with an exponent of circa -1.5 for linear and -1.66 for nonlinear networks. An elevated entropy production rate is found in reactions associated with weakly connected species. This effect is stronger in nonlinear networks than in the linear ones. Increasing the flow through the nonlinear networks also increases the number of cycles and leads to a narrower distribution of chemical potentials. We conclude that the relation between distribution of dissipation, network topology and strength of disequilibrium is nontrivial and can be studied systematically by artificial reaction networks.

  19. Thermodynamics of Random Reaction Networks

    Science.gov (United States)

    Fischer, Jakob; Kleidon, Axel; Dittrich, Peter

    2015-01-01

    Reaction networks are useful for analyzing reaction systems occurring in chemistry, systems biology, or Earth system science. Despite the importance of thermodynamic disequilibrium for many of those systems, the general thermodynamic properties of reaction networks are poorly understood. To circumvent the problem of sparse thermodynamic data, we generate artificial reaction networks and investigate their non-equilibrium steady state for various boundary fluxes. We generate linear and nonlinear networks using four different complex network models (Erdős-Rényi, Barabási-Albert, Watts-Strogatz, Pan-Sinha) and compare their topological properties with real reaction networks. For similar boundary conditions the steady state flow through the linear networks is about one order of magnitude higher than the flow through comparable nonlinear networks. In all networks, the flow decreases with the distance between the inflow and outflow boundary species, with Watts-Strogatz networks showing a significantly smaller slope compared to the three other network types. The distribution of entropy production of the individual reactions inside the network follows a power law in the intermediate region with an exponent of circa −1.5 for linear and −1.66 for nonlinear networks. An elevated entropy production rate is found in reactions associated with weakly connected species. This effect is stronger in nonlinear networks than in the linear ones. Increasing the flow through the nonlinear networks also increases the number of cycles and leads to a narrower distribution of chemical potentials. We conclude that the relation between distribution of dissipation, network topology and strength of disequilibrium is nontrivial and can be studied systematically by artificial reaction networks. PMID:25723751

  20. Thermodynamics of the hot BIon

    DEFF Research Database (Denmark)

    Grignani, Gianluca; Harmark, Troels; Marini, Andrea

    2011-01-01

    We investigate the thermodynamics of the recently obtained nite temperature BIon solution of arXiv:1012.1494, focusing on two aspects. The first concerns comparison of the free energy of the three available phases for the finite temperature brane-antibrane wormhole configuration. Based on this we...... propose a heuristic picture for the dynamics of the phases that involves a critical temperature below which a stable phase exists. This stable phase is the finite temperature analogue of the thin throat branch of the extremal brane anti-brane wormhole configuration. The second aspect that we consider...

  1. An introduction to statistical thermodynamics

    CERN Document Server

    Hill, Terrell L

    1987-01-01

    ""A large number of exercises of a broad range of difficulty make this book even more useful…a good addition to the literature on thermodynamics at the undergraduate level."" - Philosophical MagazineAlthough written on an introductory level, this wide-ranging text provides extensive coverage of topics of current interest in equilibrium statistical mechanics. Indeed, certain traditional topics are given somewhat condensed treatment to allow room for a survey of more recent advances.The book is divided into four major sections. Part I deals with the principles of quantum statistical mechanics a

  2. Signatures of Solvation Thermodynamics in Spectra of Intermolecular Vibrations

    Science.gov (United States)

    2017-01-01

    This study explores the thermodynamic and vibrational properties of water in the three-dimensional environment of solvated ions and small molecules using molecular simulations. The spectrum of intermolecular vibrations in liquid solvents provides detailed information on the shape of the local potential energy surface, which in turn determines local thermodynamic properties such as the entropy. Here, we extract this information using a spatially resolved extension of the two-phase thermodynamics method to estimate hydration water entropies based on the local vibrational density of states (3D-2PT). Combined with an analysis of solute–water and water–water interaction energies, this allows us to resolve local contributions to the solvation enthalpy, entropy, and free energy. We use this approach to study effects of ions on their surrounding water hydrogen bond network, its spectrum of intermolecular vibrations, and resulting thermodynamic properties. In the three-dimensional environment of polar and nonpolar functional groups of molecular solutes, we identify distinct hydration water species and classify them by their characteristic vibrational density of states and molecular entropies. In each case, we are able to assign variations in local hydration water entropies to specific changes in the spectrum of intermolecular vibrations. This provides an important link for the thermodynamic interpretation of vibrational spectra that are accessible to far-infrared absorption and Raman spectroscopy experiments. Our analysis provides unique microscopic details regarding the hydration of hydrophobic and hydrophilic functional groups, which enable us to identify interactions and molecular degrees of freedom that determine relevant contributions to the solvation entropy and consequently the free energy. PMID:28783431

  3. Signatures of Solvation Thermodynamics in Spectra of Intermolecular Vibrations.

    Science.gov (United States)

    Persson, Rasmus A X; Pattni, Viren; Singh, Anurag; Kast, Stefan M; Heyden, Matthias

    2017-09-12

    This study explores the thermodynamic and vibrational properties of water in the three-dimensional environment of solvated ions and small molecules using molecular simulations. The spectrum of intermolecular vibrations in liquid solvents provides detailed information on the shape of the local potential energy surface, which in turn determines local thermodynamic properties such as the entropy. Here, we extract this information using a spatially resolved extension of the two-phase thermodynamics method to estimate hydration water entropies based on the local vibrational density of states (3D-2PT). Combined with an analysis of solute-water and water-water interaction energies, this allows us to resolve local contributions to the solvation enthalpy, entropy, and free energy. We use this approach to study effects of ions on their surrounding water hydrogen bond network, its spectrum of intermolecular vibrations, and resulting thermodynamic properties. In the three-dimensional environment of polar and nonpolar functional groups of molecular solutes, we identify distinct hydration water species and classify them by their characteristic vibrational density of states and molecular entropies. In each case, we are able to assign variations in local hydration water entropies to specific changes in the spectrum of intermolecular vibrations. This provides an important link for the thermodynamic interpretation of vibrational spectra that are accessible to far-infrared absorption and Raman spectroscopy experiments. Our analysis provides unique microscopic details regarding the hydration of hydrophobic and hydrophilic functional groups, which enable us to identify interactions and molecular degrees of freedom that determine relevant contributions to the solvation entropy and consequently the free energy.

  4. Thermal physics kinetic theory and thermodynamics

    CERN Document Server

    Singh, Devraj; Yadav, Raja Ram

    2016-01-01

    THERMAL PHYSICS: Kinetic Theory and Thermodynamics is designed for undergraduate course in Thermal Physics and Thermodynamics. The book provides thorough understanding of the fundamental principles of the concepts in Thermal Physics. The book begins with kinetic theory, then moves on liquefaction, transport phenomena, the zeroth, first, second and third laws, thermodynamics relations and thermal conduction. The book concluded with radiation phenomenon. KEY FEATURES: * Include exercises * Short Answer Type Questions * Long Answer Type Questions * Numerical Problems * Multiple Choice Questions

  5. Quantum Thermodynamics with Degenerate Eigenstate Coherences

    Directory of Open Access Journals (Sweden)

    Gregory Bulnes Cuetara

    2016-12-01

    Full Text Available We establish quantum thermodynamics for open quantum systems weakly coupled to their reservoirs when the system exhibits degeneracies. The first and second law of thermodynamics are derived, as well as a finite-time fluctuation theorem for mechanical work and energy and matter currents. Using a double quantum dot junction model, local eigenbasis coherences are shown to play a crucial role on thermodynamics and on the electron counting statistics.

  6. Thermodynamics of Enzyme-Catalyzed Reactions Database

    Science.gov (United States)

    SRD 74 Thermodynamics of Enzyme-Catalyzed Reactions Database (Web, free access)   The Thermodynamics of Enzyme-Catalyzed Reactions Database contains thermodynamic data on enzyme-catalyzed reactions that have been recently published in the Journal of Physical and Chemical Reference Data (JPCRD). For each reaction the following information is provided: the reference for the data, the reaction studied, the name of the enzyme used and its Enzyme Commission number, the method of measurement, the data and an evaluation thereof.

  7. Treatise on irreversible and statistical thermodynamics an introduction to nonclassical thermodynamics

    CERN Document Server

    Yourgrau, Wolfgang; Raw, Gough

    2002-01-01

    Extensively revised edition of a much-respected work examines thermodynamics of irreversible processes, general principles of statistical thermodynamics, assemblies of noninteracting structureless particles, and statistical theory. 1966 edition.

  8. Black hole thermodynamics with conical defects

    Science.gov (United States)

    Appels, Michael; Gregory, Ruth; Kubizňák, David

    2017-05-01

    Recently we have shown [1] how to formulate a thermodynamic first law for a single (charged) accelerated black hole in AdS space by fixing the conical deficit angles present in the spacetime. Here we show how to generalise this result, formulating thermodynamics for black holes with varying conical deficits. We derive a new potential for the varying tension defects: the thermodynamic length, both for accelerating and static black holes. We discuss possible physical processes in which the tension of a string ending on a black hole might vary, and also map out the thermodynamic phase space of accelerating black holes and explore their critical phenomena.

  9. Coherence and measurement in quantum thermodynamics

    Science.gov (United States)

    Kammerlander, P.; Anders, J.

    2016-01-01

    Thermodynamics is a highly successful macroscopic theory widely used across the natural sciences and for the construction of everyday devices, from car engines to solar cells. With thermodynamics predating quantum theory, research now aims to uncover the thermodynamic laws that govern finite size systems which may in addition host quantum effects. Recent theoretical breakthroughs include the characterisation of the efficiency of quantum thermal engines, the extension of classical non-equilibrium fluctuation theorems to the quantum regime and a new thermodynamic resource theory has led to the discovery of a set of second laws for finite size systems. These results have substantially advanced our understanding of nanoscale thermodynamics, however putting a finger on what is genuinely quantum in quantum thermodynamics has remained a challenge. Here we identify information processing tasks, the so-called projections, that can only be formulated within the framework of quantum mechanics. We show that the physical realisation of such projections can come with a non-trivial thermodynamic work only for quantum states with coherences. This contrasts with information erasure, first investigated by Landauer, for which a thermodynamic work cost applies for classical and quantum erasure alike. Repercussions on quantum work fluctuation relations and thermodynamic single-shot approaches are also discussed. PMID:26916503

  10. THERMODYNAMIC MODEL AND VISCOSITY OF SELECTED ZIRCONIA CONTAINING SILICATE GLASSES

    Directory of Open Access Journals (Sweden)

    MÁRIA CHROMČÍKOVÁ

    2013-03-01

    Full Text Available The compositional dependence of viscosity, and viscous flow activation energy of glasses with composition xNa2O∙(15-x K2O∙yCaO∙(10-yZnO∙zZrO2∙(75-zSiO2 (x = 0, 7.5, 15; y = 0, 5, 10; z = 0, 1, 3, 5, 7 was analyzed. The studied glasses were described by the thermodynamic model of Shakhmatkin and Vedishcheva considering the glass as an equilibrium ideal solution of species with stoichiometry given by the composition of stable crystalline phases of respective glass forming system. Viscosity-composition relationships were described by the regression approach considering the viscous flow activation energy and the particular isokome temperature as multilinear function of equilibrium molar amounts of system components. The classical approach where the mole fractions of individual oxides are considered as independent variables was compared with the thermodynamic model. On the basis of statistical analysis there was proved that the thermodynamic model is able to describe the composition property relationships with higher reliability. Moreover, due its better physical justification, thermodynamic model can be even used for predictive purposes.

  11. Thermodynamics of spinning branes and their dual field theories

    DEFF Research Database (Denmark)

    Harmark, Troels; Obers, N. A.

    2000-01-01

    limits are remarkably close and (ii) The tree-level R^4 corrections to the spinning D3-brane generate a decrease in the free energy at strong coupling towards the weak coupling result. We also comment on the generalization to spinning brane bound states and their thermodynamics, which are relevant......-symmetry. The thermodynamics is used to provide two pieces of evidence in favor of a smooth interpolation function between the free energy at weak and strong coupling of the field theory. (i) A computation of the boundaries of stability shows that for the D2, D3, D4, M2 and M5-branes the critical values of Omega/T in the two......We discuss general spinning p-branes of string and M-theory and use their thermodynamics along with the correspondence between near-horizon brane solutions and field theories with 16 supercharges to describe the thermodynamic behavior of these theories in the presence of voltages under the R...

  12. Thermodynamics and H2 Transfer in a Methanogenic, Syntrophic Community

    Science.gov (United States)

    Hamilton, Joshua J.; Calixto Contreras, Montserrat; Reed, Jennifer L.

    2015-01-01

    Microorganisms in nature do not exist in isolation but rather interact with other species in their environment. Some microbes interact via syntrophic associations, in which the metabolic by-products of one species serve as nutrients for another. These associations sustain a variety of natural communities, including those involved in methanogenesis. In anaerobic syntrophic communities, energy is transferred from one species to another, either through direct contact and exchange of electrons, or through small molecule diffusion. Thermodynamics plays an important role in governing these interactions, as the oxidation reactions carried out by the first community member are only possible because degradation products are consumed by the second community member. This work presents the development and analysis of genome-scale network reconstructions of the bacterium Syntrophobacter fumaroxidans and the methanogenic archaeon Methanospirillum hungatei. The models were used to verify proposed mechanisms of ATP production within each species. We then identified additional constraints and the cellular objective function required to match experimental observations. The thermodynamic S. fumaroxidans model could not explain why S. fumaroxidans does not produce H2 in monoculture, indicating that current methods might not adequately estimate the thermodynamics, or that other cellular processes (e.g., regulation) play a role. We also developed a thermodynamic coculture model of the association between the organisms. The coculture model correctly predicted the exchange of both H2 and formate between the two species and suggested conditions under which H2 and formate produced by S. fumaroxidans would be fully consumed by M. hungatei. PMID:26147299

  13. Thermodynamic optimization of a Penrose process: an engineers' approach to black hole thermodynamics

    OpenAIRE

    Bravetti, Alessandro; Gruber, Christine; Lopez-Monsalvo, Cesar S.

    2015-01-01

    In this work we present a new view on the thermodynamics of black holes introducing effects of irreversibility by employing thermodynamic optimization and finite-time thermodynamics. These questions are of importance both in physics and in engineering, combining standard thermodynamics with optimal control theory in order to find optimal protocols and bounds for realistic processes without assuming anything about the microphysics involved. We find general bounds on the maximum work and the ef...

  14. Thermodynamics of spin chains of Haldane-Shastry type and one-dimensional vertex models

    Energy Technology Data Exchange (ETDEWEB)

    Enciso, Alberto [Instituto de Ciencias Matematicas, Consejo Superior de Investigaciones Cientificas, 28049 Madrid (Spain); Finkel, Federico [Departamento de Fisica Teorica II, Universidad Complutense de Madrid, 28040 Madrid (Spain); Gonzalez-Lopez, Artemio, E-mail: artemio@fis.ucm.es [Departamento de Fisica Teorica II, Universidad Complutense de Madrid, 28040 Madrid (Spain)

    2012-11-15

    We study the thermodynamic properties of spin chains of Haldane-Shastry type associated with the A{sub N-1} root system in the presence of a uniform external magnetic field. To this end, we exactly compute the partition function of these models for an arbitrary finite number of spins. We then show that these chains are equivalent to a suitable inhomogeneous classical Ising model in a spatially dependent magnetic field, generalizing the results of Basu-Mallick et al. for the zero magnetic field case. Using the standard transfer matrix approach, we are able to compute in closed form the free energy per site in the thermodynamic limit. We perform a detailed analysis of the chains' thermodynamics in a unified way, with special emphasis on the zero field and zero temperature limits. Finally, we provide a novel interpretation of the thermodynamic quantities of spin chains of Haldane-Shastry type as weighted averages of the analogous quantities over an ensemble of classical Ising models. - Highlights: Black-Right-Pointing-Pointer Partition function of spin chains of Haldane-Shastry type in magnetic field. Black-Right-Pointing-Pointer Equivalence to classical inhomogeneous Ising models. Black-Right-Pointing-Pointer Free energy per site, other thermodynamic quantities in thermodynamic limit. Black-Right-Pointing-Pointer Zero field, zero temperature limits. Black-Right-Pointing-Pointer Thermodynamic equivalence with ensemble of classical Ising models.

  15. A primeira lei da termodinâmica dos processos homogêneos The first law of homogeneous processes thermodynamics

    Directory of Open Access Journals (Sweden)

    Alessandro Ranulfo Lima Nery

    2009-01-01

    Full Text Available Thermodynamics of homogeneous processes, which corresponds to the very special situation in thermodynamics of continuous media, is used to discuss the first law. An important part of this work is the exposition of some typical mathematical errors, frequently found in the traditional presentation of thermodynamics. The concepts of state and process functions are discussed, as well as reverse and reversible processes, temporality and its implications on thermodynamics, energy reservoirs and symmetry. Our proposal is to present the first law by using a time dependent viewpoint coherent with mechanics and the foundations of that viewpoint.

  16. Thermodynamic features of dioxins’ adsorption

    Energy Technology Data Exchange (ETDEWEB)

    Prisciandaro, Marina [Department of Industrial and Information Engineering and of Economics, University of L’Aquila, Viale Giovanni Gronchi 18, L’Aquila 67100 (Italy); Piemonte, Vincenzo, E-mail: v.piemonte@unicampus.it [Faculty of Engineering, University Campus Biomedico of Rome, Via Alvaro del Portillo 21, Rome 00128 (Italy); Mazziotti di Celso, Giuseppe [Faculty of Bioscience, University of Teramo, Via R. Balzarini, 1, 64100 Teramo (Italy); Ronconi, Silvia [Arta Abruzzo, Department of L’Aquila, Bazzano (AQ), 67100 L’Aquila (Italy); Capocelli, Mauro [Faculty of Engineering, University Campus Biomedico of Rome, Via Alvaro del Portillo 21, Rome 00128 (Italy)

    2017-02-15

    Highlights: • We develop the P-T diagram for six PCDD. • We derive theoretical adsorption isotherms according to the Langmuir’s model. • We calculate K and w{sub max} values for several temperatures. • We estimate the adsorption heat with a good agreement with literature data. - Abstract: In this paper, the six more poisonous species among all congeners of dioxin group are taken into account, and the P-T diagram for each of them is developed. Starting from the knowledge of vapour tensions and thermodynamic parameters, the theoretical adsorption isotherms are calculated according to the Langmuir’s model. In particular, the Langmuir isotherm parameters (K and w{sub max}) have been validated through the estimation of the adsorption heat (ΔH{sub ads}), which varies in the range 20–24 kJ/mol, in agreement with literature values. This result will allow to put the thermodynamical basis for a rational design of different process units devoted to dioxins removal.

  17. Bioengineering thermodynamics of biological cells.

    Science.gov (United States)

    Lucia, Umberto

    2015-12-01

    Cells are open complex thermodynamic systems. They can be also regarded as complex engines that execute a series of chemical reactions. Energy transformations, thermo-electro-chemical processes and transports phenomena can occur across the cells membranes. Moreover, cells can also actively modify their behaviours in relation to changes in their environment. Different thermo-electro-biochemical behaviours occur between health and disease states. But, all the living systems waste heat, which is no more than the result of their internal irreversibility. This heat is dissipated into the environment. But, this wasted heat represent also a sort of information, which outflows from the cell toward its environment, completely accessible to any observer. The analysis of irreversibility related to this wasted heat can represent a new approach to study the behaviour of the cells themselves and to control their behaviours. So, this approach allows us to consider the living systems as black boxes and analyze only the inflows and outflows and their changes in relation to the modification of the environment. Therefore, information on the systems can be obtained by analyzing the changes in the cell heat wasted in relation to external perturbations. The bioengineering thermodynamics bases are summarized and used to analyse possible controls of the calls behaviours based on the control of the ions fluxes across the cells membranes.

  18. Thermodynamic indicators for environmental certification.

    Science.gov (United States)

    Panzieri, Margherita; Porcelli, Marcello; Pulselli, Federico Maria

    2002-09-01

    The Earth is an open thermodynamic system, that remains in a steady state far from the equilibrium, through energy and matter exchanges with the surrounding environment. These natural constraints, which prevent the system from maximizing its entropy, are threatened by human action and our ecosystem needs urgent protection. In this viewpoint the environmental certification was born, according to international standards ISO 14001, ISO 14040, and European Regulation EMAS. These are voluntary adhesions to a program of environmental protection by companies, administrations and organizations which, starting from the respect of the existing environmental laws and regulations, decide to further improve their environmental performance. To obtain and maintain certification of a system is necessary to apply some indicators to evaluate its environmental performance and to demonstrate its progressive improvement. Here we propose to use for this purpose the thermodynamic indicators produced from energy analysis by Odum. The case study is Montalcino city (Italy) and energy indicators are used to evaluate environmental performance of this system where exist different activities, from agricultural productions, to tourism. Results show that energy analysis could become a valid standard monitoring method for environmental certification, especially in consideration of its wide application field.

  19. Thermodynamic stability of ligand-protected metal nanoclusters

    Science.gov (United States)

    Taylor, Michael G.; Mpourmpakis, Giannis

    2017-01-01

    Despite the great advances in synthesis and structural determination of atomically precise, thiolate-protected metal nanoclusters, our understanding of the driving forces for their colloidal stabilization is very limited. Currently there is a lack of models able to describe the thermodynamic stability of these ‘magic-number’ colloidal nanoclusters as a function of their atomic-level structural characteristics. Herein, we introduce the thermodynamic stability theory, derived from first principles, which is able to address stability of thiolate-protected metal nanoclusters as a function of the number of metal core atoms and thiolates on the nanocluster shell. Surprisingly, we reveal a fine energy balance between the core cohesive energy and the shell-to-core binding energy that appears to drive nanocluster stabilization. Our theory applies to both charged and neutral systems and captures a large number of experimental observations. Importantly, it opens new avenues for accelerating the discovery of stable, atomically precise, colloidal metal nanoclusters. PMID:28685777

  20. Thermodynamic stability of ligand-protected metal nanoclusters

    Science.gov (United States)

    Taylor, Michael G.; Mpourmpakis, Giannis

    2017-07-01

    Despite the great advances in synthesis and structural determination of atomically precise, thiolate-protected metal nanoclusters, our understanding of the driving forces for their colloidal stabilization is very limited. Currently there is a lack of models able to describe the thermodynamic stability of these `magic-number' colloidal nanoclusters as a function of their atomic-level structural characteristics. Herein, we introduce the thermodynamic stability theory, derived from first principles, which is able to address stability of thiolate-protected metal nanoclusters as a function of the number of metal core atoms and thiolates on the nanocluster shell. Surprisingly, we reveal a fine energy balance between the core cohesive energy and the shell-to-core binding energy that appears to drive nanocluster stabilization. Our theory applies to both charged and neutral systems and captures a large number of experimental observations. Importantly, it opens new avenues for accelerating the discovery of stable, atomically precise, colloidal metal nanoclusters.