First-Year University Chemistry Textbooks' Misrepresentation of Gibbs Energy

Science.gov (United States)

Quilez, Juan

2012-01-01

This study analyzes the misrepresentation of Gibbs energy by college chemistry textbooks. The article reports the way first-year university chemistry textbooks handle the concepts of spontaneity and equilibrium. Problems with terminology are found; confusion arises in the meaning given to [delta]G, [delta][subscript r]G, [delta]G[degrees], and…

Gibbs free energy of formation of lanthanum rhodate by quadrupole mass spectrometer

International Nuclear Information System (INIS)

Prasad, R.; Banerjee, Aparna; Venugopal, V.

2003-01-01

The ternary oxide in the system La-Rh-O is of considerable importance because of its application in catalysis. Phase equilibria in the pseudo-binary system La 2 O 3 -Rh 2 O 3 has been investigated by Shevyakov et. al. Gibbs free energy of LaRhO 3 (s) was determined by Jacob et. al. using a solid state Galvanic cell in the temperature range 890 to 1310 K. No other thermodynamic data were available in the literature. Hence it was decided to determine Gibbs free energy of formation of LaRhO 3 (s) by an independent technique, viz. quadrupole mass spectrometer (QMS) coupled with a Knudsen effusion cell and the results are presented

Proposed Empirical Entropy and Gibbs Energy Based on Observations of Scale Invariance in Open Nonequilibrium Systems.

Science.gov (United States)

Tuck, Adrian F

2017-09-07

There is no widely agreed definition of entropy, and consequently Gibbs energy, in open systems far from equilibrium. One recent approach has sought to formulate an entropy and Gibbs energy based on observed scale invariances in geophysical variables, particularly in atmospheric quantities, including the molecules constituting stratospheric chemistry. The Hamiltonian flux dynamics of energy in macroscopic open nonequilibrium systems maps to energy in equilibrium statistical thermodynamics, and corresponding equivalences of scale invariant variables with other relevant statistical mechanical variables such as entropy, Gibbs energy, and 1/(k Boltzmann T), are not just formally analogous but are also mappings. Three proof-of-concept representative examples from available adequate stratospheric chemistry observations-temperature, wind speed and ozone-are calculated, with the aim of applying these mappings and equivalences. Potential applications of the approach to scale invariant observations from the literature, involving scales from molecular through laboratory to astronomical, are considered. Theoretical support for the approach from the literature is discussed.

Estimates of Gibbs free energies of formation of chlorinated aliphatic compounds

NARCIS (Netherlands)

Dolfing, Jan; Janssen, Dick B.

1994-01-01

The Gibbs free energy of formation of chlorinated aliphatic compounds was estimated with Mavrovouniotis' group contribution method. The group contribution of chlorine was estimated from the scarce data available on chlorinated aliphatics in the literature, and found to vary somewhat according to the

Determination of standard molar Gibbs energy of formation of Sm6UO12(s)

International Nuclear Information System (INIS)

Sahu, Manjulata; Dash, Smruti

2015-01-01

The standard molar Gibbs energies of formation of Sm 6 UO 12 (s) have been measured using an oxygen concentration cell with yttria stabilized zirconia as solid electrolyte. Δ f G o m (T) for Sm 6 UO 12 (s) has been calculated using the measured and required thermodynamic data from the literature. The calculated Gibbs energy expression in the temperature range 899 to 1127 K can be given as: Δ f G o m (Nd 6 UO 12 , s,T)/(±2.3) kJ∙ mol -1 = -6681 +1.099 (T/K) (899-1127 K)(T/K). (author)

Standard Gibbs free energies for transfer of actinyl ions at the aqueous/organic solution interface

International Nuclear Information System (INIS)

Kitatsuji, Yoshihiro; Okugaki, Tomohiko; Kasuno, Megumi; Kubota, Hiroki; Maeda, Kohji; Kimura, Takaumi; Yoshida, Zenko; Kihara, Sorin

2011-01-01

Research highlights: → Standard Gibbs free energies for ion-transfer of tri- to hexavalent actinide ions. → Determination is based on distribution method combined with ion-transfer voltammetry. → Organic solvents examined are nitrobenzene, DCE, benzonitrile, acetophenone and NPOE. → Gibbs free energies of U(VI), Np(VI) and Pu(VI) are similar to each other. → Gibbs free energies of Np(V) is very large, comparing with ordinary monovalent cations. - Abstract: Standard Gibbs free energies for transfer (ΔG tr 0 ) of actinyl ions (AnO 2 z+ ; z = 2 or 1; An: U, Np, or Pu) between an aqueous solution and an organic solution were determined based on distribution method combined with voltammetry for ion transfer at the interface of two immiscible electrolyte solutions. The organic solutions examined were nitrobenzene, 1,2-dichloroethane, benzonitrile, acetophenone, and 2-nitrophenyl octyl ether. Irrespective of the type of organic solutions, ΔG tr 0 of UO 2 2+ ,NpO 2 2+ , and PuO 2 2+ were nearly equal to each other and slightly larger than that of Mg 2+ . The ΔG tr 0 of NpO 2 + was extraordinary large compared with those of ordinary monovalent cations. The dependence of ΔG tr 0 of AnO 2 z+ on the type of organic solutions was similar to that of H + or Mg 2+ . The ΔG tr 0 of An 3+ and An 4+ were also discussed briefly.

Gibbs Free Energy of Formation for Selected Platinum Group Minerals (PGM

Directory of Open Access Journals (Sweden)

Spiros Olivotos

2016-01-01

Full Text Available Thermodynamic data for platinum group (Os, Ir, Ru, Rh, Pd and Pt minerals are very limited. The present study is focused on the calculation of the Gibbs free energy of formation (ΔfG° for selected PGM occurring in layered intrusions and ophiolite complexes worldwide, applying available experimental data on their constituent elements at their standard state (ΔG = G(species − ΔG(elements, using the computer program HSC Chemistry software 6.0. The evaluation of the accuracy of the calculation method was made by the calculation of (ΔGf of rhodium sulfide phases. The calculated values were found to be ingood agreement with those measured in the binary system (Rh + S as a function of temperature by previous authors (Jacob and Gupta (2014. The calculated Gibbs free energy (ΔfG° followed the order RuS2 < (Ir,OsS2 < (Pt, PdS < (Pd, PtTe2, increasing from compatible to incompatible noble metals and from sulfides to tellurides.

A Simple Method to Calculate the Temperature Dependence of the Gibbs Energy and Chemical Equilibrium Constants

Science.gov (United States)

Vargas, Francisco M.

2014-01-01

The temperature dependence of the Gibbs energy and important quantities such as Henry's law constants, activity coefficients, and chemical equilibrium constants is usually calculated by using the Gibbs-Helmholtz equation. Although, this is a well-known approach and traditionally covered as part of any physical chemistry course, the required…

Experimental Determination of Third Derivative of the Gibbs Free Energy, G II

DEFF Research Database (Denmark)

Koga, Yoshikata; Westh, Peter; Inaba, Akira

2010-01-01

We have been evaluating third derivative quantities of the Gibbs free energy, G, by graphically differentiating the second derivatives that are accessible experimentally, and demonstrated their power in elucidating the mixing schemes in aqueous solutions. Here we determine directly one of the third...

Excess Gibbs energy for six binary solid solutions of molecularly simple substances

Energy Technology Data Exchange (ETDEWEB)

Lobo, L J; Staveley, L A.K.

1985-01-01

In this paper we apply the method developed in a previous study of Ar + CH/sub 4/ to the evaluation of the excess Gibbs energy G /SUP E.S/ for solid solutions of two molecularly simple components. The method depends on combining information on the excess Gibbs energy G /SUP E.L/ for the liquid mixture of the two components with a knowledge of the (T, x) solid-liquid phase diagram. Certain thermal properties o the pure substances are also needed. G /SUP E.S/ has been calculated for binary mixtures of Ar + Kr, Kr + CH/sub 4/, CO + N/sub 2/, Kr + Xe, Ar + N/sub 2/, and Ar + CO. In general, but not always, the solid mixtures are more non-ideal than the liquid mixtures of the same composition at the same temperature. Except for the Kr + CH/sub 4/ system, the ratio r = G /SUP E.S/ /G /SUP E.L/ is larger the richer the solution in the component with the smaller molecules.

Gibbs-non-Gibbs transitions and vector-valued integration

NARCIS (Netherlands)

Zuijlen, van W.B.

2016-01-01

This thesis consists of two distinct topics. The first part of the thesis con- siders Gibbs-non-Gibbs transitions. Gibbs measures describe the macro- scopic state of a system of a large number of components that is in equilib- rium. It may happen that when the system is transformed, for example, by

The Concentration Dependence of the (Delta)s Term in the Gibbs Free Energy Function: Application to Reversible Reactions in Biochemistry

Science.gov (United States)

Gary, Ronald K.

2004-01-01

The concentration dependence of (delta)S term in the Gibbs free energy function is described in relation to its application to reversible reactions in biochemistry. An intuitive and non-mathematical argument for the concentration dependence of the (delta)S term in the Gibbs free energy equation is derived and the applicability of the equation to…

A Gibbs Energy Minimization Approach for Modeling of Chemical Reactions in a Basic Oxygen Furnace

Science.gov (United States)

Kruskopf, Ari; Visuri, Ville-Valtteri

2017-12-01

In modern steelmaking, the decarburization of hot metal is converted into steel primarily in converter processes, such as the basic oxygen furnace. The objective of this work was to develop a new mathematical model for top blown steel converter, which accounts for the complex reaction equilibria in the impact zone, also known as the hot spot, as well as the associated mass and heat transport. An in-house computer code of the model has been developed in Matlab. The main assumption of the model is that all reactions take place in a specified reaction zone. The mass transfer between the reaction volume, bulk slag, and metal determine the reaction rates for the species. The thermodynamic equilibrium is calculated using the partitioning of Gibbs energy (PGE) method. The activity model for the liquid metal is the unified interaction parameter model and for the liquid slag the modified quasichemical model (MQM). The MQM was validated by calculating iso-activity lines for the liquid slag components. The PGE method together with the MQM was validated by calculating liquidus lines for solid components. The results were compared with measurements from literature. The full chemical reaction model was validated by comparing the metal and slag compositions to measurements from industrial scale converter. The predictions were found to be in good agreement with the measured values. Furthermore, the accuracy of the model was found to compare favorably with the models proposed in the literature. The real-time capability of the proposed model was confirmed in test calculations.

Gibbs Sampler-Based λ-Dynamics and Rao-Blackwell Estimator for Alchemical Free Energy Calculation.

Science.gov (United States)

Ding, Xinqiang; Vilseck, Jonah Z; Hayes, Ryan L; Brooks, Charles L

2017-06-13

λ-dynamics is a generalized ensemble method for alchemical free energy calculations. In traditional λ-dynamics, the alchemical switch variable λ is treated as a continuous variable ranging from 0 to 1 and an empirical estimator is utilized to approximate the free energy. In the present article, we describe an alternative formulation of λ-dynamics that utilizes the Gibbs sampler framework, which we call Gibbs sampler-based λ-dynamics (GSLD). GSLD, like traditional λ-dynamics, can be readily extended to calculate free energy differences between multiple ligands in one simulation. We also introduce a new free energy estimator, the Rao-Blackwell estimator (RBE), for use in conjunction with GSLD. Compared with the current empirical estimator, the advantage of RBE is that RBE is an unbiased estimator and its variance is usually smaller than the current empirical estimator. We also show that the multistate Bennett acceptance ratio equation or the unbinned weighted histogram analysis method equation can be derived using the RBE. We illustrate the use and performance of this new free energy computational framework by application to a simple harmonic system as well as relevant calculations of small molecule relative free energies of solvation and binding to a protein receptor. Our findings demonstrate consistent and improved performance compared with conventional alchemical free energy methods.

The Role of Shearing Energy and Interfacial Gibbs Free Energy in the Emulsification Mechanism of Waxy Crude Oil

Directory of Open Access Journals (Sweden)

Zhihua Wang

2017-05-01

Full Text Available Crude oil is generally produced with water, and the water cut produced by oil wells is increasingly common over their lifetime, so it is inevitable to create emulsions during oil production. However, the formation of emulsions presents a costly problem in surface process particularly, both in terms of transportation energy consumption and separation efficiency. To deal with the production and operational problems which are related to crude oil emulsions, especially to ensure the separation and transportation of crude oil-water systems, it is necessary to better understand the emulsification mechanism of crude oil under different conditions from the aspects of bulk and interfacial properties. The concept of shearing energy was introduced in this study to reveal the driving force for emulsification. The relationship between shearing stress in the flow field and interfacial tension (IFT was established, and the correlation between shearing energy and interfacial Gibbs free energy was developed. The potential of the developed correlation model was validated using the experimental and field data on emulsification behavior. It was also shown how droplet deformation could be predicted from a random deformation degree and orientation angle. The results indicated that shearing energy as the energy produced by shearing stress working in the flow field is the driving force activating the emulsification behavior. The deformation degree and orientation angle of dispersed phase droplet are associated with the interfacial properties, rheological properties and the experienced turbulence degree. The correlation between shearing stress and IFT can be quantified if droplet deformation degree vs. droplet orientation angle data is available. When the water cut is close to the inversion point of waxy crude oil emulsion, the interfacial Gibbs free energy change decreased and the shearing energy increased. This feature is also presented in the special regions where

Molar Surface Gibbs Energy of the Aqueous Solution of Ionic Liquid [C4mim][Oac

Institute of Scientific and Technical Information of China (English)

TONG Jing; ZHENG Xu; TONG Jian; QU Ye; LIU Lu; LI Hui

2017-01-01

The values of density and surface tension for aqueous solution of ionic liquid(IL) 1-butyl-3-methylimidazolium acetate([C4mim][OAc]) with various molalities were measured in the range of 288.15-318.15 K at intervals of 5 K.On the basis of thermodynamics,a semi-empirical model-molar surface Gibbs energy model of the ionic liquid solution that could be used to predict the surface tension or molar volume of solutions was put forward.The predicted values of the surface tension for aqueous [C4im][OAc] and the corresponding experimental ones were highly correlated and extremely similar.In terms of the concept of the molar Gibbs energy,a new E(o)tv(o)s equation was obtained and each parameter of the new equation has a clear physical meaning.

Chemical Disequilibria and Sources of Gibbs Free Energy Inside Enceladus

Science.gov (United States)

Zolotov, M. Y.

2010-12-01

Earth, Mars and Europa, the moon may have no (or very limited [4]) potential for sulfate reduction. Despite nutrient (C, N, P and S) and metal (e.g. Fe, Ni) rich environments and multiple sources of Gibbs free energy during aqueous episode(s), putative life on Enceladus [4] would have adapted to survive in low water activity alkaline brines rich in ammonia, methanol and organic liquids at temperature >150-170 K. The comet-like abundances of major plume gases and apparent redox disequilibria in aquatic systems are consistent with a minimal influence of aqueous processes on endogenic chemical reactions and may indicate abiotic interior. Alternatively, plume gases may represent never melted primordial parcels of the icy shell, while the deeper interior could contain altered species transformed in abiotic and/or biological processes. Refs: [1] Waite J. et al. (2009) Nature 460, 487-490. [2] Postberg F. et al. (2009) Nature 459, 1098-1101. [3] Hansen C. et al. (2010) 38th COSPAR Sci. Assembly. [4] McKay C. et al. (2008) Astrobiology 8, 909-919.

The thermodynamic properties of the upper continental crust: Exergy, Gibbs free energy and enthalpy

International Nuclear Information System (INIS)

Valero, Alicia; Valero, Antonio; Vieillard, Philippe

2012-01-01

This paper shows a comprehensive database of the thermodynamic properties of the most abundant minerals of the upper continental crust. For those substances whose thermodynamic properties are not listed in the literature, their enthalpy and Gibbs free energy are calculated with 11 different estimation methods described in this study, with associated errors of up to 10% with respect to values published in the literature. Thanks to this procedure we have been able to make a first estimation of the enthalpy, Gibbs free energy and exergy of the bulk upper continental crust and of each of the nearly 300 most abundant minerals contained in it. Finally, the chemical exergy of the continental crust is compared to the exergy of the concentrated mineral resources. The numbers obtained indicate the huge chemical exergy wealth of the crust: 6 × 10 6 Gtoe. However, this study shows that approximately only 0.01% of that amount can be effectively used by man.

The Gibbs Energy Basis and Construction of Boiling Point Diagrams in Binary Systems

Science.gov (United States)

Smith, Norman O.

2004-01-01

An illustration of how excess Gibbs energies of the components in binary systems can be used to construct boiling point diagrams is given. The underlying causes of the various types of behavior of the systems in terms of intermolecular forces and the method of calculating the coexisting liquid and vapor compositions in boiling point diagrams with…

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

International Nuclear Information System (INIS)

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

1980-01-01

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

Excess Gibbs Energy for Ternary Lattice Solutions of Nonrandom Mixing

Energy Technology Data Exchange (ETDEWEB)

Jung, Hae Young [DukSung Womens University, Seoul (Korea, Republic of)

2008-12-15

It is assumed for three components lattice solution that the number of ways of arranging particles randomly on the lattice follows a normal distribution of a linear combination of N{sub 12}, N{sub 23}, N{sub 13} which are the number of the nearest neighbor interactions between different molecules. It is shown by random number simulations that this assumption is reasonable. From this distribution, an approximate equation for the excess Gibbs energy of three components lattice solution is derived. Using this equation, several liquid-vapor equilibria are calculated and compared with the results from other equations.

Extension of Gibbs-Duhem equation including influences of external fields

Science.gov (United States)

Guangze, Han; Jianjia, Meng

2018-03-01

Gibbs-Duhem equation is one of the fundamental equations in thermodynamics, which describes the relation among changes in temperature, pressure and chemical potential. Thermodynamic system can be affected by external field, and this effect should be revealed by thermodynamic equations. Based on energy postulate and the first law of thermodynamics, the differential equation of internal energy is extended to include the properties of external fields. Then, with homogeneous function theorem and a redefinition of Gibbs energy, a generalized Gibbs-Duhem equation with influences of external fields is derived. As a demonstration of the application of this generalized equation, the influences of temperature and external electric field on surface tension, surface adsorption controlled by external electric field, and the derivation of a generalized chemical potential expression are discussed, which show that the extended Gibbs-Duhem equation developed in this paper is capable to capture the influences of external fields on a thermodynamic system.

Use of linear free energy relationship to predict Gibbs free energies of formation of pyrochlore phases (CaMTi2O7)

International Nuclear Information System (INIS)

Xu, H.; Wang, Y.

1999-01-01

In this letter, a linear free energy relationship is used to predict the Gibbs free energies of formation of crystalline phases of pyrochlore and zirconolite families with stoichiometry of MCaTi 2 O 7 (or, CaMTi 2 O 7 ,) from the known thermodynamic properties of aqueous tetravalent cations (M 4+ ). The linear free energy relationship for tetravalent cations is expressed as ΔG f,M v X 0 =a M v X ΔG n,M 4+ 0 +b M v X +β M v X r M 4+ , where the coefficients a M v X , b M v X , and β M v X characterize a particular structural family of M v X, r M 4+ is the ionic radius of M 4+ cation, ΔG f,M v X 0 is the standard Gibbs free energy of formation of M v X, and ΔG n,M 4+ 0 is the standard non-solvation energy of cation M 4+ . The coefficients for the structural family of zirconolite with the stoichiometry of M 4+ CaTi 2 O 7 are estimated to be: a M v X =0.5717, b M v X =-4284.67 (kJ/mol), and β M v X =27.2 (kJ/mol nm). The coefficients for the structural family of pyrochlore with the stoichiometry of M 4+ CaTi 2 O 7 are estimated to be: a M v X =0.5717, b M v X =-4174.25 (kJ/mol), and β M v X =13.4 (kJ/mol nm). Using the linear free energy relationship, the Gibbs free energies of formation of various zirconolite and pyrochlore phases are calculated. (orig.)

Oxygen concentration cell for the measurements of the standard molar Gibbs energy of formation of Nd6UO12(s)

International Nuclear Information System (INIS)

Sahu, Manjulata; Dash, Smruti

2011-01-01

The standard molar Gibbs energies of formation of Nd 6 UO 12 (s) have been measured using an oxygen concentration cell with yttria stabilized zirconia as solid electrolyte. Δ f G m o (T) for Nd 6 UO 12 (s) has been calculated using the measured and required thermodynamic data from the literature. The calculated Gibbs energy expression can be given as: Δ f G m o (Nd 6 UO 12 , s,T)/(± 2.3) kJmol -1 = -6660.1+1.0898 (T/K). (author)

Gibbs Free Energy of Hydrolytic Water Molecule in Acyl-Enzyme Intermediates of a Serine Protease: A Potential Application for Computer-Aided Discovery of Mechanism-Based Reversible Covalent Inhibitors.

Science.gov (United States)

Masuda, Yosuke; Yamaotsu, Noriyuki; Hirono, Shuichi

2017-01-01

In order to predict the potencies of mechanism-based reversible covalent inhibitors, the relationships between calculated Gibbs free energy of hydrolytic water molecule in acyl-trypsin intermediates and experimentally measured catalytic rate constants (k cat ) were investigated. After obtaining representative solution structures by molecular dynamics (MD) simulations, hydration thermodynamics analyses using WaterMap™ were conducted. Consequently, we found for the first time that when Gibbs free energy of the hydrolytic water molecule was lower, logarithms of k cat were also lower. The hydrolytic water molecule with favorable Gibbs free energy may hydrolyze acylated serine slowly. Gibbs free energy of hydrolytic water molecule might be a useful descriptor for computer-aided discovery of mechanism-based reversible covalent inhibitors of hydrolytic enzymes.

Extrapolation procedures for calculating high-temperature gibbs free energies of aqueous electrolytes

International Nuclear Information System (INIS)

Tremaine, P.R.

1979-01-01

Methods for calculating high-temprature Gibbs free energies of mononuclear cations and anions from room-temperature data are reviewed. Emphasis is given to species required for oxide solubility calculations relevant to mass transport situations in the nuclear industry. Free energies predicted by each method are compared to selected values calculated from recently reported solubility studies and other literature data. Values for monatomic ions estimated using the assumption anti C 0 p(T) = anti C 0 p(298) agree best with experiment to 423 K. From 423 K to 523 K, free energies from an electrostatic model for ion hydration are more accurate. Extrapolations for hydrolyzed species are limited by a lack of room-temperature entropy data and expressions for estimating these entropies are discussed. (orig.) [de

Standard Gibbs energies of formation and equilibrium constants from ab-initio calculations: Covalent dimerization of NO2 and synthesis of NH3

International Nuclear Information System (INIS)

Awasthi, Neha; Ritschel, Thomas; Lipowsky, Reinhard; Knecht, Volker

2013-01-01

Highlights: • ΔG and K eq for NO 2 dimerization and NH 3 synthesis calculated via ab-initio methods. • Vis-á-vis experiments, W1 and CCSD(T) are accurate and G3B3 also does quite well. • CBS-APNO most accurate for NH 3 reaction but shows limitations in modeling NO 2 . • Temperature dependence of ΔG and K eq is calculated for the NH 3 reaction. • Good agreement of calculated K eq with experiments and the van’t Hoff approximation. -- Abstract: Standard quantum chemical methods are used for accurate calculation of thermochemical properties such as enthalpies of formation, entropies and Gibbs energies of formation. Equilibrium reactions are widely investigated and experimental measurements often lead to a range of reaction Gibbs energies and equilibrium constants. It is useful to calculate these equilibrium properties from quantum chemical methods in order to address the experimental differences. Furthermore, most standard calculation methods differ in accuracy and feasibility of the system size. Hence, a systematic comparison of equilibrium properties calculated with different numerical algorithms would provide a useful reference. We select two well-known gas phase equilibrium reactions with small molecules: covalent dimer formation of NO 2 (2NO 2 ⇌ N 2 O 4 ) and the synthesis of NH 3 (N 2 + 3 H 2 ⇌ 2NH 3 ). We test four quantum chemical methods denoted by G3B3, CBS-APNO, W1 and CCSD(T) with aug-cc-pVXZ basis sets (X = 2, 3, and 4), to obtain thermochemical data for NO 2 , N 2 O 4 , and NH 3 . The calculated standard formation Gibbs energies Δ f G° are used to calculate standard reaction Gibbs energies Δ r G° and standard equilibrium constants K eq for the two reactions. Standard formation enthalpies Δ f H° are calculated in a more reliable way using high-level methods such as W1 and CCSD(T). Standard entropies S° for the molecules are calculated well within the range of experiments for all methods, however, the values of standard formation

Using Graphs of Gibbs Energy versus Temperature in General Chemistry Discussions of Phase Changes and Colligative Properties

Science.gov (United States)

Hanson, Robert M.; Riley, Patrick; Schwinefus, Jeff; Fischer, Paul J.

2008-01-01

The use of qualitative graphs of Gibbs energy versus temperature is described in the context of chemical demonstrations involving phase changes and colligative properties at the general chemistry level. (Contains 5 figures and 1 note.)

Solubility and Standard Gibb's energies of transfer of alkali metal perchlorates, tetramethyl- and tetraethylammonium from water to aqua-acetone solvents

International Nuclear Information System (INIS)

Kireev, A.A.; Pak, T.G.; Bezuglyj, V.D.

1996-01-01

Solubilities of KClO 4 , RbClO 4 , CsClO 4 , (CH 3 ) 4 NClO 4 , (C 2 M 5 ) 4 NClO 4 in water and water-acetone mixtures are determined by the method of isothermal saturation at 298.15 K. Dissociation constants of alkali metal perchlorates are found by conductometric method. Solubility products and standard Gibbs energies of transfer of corresponding electrolytes from water into water-acetone solvents are calculated. The character of transfer Gibbs energy dependence on solvent composition is explained by preferred solvation of cations by acetone molecules and anions-by water molecules. Features of tetraalkyl ammonium ions are explained by large changes in energy of cavity formation for these ions

Solid oxide galvanic cell for determination of Gibbs energy of formation of Tb6UO12(s)

International Nuclear Information System (INIS)

Sahu, Manjulata; Dash, Smruti

2013-01-01

Citrate-nitrate combustion method was used to synthesise Tb 6 UO 12 (s). Gibbs energy of formation of Tb 6 UO 12 (s) was measured using solid oxide galvanic cell in the temperature range 957-1175 K. (author)

Josiah Willard Gibbs

Indian Academy of Sciences (India)

The younger Gibbs grew up in the liberal and academic atmos- phere at Yale, where .... research in the premier European universities at the time when a similar culture ... tion in obscure journals, Gibbs' work did not receive wide recognition in ...

Calculation of Gibbs energy of Zr-Al-Ni, Zr-Al-Cu, Al-Ni-Cu and Zr-Al-Ni-Cu liquid alloys based on quasiregular solution model

International Nuclear Information System (INIS)

Li, H.Q.; Yang, Y.S.; Tong, W.H.; Wang, Z.Y.

2007-01-01

With the effects of electronic structure and atomic size being introduced, the mixing enthalpy as well as the Gibbs energy of the ternary Zr-Al-Cu, Ni-Al-Cu, Zr-Ni-Al and quaternary Zr-Al-Ni-Cu systems are calculated based on quasiregular solution model. The computed results agree well with the experimental data. The sequence of Gibbs energies of different systems is: G Zr-Al-Ni-Cu Zr-Al-Ni Zr-Al-Cu Cu-Al-Ni . To Zr-Al-Cu, Ni-Al-Cu and Zr-Ni-Al, the lowest Gibbs energy locates in the composition range of X Zr 0.39-0.61, X Al = 0.38-0.61; X Ni = 0.39-0.61, X Al = 0.38-0.60 and X Zr = 0.32-0.67, X Al = 0.32-0.66, respectively. And to the Zr-Ni-Al-Cu system with 66.67% Zr, the lowest Gibbs energy is obtained in the region of X Al = 0.63-0.80, X Ni = 0.14-0.24

Standard molar Gibbs free energy of formation of URh3(s)

International Nuclear Information System (INIS)

Prasad, Rajendra; Sayi, Y.S.; Radhakrishna, J.; Yadav, C.S.; Shankaran, P.S.; Chhapru, G.C.

1992-01-01

Equilibrium partial pressures of CO(g) over the system (UO 2 (s) + C(s) + Rh(s) + URh 3 (s)) were measured in the temperature range 1327 - 1438 K. Standard Gibbs molar free energy of formation of URh 3 (Δ f G o m ) in the above temperature range can be expressed as Δ f G o m (URh 3 ,s,T)+-3.0(kJ/mol)= -348.165 + 0.03144 T(K). The second and third law enthalpy of formation, ΔfH o m (URh 3 ,s,298.15 K) are (-318.4 +- 3.0) and (298.3 +- 2.5) kJ/mol respectively. (author). 7 refs., 3 tabs

A simple approach to the solvent reorganisation Gibbs free energy in electron transfer reactions of redox metalloproteins

DEFF Research Database (Denmark)

Ulstrup, Jens

1999-01-01

We discuss a simple model for the environmental reorganisation Gibbs free energy, E-r, in electron transfer between a metalloprotein and a small reaction partner. The protein is represented as a dielectric globule with low dielectric constant, the metal centres as conducting spheres, all embedded...

Direct measurements of the Gibbs free energy of OH using a CW tunable laser

Science.gov (United States)

Killinger, D. K.; Wang, C. C.

1979-01-01

The paper describes an absorption measurement for determining the Gibbs free energy of OH generated in a mixture of water and oxygen vapor. These measurements afford a direct verification of the accuracy of thermochemical data of H2O at high temperatures and pressures. The results indicate that values for the heat capacity of H2O obtained through numerical computations are correct within an experimental uncertainty of 0.15 cal/mole K.

Coefficients of interphase distribution and Gibbs energy of the transfer of nicotinic acid from water into aqueous solutions of ethanol and dimethylsulfoxide

Science.gov (United States)

Grazhdan, K. V.; Gamov, G. A.; Dushina, S. V.; Sharnin, V. A.

2012-11-01

Coefficients of the interphase distribution of nicotinic acid are determined in aqueous solution systems of ethanol-hexane and DMSO-hexane at 25.0 ± 0.1°C. They are used to calculate the Gibbs energy of the transfer of nicotinic acid from water into aqueous solutions of ethanol and dimethylsulfoxide. The Gibbs energy values for the transfer of the molecular and zwitterionic forms of nicotinic acid are obtained by means of UV spectroscopy. The diametrically opposite effect of the composition of binary solvents on the transfer of the molecular and zwitterionic forms of nicotinic acid is noted.

Generalized Gibbs distribution and energy localization in the semiclassical FPU problem

Science.gov (United States)

Hipolito, Rafael; Danshita, Ippei; Oganesyan, Vadim; Polkovnikov, Anatoli

2011-03-01

We investigate dynamics of the weakly interacting quantum mechanical Fermi-Pasta-Ulam (qFPU) model in the semiclassical limit below the stochasticity threshold. Within this limit we find that initial quantum fluctuations lead to the damping of FPU oscillations and relaxation of the system to a slowly evolving steady state with energy localized within few momentum modes. We find that in large systems this state can be described by the generalized Gibbs ensemble (GGE), with the Lagrange multipliers being very weak functions of time. This ensembles gives accurate description of the instantaneous correlation functions, both quadratic and quartic. Based on these results we conjecture that GGE generically appears as a prethermalized state in weakly non-integrable systems.

Quantum Gibbs Samplers: The Commuting Case

Science.gov (United States)

Kastoryano, Michael J.; Brandão, Fernando G. S. L.

2016-06-01

We analyze the problem of preparing quantum Gibbs states of lattice spin Hamiltonians with local and commuting terms on a quantum computer and in nature. Our central result is an equivalence between the behavior of correlations in the Gibbs state and the mixing time of the semigroup which drives the system to thermal equilibrium (the Gibbs sampler). We introduce a framework for analyzing the correlation and mixing properties of quantum Gibbs states and quantum Gibbs samplers, which is rooted in the theory of non-commutative {mathbb{L}_p} spaces. We consider two distinct classes of Gibbs samplers, one of them being the well-studied Davies generator modelling the dynamics of a system due to weak-coupling with a large Markovian environment. We show that their spectral gap is independent of system size if, and only if, a certain strong form of clustering of correlations holds in the Gibbs state. Therefore every Gibbs state of a commuting Hamiltonian that satisfies clustering of correlations in this strong sense can be prepared efficiently on a quantum computer. As concrete applications of our formalism, we show that for every one-dimensional lattice system, or for systems in lattices of any dimension at temperatures above a certain threshold, the Gibbs samplers of commuting Hamiltonians are always gapped, giving an efficient way of preparing the associated Gibbs states on a quantum computer.

Gibbs free energy of formation of UPb(s) compound

International Nuclear Information System (INIS)

Samui, Pradeep; Agarwal, Renu; Mishra, Ratikanta

2012-01-01

Liquid lead and lead-bismuth eutectic (LBE) are being explored as primary candidates for coolants in accelerator driven systems and in advanced nuclear reactors due to their favorable thermo-physical and chemical properties. They are also proposed to be used as spallation neutron source in ADS Reactor Systems. However, corrosion of structural materials (i.e. steel) presents a critical challenge for the use of liquid lead or LBE in advanced nuclear reactors. The interactions of liquid lead or LBE with clad and fuel is of great scientific and technological importance in the development of advanced nuclear reactors. Clad failure/breach can lead to reaction of coolant elements with fuel components. Thus the study of fuel-coolant interaction of U with Pb/Bi is important. The paper deals with the determination of Gibbs free energy of formation of U-rich phase i.e. UPb in Pb-U system, employing Knudsen effusion mass loss technique

Use of linear free energy relationship to predict Gibbs free energies of formation of zirconolite phases (MZrTi2O7 and MHfTi2O7)

International Nuclear Information System (INIS)

Xu, H.

1999-01-01

In this letter, the Sverjensky-Molling equation derived from a linear free energy relationship is used to calculate the Gibbs free energies of formation of zirconolite crystalline phases (MZrTi 2 O 7 and MHfTi 2 O 7 ) from the known thermodynamic properties of the corresponding aqueous divalent cations (M 2+ ). Sverjensky-Molling equation is expressed as ΔG 0 f,M v X =a M v X ΔG 0 n,M 2+ +b M v X +β M v X r M 2+ , where the coefficients a M v X , b M v X , and β M v X characterize a particular structural family of M v X, r M 2+ is the ionic radius of M 2+ cation, ΔG f,M v X 0 is the standard Gibbs free energy of formation of M v X, and ΔG 0 n,M 2+ is the standard non-solvation energy of cation M 2+ . This relationship can be used to predict the Gibbs free energies of formation of various fictive phases (such as BaZrTi 2 O 7 , SrZrTi 2 O 7 , PbZrTi 2 O 7 , etc.) that may form solid solution with CaZrTi 2 O 7 in actual Synroc-based nuclear waste forms. Based on obtained linear free energy relationships, it is predicted that large cations (e.g., Ba and Ra) prefer to be in perovskite structure, and small cations (e.g., Ca, Zn, and Cd) prefer to be in zirconolite structure. (orig.)

Gibbs energies of formation of zircon (ZrSiO4), thorite (ThSiO4), and phenacite (Be2SiO4)

International Nuclear Information System (INIS)

Schuiling, R.D.; Vergouwen, L.; Rijst, H. van der

1976-01-01

Zircon, thorite, and phenacite are very refractory compounds which do not yield to solution calorimetry. In In order to obtain approximate Gibbs energies of formation for these minerals, their reactions with a number of silica-undersaturated compounds (silicates or oxides) were studied. Conversely baddeleyite (ZrO 2 ), thorianite (ThO 2 ), and bromellite (BeO) were reacted with the appropriate silicates. As the Gibbs energies of reaction of the undersaturated compounds with SiO 2 are known, the experiments yield the following data: Δ G 298 , 1 /sub bar/ 0 = -459.02 +- 1.04 kcal for zircon, -489.67 +- 1.04 for thorite, and -480.20 +- 1.01 for phenacite

Size and shape dependent Gibbs free energy and phase stability of titanium and zirconium nanoparticles

International Nuclear Information System (INIS)

Xiong Shiyun; Qi Weihong; Huang Baiyun; Wang Mingpu; Li Yejun

2010-01-01

The Debye model of Helmholtz free energy for bulk material is generalized to Gibbs free energy (GFE) model for nanomaterial, while a shape factor is introduced to characterize the shape effect on GFE. The structural transitions of Ti and Zr nanoparticles are predicted based on GFE. It is further found that GFE decreases with the shape factor and increases with decreasing of the particle size. The critical size of structural transformation for nanoparticles goes up as temperature increases in the absence of change in shape factor. For specified temperature, the critical size climbs up with the increase of shape factor. The present predictions agree well with experiment values.

Gibbs free-energy difference between the glass and crystalline phases of a Ni-Zr alloy

Science.gov (United States)

Ohsaka, K.; Trinh, E. H.; Holzer, J. C.; Johnson, W. L.

1993-01-01

The heats of eutectic melting and devitrification, and the specific heats of the crystalline, glass, and liquid phases have been measured for a Ni24Zr76 alloy. The data are used to calculate the Gibbs free-energy difference, Delta G(AC), between the real glass and the crystal on an assumption that the liquid-glass transition is second order. The result shows that Delta G(AC) continuously increases as the temperature decreases in contrast to the ideal glass case where Delta G(AC) is assumed to be independent of temperature.

Gibbs free energy of reactions involving SiC, Si3N4, H2, and H2O as a function of temperature and pressure

Science.gov (United States)

Isham, M. A.

1992-01-01

Silicon carbide and silicon nitride are considered for application as structural materials and coating in advanced propulsion systems including nuclear thermal. Three-dimensional Gibbs free energy were constructed for reactions involving these materials in H2 and H2/H2O. Free energy plots are functions of temperature and pressure. Calculations used the definition of Gibbs free energy where the spontaneity of reactions is calculated as a function of temperature and pressure. Silicon carbide decomposes to Si and CH4 in pure H2 and forms a SiO2 scale in a wet atmosphere. Silicon nitride remains stable under all conditions. There was no apparent difference in reaction thermodynamics between ideal and Van der Waals treatment of gaseous species.

Notes on the development of the gibbs potential; Sur le developpement du potentiel de gibbs

Energy Technology Data Exchange (ETDEWEB)

Bloch, C; Dominicis, C de [Commissariat a l' Energie Atomique, Saclay (France).Centre d' Etudes Nucleaires

1959-07-01

A short account is given of some recent work on the perturbation expansion of the Gibbs potential of quantum statistical mechanics. (author) [French] Expose en resume de quelques travaux sur le developpement dans la theorie des perturbations du potentiel de Gibbs de la Mecanique Statistique. (auteur)

Size Fluctuations of Near Critical Nuclei and Gibbs Free Energy for Nucleation of BDA on Cu(001)

Science.gov (United States)

Schwarz, Daniel; van Gastel, Raoul; Zandvliet, Harold J. W.; Poelsema, Bene

2012-07-01

We present a low-energy electron microscopy study of nucleation and growth of BDA on Cu(001) at low supersaturation. At sufficiently high coverage, a dilute BDA phase coexists with c(8×8) crystallites. The real-time microscopic information allows a direct visualization of near-critical nuclei, determination of the supersaturation and the line tension of the crystallites, and, thus, derivation of the Gibbs free energy for nucleation. The resulting critical nucleus size nicely agrees with the measured value. Nuclei up to 4-6 times larger still decay with finite probability, urging reconsideration of the classic perception of a critical nucleus.

Geometric and Texture Inpainting by Gibbs Sampling

DEFF Research Database (Denmark)

Gustafsson, David Karl John; Pedersen, Kim Steenstrup; Nielsen, Mads

2007-01-01

. In this paper we use the well-known FRAME (Filters, Random Fields and Maximum Entropy) for inpainting. We introduce a temperature term in the learned FRAME Gibbs distribution. By sampling using different temperature in the FRAME Gibbs distribution, different contents of the image are reconstructed. We propose...... a two step method for inpainting using FRAME. First the geometric structure of the image is reconstructed by sampling from a cooled Gibbs distribution, then the stochastic component is reconstructed by sample froma heated Gibbs distribution. Both steps in the reconstruction process are necessary...

Thermodynamics of Micellar Systems : Comparison of Mass Action and Phase Equilibrium Models for the Calculation of Standard Gibbs Energies of Micelle Formation

NARCIS (Netherlands)

Blandamer, Michael J.; Cullis, Paul M.; Soldi, L. Giorgio; Engberts, Jan B.F.N.; Kacperska, Anna; Os, Nico M. van

1995-01-01

Micellar colloids are distinguished from other colloids by their association-dissociation equilibrium in solution between monomers, counter-ions and micelles. According to classical thermodynamics, the standard Gibbs energy of formation of micelles at fixed temperature and pressure can be related to

Gibbs free energy of transfer of a methylene group on {UCON + (sodium or potassium) phosphate salts} aqueous two-phase systems: Hydrophobicity effects

International Nuclear Information System (INIS)

Silverio, Sara C.; Rodriguez, Oscar; Teixeira, Jose A.; Macedo, Eugenia A.

2010-01-01

The Gibbs free energy of transfer of a suitable hydrophobic probe can be regarded as a measure of the relative hydrophobicity of the different phases. The methylene group (CH 2 ) can be considered hydrophobic, and thus be a suitable probe for hydrophobicity. In this work, the partition coefficients of a series of five dinitrophenylated-amino acids were experimentally determined, at 23 o C, in three different tie-lines of the biphasic systems: (UCON + K 2 HPO 4 ), (UCON + potassium phosphate buffer, pH 7), (UCON + KH 2 PO 4 ), (UCON + Na 2 HPO 4 ), (UCON + sodium phosphate buffer, pH 7), and (UCON + NaH 2 PO 4 ). The Gibbs free energy of transfer of CH 2 units were calculated from the partition coefficients and used to compare the relative hydrophobicity of the equilibrium phases. The largest relative hydrophobicity was found for the ATPS formed by dihydrogen phosphate salts.

Effects of thermal fluctuations on non-minimal regular magnetic black hole

International Nuclear Information System (INIS)

Jawad, Abdul; Shahzad, M.U.

2017-01-01

We analyze the effects of thermal fluctuations on a regular black hole (RBH) of the non-minimal Einstein-Yang-Mill theory with gauge field of magnetic Wu-Yang type and a cosmological constant. We consider the logarithmic corrected entropy in order to analyze the thermal fluctuations corresponding to non-minimal RBH thermodynamics. In this scenario, we develop various important thermodynamical quantities, such as entropy, pressure, specific heats, Gibb's free energy and Helmholtz free energy. We investigate the first law of thermodynamics in the presence of logarithmic corrected entropy and non-minimal RBH. We also discuss the stability of this RBH using various frameworks such as the γ factor (the ratio of heat capacities), phase transition, grand canonical ensemble and canonical ensemble. It is observed that the non-minimal RBH becomes globally and locally more stable if we increase the value of the cosmological constant. (orig.)

Effects of thermal fluctuations on non-minimal regular magnetic black hole

Energy Technology Data Exchange (ETDEWEB)

Jawad, Abdul [COMSATS Institute of Information Technology, Department of Mathematics, Lahore (Pakistan); Shahzad, M.U. [COMSATS Institute of Information Technology, Department of Mathematics, Lahore (Pakistan); University of Central Punjab, CAMS, UCP Business School, Lahore (Pakistan)

2017-05-15

We analyze the effects of thermal fluctuations on a regular black hole (RBH) of the non-minimal Einstein-Yang-Mill theory with gauge field of magnetic Wu-Yang type and a cosmological constant. We consider the logarithmic corrected entropy in order to analyze the thermal fluctuations corresponding to non-minimal RBH thermodynamics. In this scenario, we develop various important thermodynamical quantities, such as entropy, pressure, specific heats, Gibb's free energy and Helmholtz free energy. We investigate the first law of thermodynamics in the presence of logarithmic corrected entropy and non-minimal RBH. We also discuss the stability of this RBH using various frameworks such as the γ factor (the ratio of heat capacities), phase transition, grand canonical ensemble and canonical ensemble. It is observed that the non-minimal RBH becomes globally and locally more stable if we increase the value of the cosmological constant. (orig.)

Gibb's energy and intermolecular free length of 'Borassus Flabellifier' (BF) and Adansonia digitata (AnD) aqueous binary mixture

International Nuclear Information System (INIS)

Phadke, Sushil; Shrivastava, Bhakt Darshan; Ujle, S K; Mishra, Ashutosh; Dagaonkar, N

2014-01-01

One of the potential driving forces behind a chemical reaction is favourable a new quantity known as the Gibbs free energy (G) of the system, which reflects the balance between these forces. Ultrasonic velocity and absorption measurements in liquids and liquid mixtures find extensive application to study the nature of intermolecular forces. Ultrasonic velocity measurements have been successfully employed to detect weak and strong molecular interactions present in binary and ternary liquid mixtures. After measuring the density and ultrasonic velocity of aqueous solution of 'Borassus Flabellifier' BF and Adansonia digitata And, we calculated Gibb's energy and intermolecular free length. The velocity of ultrasonic waves was measured, using a multi-frequency ultrasonic interferometer with a high degree of accuracy operating Model M-84 by M/s Mittal Enterprises, New Delhi, at a fixed frequency of 2 MHz. Natural sample 'Borassus Flabellifier' BF fruit pulp and Adansonia digitata AnD powder was collected from Dhar, District of MP, India for this study.

Standard enthalpy, entropy and Gibbs free energy of formation of «A» type carbonate phosphocalcium hydroxyapatites

International Nuclear Information System (INIS)

Jebri, Sonia; Khattech, Ismail; Jemal, Mohamed

2017-01-01

Highlights: • A-type carbonate hydroxyapatites with 0 ⩽ x ⩽ 1 were prepared and characterized by DRX, IR spectroscopy and CHN analysis. • The heat of solution was measured in 9 wt% HNO 3 using an isoperibol calorimeter. • The standard enthalpy of formation was determined by thermochemical cycle. • Gibbs free energy has been deduced by estimating standard entropy of formation. • Carbonatation increases the stability till x = 0.6 mol. - Abstract: « A » type carbonate phosphocalcium hydroxyapatites having the general formula Ca 10 (PO 4 ) 6 (OH) (2-2x) (CO 3 ) x with 0 ⩽ x ⩽ 1, were prepared by solid gas reaction in the temperature range of 700–1000 °C. The obtained materials were characterized by X-ray diffraction and infrared spectroscopy. The carbonate content has been determined by C–H–N analysis. The heat of solution of these products was measured at T = 298 K in 9 wt% nitric acid solution using an isoperibol calorimeter. A thermochemical cycle was proposed and complementary experiences were performed in order to access to the standard enthalpies of formation of these phosphates. The results were compared to those previously obtained on apatites containing strontium and barium and show a decrease with the carbonate amount introduced in the lattice. This quantity becomes more negative as the ratio of substitution increases. Estimation of the entropy of formation allowed the determination of standard Gibbs free energy of formation of these compounds. The study showed that the substitution of hydroxyl by carbonate ions contributes to the stabilisation of the apatite structure.

Gibbs free energy difference between the undercooled liquid and the beta phase of a Ti-Cr alloy

Science.gov (United States)

Ohsaka, K.; Trinh, E. H.; Holzer, J. C.; Johnson, W. L.

1992-01-01

The heat of fusion and the specific heats of the solid and liquid have been experimentally determined for a Ti60Cr40 alloy. The data are used to evaluate the Gibbs free energy difference, delta-G, between the liquid and the beta phase as a function of temperature to verify a reported spontaneous vitrification (SV) of the beta phase in Ti-Cr alloys. The results show that SV of an undistorted beta phase in the Ti60Cr40 alloy at 873 K is not feasible because delta-G is positive at the temperature. However, delta-G may become negative with additional excess free energy to the beta phase in the form of defects.

Work and entropy production in generalised Gibbs ensembles

International Nuclear Information System (INIS)

Perarnau-Llobet, Martí; Riera, Arnau; Gallego, Rodrigo; Wilming, Henrik; Eisert, Jens

2016-01-01

Recent years have seen an enormously revived interest in the study of thermodynamic notions in the quantum regime. This applies both to the study of notions of work extraction in thermal machines in the quantum regime, as well as to questions of equilibration and thermalisation of interacting quantum many-body systems as such. In this work we bring together these two lines of research by studying work extraction in a closed system that undergoes a sequence of quenches and equilibration steps concomitant with free evolutions. In this way, we incorporate an important insight from the study of the dynamics of quantum many body systems: the evolution of closed systems is expected to be well described, for relevant observables and most times, by a suitable equilibrium state. We will consider three kinds of equilibration, namely to (i) the time averaged state, (ii) the Gibbs ensemble and (iii) the generalised Gibbs ensemble, reflecting further constants of motion in integrable models. For each effective description, we investigate notions of entropy production, the validity of the minimal work principle and properties of optimal work extraction protocols. While we keep the discussion general, much room is dedicated to the discussion of paradigmatic non-interacting fermionic quantum many-body systems, for which we identify significant differences with respect to the role of the minimal work principle. Our work not only has implications for experiments with cold atoms, but also can be viewed as suggesting a mindset for quantum thermodynamics where the role of the external heat baths is instead played by the system itself, with its internal degrees of freedom bringing coarse-grained observables to equilibrium. (paper)

The Gibbs free energy of homogeneous nucleation: From atomistic nuclei to the planar limit.

Science.gov (United States)

Cheng, Bingqing; Tribello, Gareth A; Ceriotti, Michele

2017-09-14

In this paper we discuss how the information contained in atomistic simulations of homogeneous nucleation should be used when fitting the parameters in macroscopic nucleation models. We show how the number of solid and liquid atoms in such simulations can be determined unambiguously by using a Gibbs dividing surface and how the free energy as a function of the number of solid atoms in the nucleus can thus be extracted. We then show that the parameters (the chemical potential, the interfacial free energy, and a Tolman correction) of a model based on classical nucleation theory can be fitted using the information contained in these free-energy profiles but that the parameters in such models are highly correlated. This correlation is unfortunate as it ensures that small errors in the computed free energy surface can give rise to large errors in the extrapolated properties of the fitted model. To resolve this problem we thus propose a method for fitting macroscopic nucleation models that uses simulations of planar interfaces and simulations of three-dimensional nuclei in tandem. We show that when the chemical potentials and the interface energy are pinned to their planar-interface values, more precise estimates for the Tolman length are obtained. Extrapolating the free energy profile obtained from small simulation boxes to larger nuclei is thus more reliable.

Gibbs energy of the resolvation of glycylglycine and its anion in aqueous solutions of dimethylsulfoxide at 298.15 K

Science.gov (United States)

Naumov, V. V.; Isaeva, V. A.; Kuzina, E. N.; Sharnin, V. A.

2012-12-01

Gibbs energies for the transfer of glycylglycine and glycylglycinate ions from water to water-dimethylsulfoxide solvents are determined from the interface distribution of substances between immiscible phases in the composition range of 0.00 to 0.20 molar fractions of DMSO at 298.15 K. It is shown that with a rise in the concentration of nonaqueous components in solution, we observe the solvation of dipeptide and its anion, due mainly to the destabilization of the carboxyl group.

Evolution algebras generated by Gibbs measures

International Nuclear Information System (INIS)

Rozikov, Utkir A.; Tian, Jianjun Paul

2009-03-01

In this article we study algebraic structures of function spaces defined by graphs and state spaces equipped with Gibbs measures by associating evolution algebras. We give a constructive description of associating evolution algebras to the function spaces (cell spaces) defined by graphs and state spaces and Gibbs measure μ. For finite graphs we find some evolution subalgebras and other useful properties of the algebras. We obtain a structure theorem for evolution algebras when graphs are finite and connected. We prove that for a fixed finite graph, the function spaces have a unique algebraic structure since all evolution algebras are isomorphic to each other for whichever Gibbs measures are assigned. When graphs are infinite graphs then our construction allows a natural introduction of thermodynamics in studying of several systems of biology, physics and mathematics by theory of evolution algebras. (author)

Origin of the correlation between the standard Gibbs energies of ion transfer from water to a hydrophobic ionic liquid and to a molecular solvent

Czech Academy of Sciences Publication Activity Database

Langmaier, Jan; Záliš, Stanislav; Samec, Zdeněk; Bovtun, Viktor; Kempa, Martin

2013-01-01

Roč. 87, JAN 2013 (2013), s. 591-598 ISSN 0013-4686 R&D Projects: GA ČR GAP206/11/0707 Institutional support: RVO:61388955 ; RVO:68378271 Keywords : ionic liquid s * cyclic voltammetry * standard Gibbs energy of ion transfer Subject RIV: CG - Electrochemistry Impact factor: 4.086, year: 2013

Finite Cycle Gibbs Measures on Permutations of

Science.gov (United States)

Armendáriz, Inés; Ferrari, Pablo A.; Groisman, Pablo; Leonardi, Florencia

2015-03-01

We consider Gibbs distributions on the set of permutations of associated to the Hamiltonian , where is a permutation and is a strictly convex potential. Call finite-cycle those permutations composed by finite cycles only. We give conditions on ensuring that for large enough temperature there exists a unique infinite volume ergodic Gibbs measure concentrating mass on finite-cycle permutations; this measure is equal to the thermodynamic limit of the specifications with identity boundary conditions. We construct as the unique invariant measure of a Markov process on the set of finite-cycle permutations that can be seen as a loss-network, a continuous-time birth and death process of cycles interacting by exclusion, an approach proposed by Fernández, Ferrari and Garcia. Define as the shift permutation . In the Gaussian case , we show that for each , given by is an ergodic Gibbs measure equal to the thermodynamic limit of the specifications with boundary conditions. For a general potential , we prove the existence of Gibbs measures when is bigger than some -dependent value.

Thermodynamic description of the Al–Mg–Si system using a new formulation for the temperature dependence of the excess Gibbs energy

International Nuclear Information System (INIS)

Tang, Ying; Du, Yong; Zhang, Lijun; Yuan, Xiaoming; Kaptay, George

2012-01-01

Highlights: ► An exponential formulation to describe ternary excess Gibbs energy is proposed. ► Theoretical analysis is performed to verify stability of phase using new formulation. ► Al–Mg–Si system and its boundary binaries have been assessed by the new formulation. ► Present calculations for Al–Mg–Si system are more reasonable than previous ones. - Abstract: An exponential formulation was proposed to replace the linear interaction parameter in the Redlich–Kister (R–K) polynomial for the excess Gibbs energy of ternary solution phase. The theoretical analysis indicates that the proposed new exponential formulation can not only avoid the artificial miscibility gap at high temperatures but also describe the ternary system well. A thermodynamic description for the Al–Mg–Si system and its boundary binaries was then performed by using both R–K linear and exponential formulations. The inverted miscibility gaps occurring in the Mg–Si and the Al–Mg–Si systems at high temperatures due to the use of R–K linear polynomials are avoided by using the new formulation. Besides, the thermodynamic properties predicted with the new formulation confirm the general thermodynamic belief that the solution phase approaches to the ideal solution at infinite temperatures, which cannot be described with the traditional R–K linear polynomials.

Thermodynamics of the Schwarzschild-AdS Black Hole with a Minimal Length

Directory of Open Access Journals (Sweden)

Yan-Gang Miao

2017-01-01

Full Text Available Using the mass-smeared scheme of black holes, we study the thermodynamics of black holes. Two interesting models are considered. One is the self-regular Schwarzschild-AdS black hole whose mass density is given by the analogue to probability densities of quantum hydrogen atoms. The other model is the same black hole but whose mass density is chosen to be a rational fractional function of radial coordinates. Both mass densities are in fact analytic expressions of the δ-function. We analyze the phase structures of the two models by investigating the heat capacity at constant pressure and the Gibbs free energy in an isothermal-isobaric ensemble. Both models fail to decay into the pure thermal radiation even with the positive Gibbs free energy due to the existence of a minimal length. Furthermore, we extend our analysis to a general mass-smeared form that is also associated with the δ-function and indicate the similar thermodynamic properties for various possible mass-smeared forms based on the δ-function.

Gibbs perturbations of a two-dimensional gauge field

International Nuclear Information System (INIS)

Petrova, E.N.

1981-01-01

Small Gibbs perturbations of random fields have been investigated up to now for a few initial fields only. Among them there are independent fields, Gaussian fields and some others. The possibility for the investigation of Gibbs modifications of a random field depends essentially on the existence of good estimates for semiinvariants of this field. This is the reason why the class of random fields for which the investigation of Gibbs perturbations with arbitrary potential of bounded support is possible is rather small. The author takes as initial a well-known model: a two-dimensional gauge field. (Auth.)

Gibbs' theorem for open systems with incomplete statistics

International Nuclear Information System (INIS)

Bagci, G.B.

2009-01-01

Gibbs' theorem, which is originally intended for canonical ensembles with complete statistics has been generalized to open systems with incomplete statistics. As a result of this generalization, it is shown that the stationary equilibrium distribution of inverse power law form associated with the incomplete statistics has maximum entropy even for open systems with energy or matter influx. The renormalized entropy definition given in this paper can also serve as a measure of self-organization in open systems described by incomplete statistics.

Comparative study of solute trapping and Gibbs free energy changes at the phase interface during alloy solidification under local nonequilibrium conditions

Energy Technology Data Exchange (ETDEWEB)

Sobolev, S. L., E-mail: sobolev@icp.ac.ru [Russian Academy of Sciences, Institute of Problems of Chemical Physics (Russian Federation)

2017-03-15

An analytical model has been developed to describe the influence of solute trapping during rapid alloy solidification on the components of the Gibbs free energy change at the phase interface with emphasis on the solute drag energy. For relatively low interface velocity V < V{sub D}, where V{sub D} is the characteristic diffusion velocity, all the components, namely mixing part, local nonequilibrium part, and solute drag, significantly depend on solute diffusion and partitioning. When V ≥ V{sub D}, the local nonequilibrium effects lead to a sharp transition to diffusionless solidification. The transition is accompanied by complete solute trapping and vanishing solute drag energy, i.e. partitionless and “dragless” solidification.

Phase relations and Gibbs energies of spinel phases and solid solutions in the system Mg-Rh-O

Energy Technology Data Exchange (ETDEWEB)

Jacob, K.T., E-mail: katob@materials.iisc.ernet.in [Department of Materials Engineering, Indian Institute of Science, Bangalore 560 012 (India); Prusty, Debadutta [Department of Materials Engineering, Indian Institute of Science, Bangalore 560 012 (India); Kale, G.M. [Institute for Materials Research, University of Leeds, Leeds, LS2 9JT (United Kingdom)

2012-02-05

Highlights: Black-Right-Pointing-Pointer Refinement of phase diagram for the system Mg-Rh-O and thermodynamic data for spinel compounds MgRh{sub 2}O{sub 4} and Mg{sub 2}RhO{sub 4} is presented. Black-Right-Pointing-Pointer A solid-state electrochemical cell is used for thermodynamic measurement. Black-Right-Pointing-Pointer An advanced design of the solid-state electrochemical cell incorporating buffer electrodes is deployed to minimize polarization of working electrode. Black-Right-Pointing-Pointer Regular solution model for the spinel solid solution MgRh{sub 2}O{sub 4} - Mg{sub 2}RhO{sub 4} based on ideal mixing of cations on the octahedral site is proposed. Black-Right-Pointing-Pointer Factors responsible for stabilization of tetravalent rhodium in spinel compounds are identified. - Abstract: Pure stoichiometric MgRh{sub 2}O{sub 4} could not be prepared by solid state reaction from an equimolar mixture of MgO and Rh{sub 2}O{sub 3} in air. The spinel phase formed always contained excess of Mg and traces of Rh or Rh{sub 2}O{sub 3}. The spinel phase can be considered as a solid solution of Mg{sub 2}RhO{sub 4} in MgRh{sub 2}O{sub 4}. The compositions of the spinel solid solution in equilibrium with different phases in the ternary system Mg-Rh-O were determined by electron probe microanalysis. The oxygen potential established by the equilibrium between Rh + MgO + Mg{sub 1+x}Rh{sub 2-x}O{sub 4} was measured as a function of temperature using a solid-state cell incorporating yttria-stabilized zirconia as an electrolyte and pure oxygen at 0.1 MPa as the reference electrode. To avoid polarization of the working electrode during the measurements, an improved design of the cell with a buffer electrode was used. The standard Gibbs energies of formation of MgRh{sub 2}O{sub 4} and Mg{sub 2}RhO{sub 4} were deduced from the measured electromotive force (e.m.f.) by invoking a model for the spinel solid solution. The parameters of the model were optimized using the measured

Gibbs Free-Energy Gradient along the Path of Glucose Transport through Human Glucose Transporter 3.

Science.gov (United States)

Liang, Huiyun; Bourdon, Allen K; Chen, Liao Y; Phelix, Clyde F; Perry, George

2018-06-11

Fourteen glucose transporters (GLUTs) play essential roles in human physiology by facilitating glucose diffusion across the cell membrane. Due to its central role in the energy metabolism of the central nervous system, GLUT3 has been thoroughly investigated. However, the Gibbs free-energy gradient (what drives the facilitated diffusion of glucose) has not been mapped out along the transport path. Some fundamental questions remain. Here we present a molecular dynamics study of GLUT3 embedded in a lipid bilayer to quantify the free-energy profile along the entire transport path of attracting a β-d-glucose from the interstitium to the inside of GLUT3 and, from there, releasing it to the cytoplasm by Arrhenius thermal activation. From the free-energy profile, we elucidate the unique Michaelis-Menten characteristics of GLUT3, low K M and high V MAX , specifically suitable for neurons' high and constant demand of energy from their low-glucose environments. We compute GLUT3's binding free energy for β-d-glucose to be -4.6 kcal/mol in agreement with the experimental value of -4.4 kcal/mol ( K M = 1.4 mM). We also compute the hydration energy of β-d-glucose, -18.0 kcal/mol vs the experimental data, -17.8 kcal/mol. In this, we establish a dynamics-based connection from GLUT3's crystal structure to its cellular thermodynamics with quantitative accuracy. We predict equal Arrhenius barriers for glucose uptake and efflux through GLUT3 to be tested in future experiments.

Reflections on Gibbs: From Critical Phenomena to the Amistad

Science.gov (United States)

Kadanoff, Leo P.

2003-03-01

J. Willard Gibbs, the younger was the first American theorist. He was one of the inventors of statistical physics. His introduction and development of the concepts of phase space, phase transitions, and thermodynamic surfaces was remarkably correct and elegant. These three concepts form the basis of different but related areas of physics. The connection among these areas has been a subject of deep reflection from Gibbs' time to our own. I shall talk about these connections by using concepts suggested by the work of Michael Berry and explicitly put forward by the philosopher Robert Batterman. This viewpoint relates theory-connection to the applied mathematics concepts of asymptotic analysis and singular perturbations. J. Willard Gibbs, the younger, had all his achievements concentrated in science. His father, also J. Willard Gibbs, also a Professor at Yale, had one great achievement that remains unmatched in our day. I shall describe it.

A brief critique of the Adam-Gibbs entropy model

DEFF Research Database (Denmark)

Dyre, J. C.; Hecksher, Tina; Niss, Kristine

2009-01-01

This paper critically discusses the entropy model proposed by Adam and Gibbs in 1965 for the dramatic temperature dependence of glass-forming liquids' average relaxation time, which is one of the most influential models during the last four decades. We discuss the Adam-Gibbs model's theoretical...

Thermodynamic fluctuations within the Gibbs and Einstein approaches

International Nuclear Information System (INIS)

Rudoi, Yurii G; Sukhanov, Alexander D

2000-01-01

A comparative analysis of the descriptions of fluctuations in statistical mechanics (the Gibbs approach) and in statistical thermodynamics (the Einstein approach) is given. On this basis solutions are obtained for the Gibbs and Einstein problems that arise in pressure fluctuation calculations for a spatially limited equilibrium (or slightly nonequilibrium) macroscopic system. A modern formulation of the Gibbs approach which allows one to calculate equilibrium pressure fluctuations without making any additional assumptions is presented; to this end the generalized Bogolyubov - Zubarev and Hellmann - Feynman theorems are proved for the classical and quantum descriptions of a macrosystem. A statistical version of the Einstein approach is developed which shows a fundamental difference in pressure fluctuation results obtained within the context of two approaches. Both the 'genetic' relation between the Gibbs and Einstein approaches and the conceptual distinction between their physical grounds are demonstrated. To illustrate the results, which are valid for any thermodynamic system, an ideal nondegenerate gas of microparticles is considered, both classically and quantum mechanically. Based on the results obtained, the correspondence between the micro- and macroscopic descriptions is considered and the prospects of statistical thermodynamics are discussed. (reviews of topical problems)

Reflections on Gibbs: From Statistical Physics to the Amistad V3.0

Science.gov (United States)

Kadanoff, Leo P.

2014-07-01

This note is based upon a talk given at an APS meeting in celebration of the achievements of J. Willard Gibbs. J. Willard Gibbs, the younger, was the first American physical sciences theorist. He was one of the inventors of statistical physics. He introduced and developed the concepts of phase space, phase transitions, and thermodynamic surfaces in a remarkably correct and elegant manner. These three concepts form the basis of different areas of physics. The connection among these areas has been a subject of deep reflection from Gibbs' time to our own. This talk therefore celebrated Gibbs by describing modern ideas about how different parts of physics fit together. I finished with a more personal note. Our own J. Willard Gibbs had all his many achievements concentrated in science. His father, also J. Willard Gibbs, also a Professor at Yale, had one great non-academic achievement that remains unmatched in our day. I describe it.

Activity coefficients and excess Gibbs' free energy of some binary mixtures formed by p-cresol at 95.23 kPa

Energy Technology Data Exchange (ETDEWEB)

Prasad, T.E. Vittal [Properties Group, Chemical Engineering Laboratory, Indian Institute of Chemical Technology, Hyderabad 500 007 (India); Venkanna, N. [Swamy Ramanandateertha Institute of Science and Technology, Hyderabad 508 004 (India); Kumar, Y. Naveen [Swamy Ramanandateertha Institute of Science and Technology, Hyderabad 508 004 (India); Ashok, K. [Swamy Ramanandateertha Institute of Science and Technology, Hyderabad 508 004 (India); Sirisha, N.M. [Swamy Ramanandateertha Institute of Science and Technology, Hyderabad 508 004 (India); Prasad, D.H.L. [Properties Group, Chemical Engineering Laboratory, Indian Institute of Chemical Technology, Hyderabad 500 007 (India)]. E-mail: dasika@iict.res.in

2007-07-15

Bubble point temperatures at 95.23 kPa, over the entire composition range are measured for the binary mixtures formed by p-cresol with 1,2-dichloroethane, 1,1,2,2-tetrachloroethane trichloroethylene, tetrachloroethylene, and o- , m- , and p-xylenes, making use of a Swietoslawski-type ebulliometer. Liquid phase mole fraction (x {sub 1}) versus bubble point temperature (T) measurements are found to be well represented by the Wilson model. The optimum Wilson parameters are used to calculate the vapor phase composition, activity coefficients, and excess Gibbs free energy. The results are discussed.

Charge and energy minimization in electrical/magnetic stimulation of nervous tissue.

Science.gov (United States)

Jezernik, Saso; Sinkjaer, Thomas; Morari, Manfred

2010-08-01

In this work we address the problem of stimulating nervous tissue with the minimal necessary energy at reduced/minimal charge. Charge minimization is related to a valid safety concern (avoidance and reduction of stimulation-induced tissue and electrode damage). Energy minimization plays a role in battery-driven electrical or magnetic stimulation systems (increased lifetime, repetition rates, reduction of power requirements, thermal management). Extensive new theoretical results are derived by employing an optimal control theory framework. These results include derivation of the optimal electrical stimulation waveform for a mixed energy/charge minimization problem, derivation of the charge-balanced energy-minimal electrical stimulation waveform, solutions of a pure charge minimization problem with and without a constraint on the stimulation amplitude, and derivation of the energy-minimal magnetic stimulation waveform. Depending on the set stimulus pulse duration, energy and charge reductions of up to 80% are deemed possible. Results are verified in simulations with an active, mammalian-like nerve fiber model.

Gibbs phenomenon for dispersive PDEs on the line

OpenAIRE

Biondini, Gino; Trogdon, Thomas

2014-01-01

We investigate the Cauchy problem for linear, constant-coefficient evolution PDEs on the real line with discontinuous initial conditions (ICs) in the small-time limit. The small-time behavior of the solution near discontinuities is expressed in terms of universal, computable special functions. We show that the leading-order behavior of the solution of dispersive PDEs near a discontinuity of the ICs is characterized by Gibbs-type oscillations and gives exactly the Wilbraham-Gibbs constant.

Gibbs sampling on large lattice with GMRF

Science.gov (United States)

Marcotte, Denis; Allard, Denis

2018-02-01

Gibbs sampling is routinely used to sample truncated Gaussian distributions. These distributions naturally occur when associating latent Gaussian fields to category fields obtained by discrete simulation methods like multipoint, sequential indicator simulation and object-based simulation. The latent Gaussians are often used in data assimilation and history matching algorithms. When the Gibbs sampling is applied on a large lattice, the computing cost can become prohibitive. The usual practice of using local neighborhoods is unsatisfying as it can diverge and it does not reproduce exactly the desired covariance. A better approach is to use Gaussian Markov Random Fields (GMRF) which enables to compute the conditional distributions at any point without having to compute and invert the full covariance matrix. As the GMRF is locally defined, it allows simultaneous updating of all points that do not share neighbors (coding sets). We propose a new simultaneous Gibbs updating strategy on coding sets that can be efficiently computed by convolution and applied with an acceptance/rejection method in the truncated case. We study empirically the speed of convergence, the effect of choice of boundary conditions, of the correlation range and of GMRF smoothness. We show that the convergence is slower in the Gaussian case on the torus than for the finite case studied in the literature. However, in the truncated Gaussian case, we show that short scale correlation is quickly restored and the conditioning categories at each lattice point imprint the long scale correlation. Hence our approach enables to realistically apply Gibbs sampling on large 2D or 3D lattice with the desired GMRF covariance.

Energy Cost Minimization in Heterogeneous Cellular Networks with Hybrid Energy Supplies

Directory of Open Access Journals (Sweden)

Bang Wang

2016-01-01

Full Text Available The ever increasing data demand has led to the significant increase of energy consumption in cellular mobile networks. Recent advancements in heterogeneous cellular networks and green energy supplied base stations provide promising solutions for cellular communications industry. In this article, we first review the motivations and challenges as well as approaches to address the energy cost minimization problem for such green heterogeneous networks. Owing to the diversities of mobile traffic and renewable energy, the energy cost minimization problem involves both temporal and spatial optimization of resource allocation. We next present a new solution to illustrate how to combine the optimization of the temporal green energy allocation and spatial mobile traffic distribution. The whole optimization problem is decomposed into four subproblems, and correspondingly our proposed solution is divided into four parts: energy consumption estimation, green energy allocation, user association, and green energy reallocation. Simulation results demonstrate that our proposed algorithm can significantly reduce the total energy cost.

Thermodynamics, Gibbs Method and Statistical Physics of Electron Gases Gibbs Method and Statistical Physics of Electron Gases

CERN Document Server

Askerov, Bahram M

2010-01-01

This book deals with theoretical thermodynamics and the statistical physics of electron and particle gases. While treating the laws of thermodynamics from both classical and quantum theoretical viewpoints, it posits that the basis of the statistical theory of macroscopic properties of a system is the microcanonical distribution of isolated systems, from which all canonical distributions stem. To calculate the free energy, the Gibbs method is applied to ideal and non-ideal gases, and also to a crystalline solid. Considerable attention is paid to the Fermi-Dirac and Bose-Einstein quantum statistics and its application to different quantum gases, and electron gas in both metals and semiconductors is considered in a nonequilibrium state. A separate chapter treats the statistical theory of thermodynamic properties of an electron gas in a quantizing magnetic field.

Standard Gibbs free energies of reactions of ozone with free radicals in aqueous solution: quantum-chemical calculations.

Science.gov (United States)

Naumov, Sergej; von Sonntag, Clemens

2011-11-01

Free radicals are common intermediates in the chemistry of ozone in aqueous solution. Their reactions with ozone have been probed by calculating the standard Gibbs free energies of such reactions using density functional theory (Jaguar 7.6 program). O(2) reacts fast and irreversibly only with simple carbon-centered radicals. In contrast, ozone also reacts irreversibly with conjugated carbon-centered radicals such as bisallylic (hydroxycylohexadienyl) radicals, with conjugated carbon/oxygen-centered radicals such as phenoxyl radicals, and even with nitrogen- oxygen-, sulfur-, and halogen-centered radicals. In these reactions, further ozone-reactive radicals are generated. Chain reactions may destroy ozone without giving rise to products other than O(2). This may be of importance when ozonation is used in pollution control, and reactions of free radicals with ozone have to be taken into account in modeling such processes.

Concentration inequalities for functions of Gibbs fields with application to diffraction and random Gibbs measures

CERN Document Server

Külske, C

2003-01-01

We derive useful general concentration inequalities for functions of Gibbs fields in the uniqueness regime. We also consider expectations of random Gibbs measures that depend on an additional disorder field, and prove concentration w.r.t the disorder field. Both fields are assumed to be in the uniqueness regime, allowing in particular for non-independent disorder field. The modification of the bounds compared to the case of an independent field can be expressed in terms of constants that resemble the Dobrushin contraction coefficient, and are explicitly computable. On the basis of these inequalities, we obtain bounds on the deviation of a diffraction pattern created by random scatterers located on a general discrete point set in the Euclidean space, restricted to a finite volume. Here we also allow for thermal dislocations of the scatterers around their equilibrium positions. Extending recent results for independent scatterers, we give a universal upper bound on the probability of a deviation of the random sc...

Algunas Precisiones en torno a las funciones termodinámicas energía libre de Gibbs

OpenAIRE

Solaz Portolés, Joan Josep; Quílez Pardo, Juan

2001-01-01

The aim of this study is to elucidate some didactic misundertandings related with the use and the appli cability of the delta functions ∆G, ∆rG and ∆rG0, which derive from the thermodynamic potential Gibbs Free Energy, G.

The standard Gibbs free energy of formation of lithium manganese oxides at the temperatures of (680, 740 and 800) K

International Nuclear Information System (INIS)

Rog, G.; Kucza, W.; Kozlowska-Rog, A.

2004-01-01

The standard Gibbs free energy of formation of LiMnO 2 and LiMn 2 O 4 at the temperatures of (680, 740 and 800) K has been determined with the help of the solid-state galvanic cells involving lithium-β-alumina electrolyte. The equilibrium electrical potentials of cathode containing Li x Mn 2 O 4 spinel, in the composition ranges 0≤x≤1 and 1≤x≤2, vs. metallic lithium in the reversible intercalation galvanic cell have been calculated. The existence of two-voltage plateaus which appeared during charging and discharging processes in reversible intercalation of lithium into Li x Mn 2 O 4 spinel, has been discussed

Energy minimization strategies and renewable energy utilization for desalination: a review.

Science.gov (United States)

Subramani, Arun; Badruzzaman, Mohammad; Oppenheimer, Joan; Jacangelo, Joseph G

2011-02-01

Energy is a significant cost in the economics of desalinating waters, but water scarcity is driving the rapid expansion in global installed capacity of desalination facilities. Conventional fossil fuels have been utilized as their main energy source, but recent concerns over greenhouse gas (GHG) emissions have promoted global development and implementation of energy minimization strategies and cleaner energy supplies. In this paper, a comprehensive review of energy minimization strategies for membrane-based desalination processes and utilization of lower GHG emission renewable energy resources is presented. The review covers the utilization of energy efficient design, high efficiency pumping, energy recovery devices, advanced membrane materials (nanocomposite, nanotube, and biomimetic), innovative technologies (forward osmosis, ion concentration polarization, and capacitive deionization), and renewable energy resources (solar, wind, and geothermal). Utilization of energy efficient design combined with high efficiency pumping and energy recovery devices have proven effective in full-scale applications. Integration of advanced membrane materials and innovative technologies for desalination show promise but lack long-term operational data. Implementation of renewable energy resources depends upon geography-specific abundance, a feasible means of handling renewable energy power intermittency, and solving technological and economic scale-up and permitting issues. Copyright © 2011 Elsevier Ltd. All rights reserved.

Dynamical predictive power of the generalized Gibbs ensemble revealed in a second quench.

Science.gov (United States)

Zhang, J M; Cui, F C; Hu, Jiangping

2012-04-01

We show that a quenched and relaxed completely integrable system is hardly distinguishable from the corresponding generalized Gibbs ensemble in a dynamical sense. To be specific, the response of the quenched and relaxed system to a second quench can be accurately reproduced by using the generalized Gibbs ensemble as a substitute. Remarkably, as demonstrated with the transverse Ising model and the hard-core bosons in one dimension, not only the steady values but even the transient, relaxation dynamics of the physical variables can be accurately reproduced by using the generalized Gibbs ensemble as a pseudoinitial state. This result is an important complement to the previously established result that a quenched and relaxed system is hardly distinguishable from the generalized Gibbs ensemble in a static sense. The relevance of the generalized Gibbs ensemble in the nonequilibrium dynamics of completely integrable systems is then greatly strengthened.

Strand Analysis, a free online program for the computational identification of the best RNA interference (RNAi targets based on Gibbs free energy

Directory of Open Access Journals (Sweden)

Tiago Campos Pereira

2007-01-01

Full Text Available The RNA interference (RNAi technique is a recent technology that uses double-stranded RNA molecules to promote potent and specific gene silencing. The application of this technique to molecular biology has increased considerably, from gene function identification to disease treatment. However, not all small interfering RNAs (siRNAs are equally efficient, making target selection an essential procedure. Here we present Strand Analysis (SA, a free online software tool able to identify and classify the best RNAi targets based on Gibbs free energy (deltaG. Furthermore, particular features of the software, such as the free energy landscape and deltaG gradient, may be used to shed light on RNA-induced silencing complex (RISC activity and RNAi mechanisms, which makes the SA software a distinct and innovative tool.

Minimal Self-Models and the Free Energy Principle

Directory of Open Access Journals (Sweden)

Jakub eLimanowski

2013-09-01

Full Text Available The term "minimal phenomenal selfhood" describes the basic, pre-reflective experience of being a self (Blanke & Metzinger, 2009. Theoretical accounts of the minimal self have long recognized the importance and the ambivalence of the body as both part of the physical world, and the enabling condition for being in this world (Gallagher, 2005; Grafton, 2009. A recent account of minimal phenomenal selfhood (MPS, Metzinger, 2004a centers on the consideration that minimal selfhood emerges as the result of basic self-modeling mechanisms, thereby being founded on pre-reflective bodily processes. The free energy principle (FEP, Friston, 2010 is a novel unified theory of cortical function that builds upon the imperative that self-organizing systems entail hierarchical generative models of the causes of their sensory input, which are optimized by minimizing free energy as an approximation of the log-likelihood of the model. The implementation of the FEP via predictive coding mechanisms and in particular the active inference principle emphasizes the role of embodiment for predictive self-modeling, which has been appreciated in recent publications. In this review, we provide an overview of these conceptions and illustrate thereby the potential power of the FEP in explaining the mechanisms underlying minimal selfhood and its key constituents, multisensory integration, interoception, agency, perspective, and the experience of mineness. We conclude that the conceptualization of MPS can be well mapped onto a hierarchical generative model furnished by the free energy principle and may constitute the basis for higher-level, cognitive forms of self-referral, as well as the understanding of other minds.

Time-dependent generalized Gibbs ensembles in open quantum systems

Science.gov (United States)

Lange, Florian; Lenarčič, Zala; Rosch, Achim

2018-04-01

Generalized Gibbs ensembles have been used as powerful tools to describe the steady state of integrable many-particle quantum systems after a sudden change of the Hamiltonian. Here, we demonstrate numerically that they can be used for a much broader class of problems. We consider integrable systems in the presence of weak perturbations which break both integrability and drive the system to a state far from equilibrium. Under these conditions, we show that the steady state and the time evolution on long timescales can be accurately described by a (truncated) generalized Gibbs ensemble with time-dependent Lagrange parameters, determined from simple rate equations. We compare the numerically exact time evolutions of density matrices for small systems with a theory based on block-diagonal density matrices (diagonal ensemble) and a time-dependent generalized Gibbs ensemble containing only a small number of approximately conserved quantities, using the one-dimensional Heisenberg model with perturbations described by Lindblad operators as an example.

The Use of Trust Regions in Kohn-Sham Total Energy Minimization

International Nuclear Information System (INIS)

Yang, Chao; Meza, Juan C.; Wang, Lin-wang

2006-01-01

The Self Consistent Field (SCF) iteration, widely used for computing the ground state energy and the corresponding single particle wave functions associated with a many-electron atomistic system, is viewed in this paper as an optimization procedure that minimizes the Kohn-Sham total energy indirectly by minimizing a sequence of quadratic surrogate functions. We point out the similarity and difference between the total energy and the surrogate, and show how the SCF iteration can fail when the minimizer of the surrogate produces an increase in the KS total energy. A trust region technique is introduced as a way to restrict the update of the wave functions within a small neighborhood of an approximate solution at which the gradient of the total energy agrees with that of the surrogate. The use of trust region in SCF is not new. However, it has been observed that directly applying a trust region based SCF(TRSCF) to the Kohn-Sham total energy often leads to slow convergence. We propose to use TRSCF within a direct constrained minimization(DCM) algorithm we developed in dcm. The key ingredients of the DCM algorithm involve projecting the total energy function into a sequence of subspaces of small dimensions and seeking the minimizer of the total energy function within each subspace. The minimizer of a subspace energy function, which is computed by TRSCF, not only provides a search direction along which the KS total energy function decreases but also gives an optimal 'step-length' that yields a sufficient decrease in total energy. A numerical example is provided to demonstrate that the combination of TRSCF and DCM is more efficient than SCF

GPU-accelerated Gibbs ensemble Monte Carlo simulations of Lennard-Jonesium

Science.gov (United States)

Mick, Jason; Hailat, Eyad; Russo, Vincent; Rushaidat, Kamel; Schwiebert, Loren; Potoff, Jeffrey

2013-12-01

This work describes an implementation of canonical and Gibbs ensemble Monte Carlo simulations on graphics processing units (GPUs). The pair-wise energy calculations, which consume the majority of the computational effort, are parallelized using the energetic decomposition algorithm. While energetic decomposition is relatively inefficient for traditional CPU-bound codes, the algorithm is ideally suited to the architecture of the GPU. The performance of the CPU and GPU codes are assessed for a variety of CPU and GPU combinations for systems containing between 512 and 131,072 particles. For a system of 131,072 particles, the GPU-enabled canonical and Gibbs ensemble codes were 10.3 and 29.1 times faster (GTX 480 GPU vs. i5-2500K CPU), respectively, than an optimized serial CPU-bound code. Due to overhead from memory transfers from system RAM to the GPU, the CPU code was slightly faster than the GPU code for simulations containing less than 600 particles. The critical temperature Tc∗=1.312(2) and density ρc∗=0.316(3) were determined for the tail corrected Lennard-Jones potential from simulations of 10,000 particle systems, and found to be in exact agreement with prior mixed field finite-size scaling calculations [J.J. Potoff, A.Z. Panagiotopoulos, J. Chem. Phys. 109 (1998) 10914].

The application of computational thermodynamics and a numerical model for the determination of surface tension and Gibbs-Thomson coefficient of aluminum based alloys

International Nuclear Information System (INIS)

Jacome, Paulo A.D.; Landim, Mariana C.; Garcia, Amauri; Furtado, Alexandre F.; Ferreira, Ivaldo L.

2011-01-01

Highlights: → Surface tension and the Gibbs-Thomson coefficient are computed for Al-based alloys. → Butler's scheme and ThermoCalc are used to compute the thermophysical properties. → Predictive cell/dendrite growth models depend on accurate thermophysical properties. → Mechanical properties can be related to the microstructural cell/dendrite spacing. - Abstract: In this paper, a solution for Butler's formulation is presented permitting the surface tension and the Gibbs-Thomson coefficient of Al-based binary alloys to be determined. The importance of Gibbs-Thomson coefficient for binary alloys is related to the reliability of predictions furnished by predictive cellular and dendritic growth models and of numerical computations of solidification thermal variables, which will be strongly dependent on the thermophysical properties assumed for the calculations. A numerical model based on Powell hybrid algorithm and a finite difference Jacobian approximation was coupled to a specific interface of a computational thermodynamics software in order to assess the excess Gibbs energy of the liquid phase, permitting the surface tension and Gibbs-Thomson coefficient for Al-Fe, Al-Ni, Al-Cu and Al-Si hypoeutectic alloys to be calculated. The computed results are presented as a function of the alloy composition.

Optimal Allocation of Renewable Energy Sources for Energy Loss Minimization

Directory of Open Access Journals (Sweden)

Vaiju Kalkhambkar

2017-03-01

Full Text Available Optimal allocation of renewable distributed generation (RDG, i.e., solar and the wind in a distribution system becomes challenging due to intermittent generation and uncertainty of loads. This paper proposes an optimal allocation methodology for single and hybrid RDGs for energy loss minimization. The deterministic generation-load model integrated with optimal power flow provides optimal solutions for single and hybrid RDG. Considering the complexity of the proposed nonlinear, constrained optimization problem, it is solved by a robust and high performance meta-heuristic, Symbiotic Organisms Search (SOS algorithm. Results obtained from SOS algorithm offer optimal solutions than Genetic Algorithm (GA, Particle Swarm Optimization (PSO and Firefly Algorithm (FFA. Economic analysis is carried out to quantify the economic benefits of energy loss minimization over the life span of RDGs.

Dimensionality of Local Minimizers of the Interaction Energy

KAUST Repository

Balagué , D.; Carrillo, J. A.; Laurent, T.; Raoul, G.

2013-01-01

In this work we consider local minimizers (in the topology of transport distances) of the interaction energy associated with a repulsive-attractive potential. We show how the dimensionality of the support of local minimizers is related to the repulsive strength of the potential at the origin. © 2013 Springer-Verlag Berlin Heidelberg.

Dimensionality of Local Minimizers of the Interaction Energy

KAUST Repository

Balagué, D.

2013-05-22

In this work we consider local minimizers (in the topology of transport distances) of the interaction energy associated with a repulsive-attractive potential. We show how the dimensionality of the support of local minimizers is related to the repulsive strength of the potential at the origin. © 2013 Springer-Verlag Berlin Heidelberg.

Rapidly Mixing Gibbs Sampling for a Class of Factor Graphs Using Hierarchy Width.

Science.gov (United States)

De Sa, Christopher; Zhang, Ce; Olukotun, Kunle; Ré, Christopher

2015-12-01

Gibbs sampling on factor graphs is a widely used inference technique, which often produces good empirical results. Theoretical guarantees for its performance are weak: even for tree structured graphs, the mixing time of Gibbs may be exponential in the number of variables. To help understand the behavior of Gibbs sampling, we introduce a new (hyper)graph property, called hierarchy width . We show that under suitable conditions on the weights, bounded hierarchy width ensures polynomial mixing time. Our study of hierarchy width is in part motivated by a class of factor graph templates, hierarchical templates , which have bounded hierarchy width-regardless of the data used to instantiate them. We demonstrate a rich application from natural language processing in which Gibbs sampling provably mixes rapidly and achieves accuracy that exceeds human volunteers.

The use of computational thermodynamics for the determination of surface tension and Gibbs-Thomson coefficient of multicomponent alloys

Science.gov (United States)

Ferreira, D. J. S.; Bezerra, B. N.; Collyer, M. N.; Garcia, A.; Ferreira, I. L.

2018-04-01

The simulation of casting processes demands accurate information on the thermophysical properties of the alloy; however, such information is scarce in the literature for multicomponent alloys. Generally, metallic alloys applied in industry have more than three solute components. In the present study, a general solution of Butler's formulation for surface tension is presented for multicomponent alloys and is applied in quaternary Al-Cu-Si-Fe alloys, thus permitting the Gibbs-Thomson coefficient to be determined. Such coefficient is a determining factor to the reliability of predictions furnished by microstructure growth models and by numerical computations of solidification thermal parameters, which will depend on the thermophysical properties assumed in the calculations. The Gibbs-Thomson coefficient for ternary and quaternary alloys is seldom reported in the literature. A numerical model based on Powell's hybrid algorithm and a finite difference Jacobian approximation has been coupled to a Thermo-Calc TCAPI interface to assess the excess Gibbs energy of the liquid phase, permitting liquidus temperature, latent heat, alloy density, surface tension and Gibbs-Thomson coefficient for Al-Cu-Si-Fe hypoeutectic alloys to be calculated, as an example of calculation capabilities for multicomponent alloys of the proposed method. The computed results are compared with thermophysical properties of binary Al-Cu and ternary Al-Cu-Si alloys found in the literature and presented as a function of the Cu solute composition.

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.

Variación de la energía libre de Gibbs de la caolinita en función de la cristalinidad y tamaño de partícula

OpenAIRE

La Iglesia, A.

1989-01-01

The effect of grinding on crystallinity, particle size and solubility of two samples of kaolinite was studied. The standard Gibbs free energies of formation of different ground samples were calculated from solubility measurements, and show a direct relationship between Gibbs free energy and particle size-crystallinity variation. Values of -3752.2 and -3776.4 KJ/mol. were determinated for ΔGºl (am) and ΔGºl (crys) of kaolinite, respectively. A new th...

Energy Efficient Smartphones: Minimizing the Energy Consumption of Smartphone GPUs using DVFS Governors

KAUST Repository

Ahmad, Enas M.

2013-01-01

, they are significantly adding an overhead on the limited energy of the battery. This thesis aims at enhancing the energy efficiency of modern smartphones and increasing their battery life by minimizing the energy consumption of smartphones Graphical Processing Unit (GPU

Energy-efficient ECG compression on wireless biosensors via minimal coherence sensing and weighted ℓ₁ minimization reconstruction.

Science.gov (United States)

Zhang, Jun; Gu, Zhenghui; Yu, Zhu Liang; Li, Yuanqing

2015-03-01

Low energy consumption is crucial for body area networks (BANs). In BAN-enabled ECG monitoring, the continuous monitoring entails the need of the sensor nodes to transmit a huge data to the sink node, which leads to excessive energy consumption. To reduce airtime over energy-hungry wireless links, this paper presents an energy-efficient compressed sensing (CS)-based approach for on-node ECG compression. At first, an algorithm called minimal mutual coherence pursuit is proposed to construct sparse binary measurement matrices, which can be used to encode the ECG signals with superior performance and extremely low complexity. Second, in order to minimize the data rate required for faithful reconstruction, a weighted ℓ1 minimization model is derived by exploring the multisource prior knowledge in wavelet domain. Experimental results on MIT-BIH arrhythmia database reveals that the proposed approach can obtain higher compression ratio than the state-of-the-art CS-based methods. Together with its low encoding complexity, our approach can achieve significant energy saving in both encoding process and wireless transmission.

Phase relations and gibbs energies in the system Mn-Rh-O

Science.gov (United States)

Jacob, K. T.; Sriram, M. V.

1994-07-01

Phase relations in the system Mn-Rh-O are established at 1273 K by equilibrating different compositions either in evacuated quartz ampules or in pure oxygen at a pressure of 1.01 × 105 Pa. The quenched samples are examined by optical microscopy, X-ray diffraction, and energy-dispersive X-ray analysis (EDAX). The alloys and intermetallics in the binary Mn-Rh system are found to be in equilibrium with MnO. There is only one ternary compound, MnRh2O4, with normal spinel structure in the system. The compound Mn3O4 has a tetragonal structure at 1273 K. A solid solution is formed between MnRh2O4 and Mn3O4. The solid solution has the cubic structure over a large range of composition and coexists with metallic rhodium. The partial pressure of oxygen corresponding to this two-phase equilibrium is measured as a function of the composition of the spinel solid solution and temperature. A new solid-state cell, with three separate electrode compartments, is designed to measure accurately the chemical potential of oxygen in the two-phase mixture, Rh + Mn3-2xRh2xO4, which has 1 degree of freedom at constant temperature. From the electromotive force (emf), thermodynamic mixing properties of the Mn3O4-MnRh2O4 solid solution and Gibbs energy of formation of MnRh2O4 are deduced. The activities exhibit negative deviations from Raoult’s law for most of the composition range, except near Mn3O4, where a two-phase region exists. In the cubic phase, the entropy of mixing of the two Rh3+ and Mn3+ ions on the octahedral site of the spinel is ideal, and the enthalpy of mixing is positive and symmetric with respect to composition. For the formation of the spinel (sp) from component oxides with rock salt (rs) and orthorhombic (orth) structures according to the reaction, MnO (rs) + Rh2O3 (orth) → MnRh2O4 (sp), ΔG° = -49,680 + 1.56T (±500) J mol-1 The oxygen potentials corresponding to MnO + Mn3O4 and Rh + Rh2O3 equilibria are also obtained from potentiometric measurements on galvanic

The application of computational thermodynamics and a numerical model for the determination of surface tension and Gibbs-Thomson coefficient of aluminum based alloys

Energy Technology Data Exchange (ETDEWEB)

Jacome, Paulo A.D.; Landim, Mariana C. [Department of Mechanical Engineering, Fluminense Federal University, Av. dos Trabalhadores, 420-27255-125 Volta Redonda, RJ (Brazil); Garcia, Amauri, E-mail: amaurig@fem.unicamp.br [Department of Materials Engineering, University of Campinas, UNICAMP, PO Box 6122, 13083-970 Campinas, SP (Brazil); Furtado, Alexandre F.; Ferreira, Ivaldo L. [Department of Mechanical Engineering, Fluminense Federal University, Av. dos Trabalhadores, 420-27255-125 Volta Redonda, RJ (Brazil)

2011-08-20

Highlights: {yields} Surface tension and the Gibbs-Thomson coefficient are computed for Al-based alloys. {yields} Butler's scheme and ThermoCalc are used to compute the thermophysical properties. {yields} Predictive cell/dendrite growth models depend on accurate thermophysical properties. {yields} Mechanical properties can be related to the microstructural cell/dendrite spacing. - Abstract: In this paper, a solution for Butler's formulation is presented permitting the surface tension and the Gibbs-Thomson coefficient of Al-based binary alloys to be determined. The importance of Gibbs-Thomson coefficient for binary alloys is related to the reliability of predictions furnished by predictive cellular and dendritic growth models and of numerical computations of solidification thermal variables, which will be strongly dependent on the thermophysical properties assumed for the calculations. A numerical model based on Powell hybrid algorithm and a finite difference Jacobian approximation was coupled to a specific interface of a computational thermodynamics software in order to assess the excess Gibbs energy of the liquid phase, permitting the surface tension and Gibbs-Thomson coefficient for Al-Fe, Al-Ni, Al-Cu and Al-Si hypoeutectic alloys to be calculated. The computed results are presented as a function of the alloy composition.

Gibbs equilibrium averages and Bogolyubov measure

International Nuclear Information System (INIS)

Sankovich, D.P.

2011-01-01

Application of the functional integration methods in equilibrium statistical mechanics of quantum Bose-systems is considered. We show that Gibbs equilibrium averages of Bose-operators can be represented as path integrals over a special Gauss measure defined in the corresponding space of continuous functions. We consider some problems related to integration with respect to this measure

A logistic regression estimating function for spatial Gibbs point processes

DEFF Research Database (Denmark)

Baddeley, Adrian; Coeurjolly, Jean-François; Rubak, Ege

We propose a computationally efficient logistic regression estimating function for spatial Gibbs point processes. The sample points for the logistic regression consist of the observed point pattern together with a random pattern of dummy points. The estimating function is closely related to the p......We propose a computationally efficient logistic regression estimating function for spatial Gibbs point processes. The sample points for the logistic regression consist of the observed point pattern together with a random pattern of dummy points. The estimating function is closely related...

Boltzmann, Gibbs and Darwin-Fowler approaches in parastatistics

International Nuclear Information System (INIS)

Ponczek, R.L.; Yan, C.C.

1976-01-01

Derivations of the equilibrium values of occupation numbers are made using three approaches, namely, the Boltzmann 'elementary' one, the ensemble method of Gibbs, and that of Darwin and Fowler as well [pt

Continuous spin mean-field models : Limiting kernels and Gibbs properties of local transforms

NARCIS (Netherlands)

Kulske, Christof; Opoku, Alex A.

2008-01-01

We extend the notion of Gibbsianness for mean-field systems to the setup of general (possibly continuous) local state spaces. We investigate the Gibbs properties of systems arising from an initial mean-field Gibbs measure by application of given local transition kernels. This generalizes previous

Numerical implementation and oceanographic application of the Gibbs potential of ice

Directory of Open Access Journals (Sweden)

R. Feistel

2005-01-01

Full Text Available The 2004 Gibbs thermodynamic potential function of naturally abundant water ice is based on much more experimental data than its predecessors, is therefore significantly more accurate and reliable, and for the first time describes the entire temperature and pressure range of existence of this ice phase. It is expressed in the ITS-90 temperature scale and is consistent with the current scientific pure water standard, IAPWS-95, and the 2003 Gibbs potential of seawater. The combination of these formulations provides sublimation pressures, freezing points, and sea ice properties covering the parameter ranges of oceanographic interest. This paper provides source code examples in Visual Basic, Fortran and C++ for the computation of the Gibbs function of ice and its partial derivatives. It reports the most important related thermodynamic equations for ice and sea ice properties.

Local thermodynamics and the generalized Gibbs-Duhem equation in systems with long-range interactions.

Science.gov (United States)

Latella, Ivan; Pérez-Madrid, Agustín

2013-10-01

The local thermodynamics of a system with long-range interactions in d dimensions is studied using the mean-field approximation. Long-range interactions are introduced through pair interaction potentials that decay as a power law in the interparticle distance. We compute the local entropy, Helmholtz free energy, and grand potential per particle in the microcanonical, canonical, and grand canonical ensembles, respectively. From the local entropy per particle we obtain the local equation of state of the system by using the condition of local thermodynamic equilibrium. This local equation of state has the form of the ideal gas equation of state, but with the density depending on the potential characterizing long-range interactions. By volume integration of the relation between the different thermodynamic potentials at the local level, we find the corresponding equation satisfied by the potentials at the global level. It is shown that the potential energy enters as a thermodynamic variable that modifies the global thermodynamic potentials. As a result, we find a generalized Gibbs-Duhem equation that relates the potential energy to the temperature, pressure, and chemical potential. For the marginal case where the power of the decaying interaction potential is equal to the dimension of the space, the usual Gibbs-Duhem equation is recovered. As examples of the application of this equation, we consider spatially uniform interaction potentials and the self-gravitating gas. We also point out a close relationship with the thermodynamics of small systems.

A constrained optimization algorithm for total energy minimization in electronic structure calculations

International Nuclear Information System (INIS)

Yang Chao; Meza, Juan C.; Wang Linwang

2006-01-01

A new direct constrained optimization algorithm for minimizing the Kohn-Sham (KS) total energy functional is presented in this paper. The key ingredients of this algorithm involve projecting the total energy functional into a sequence of subspaces of small dimensions and seeking the minimizer of total energy functional within each subspace. The minimizer of a subspace energy functional not only provides a search direction along which the KS total energy functional decreases but also gives an optimal 'step-length' to move along this search direction. Numerical examples are provided to demonstrate that this new direct constrained optimization algorithm can be more efficient than the self-consistent field (SCF) iteration

Large scale inference in the Infinite Relational Model: Gibbs sampling is not enough

DEFF Research Database (Denmark)

Albers, Kristoffer Jon; Moth, Andreas Leon Aagard; Mørup, Morten

2013-01-01

. We find that Gibbs sampling can be computationally scaled to handle millions of nodes and billions of links. Investigating the behavior of the Gibbs sampler for different sizes of networks we find that the mixing ability decreases drastically with the network size, clearly indicating a need...

Hoelder continuity of energy minimizer maps between Riemannian polyhedra

International Nuclear Information System (INIS)

Bouziane, Taoufik

2004-10-01

The goal of the present paper is to establish some kind of regularity of an energy minimizer map between Riemannian polyhedra. More precisely, we will show the Hoelder continuity of local energy minimizers between Riemannian polyhedra with the target spaces without focal points. With this new result, we also complete our existence theorem obtained elsewhere, and consequently we generalize completely, to the case of target polyhedra without focal points (which is a weaker geometric condition than the nonpositivity of the curvature), the Eells-Fuglede's existence and regularity theorem which is the new version of the famous Eells-Sampson's theorem. (author)

On P-Adic Quasi Gibbs Measures for Q + 1-State Potts Model on the Cayley Tree

International Nuclear Information System (INIS)

Mukhamedov, Farrukh

2010-06-01

In the present paper we introduce a new class of p-adic measures, associated with q +1-state Potts model, called p-adic quasi Gibbs measure, which is totally different from the p-adic Gibbs measure. We establish the existence p-adic quasi Gibbs measures for the model on a Cayley tree. If q is divisible by p, then we prove the occurrence of a strong phase transition. If q and p are relatively prime, then there is a quasi phase transition. These results are totally different from the results of [F.M.Mukhamedov, U.A. Rozikov, Indag. Math. N.S. 15(2005) 85-100], since q is divisible by p, which means that q + 1 is not divided by p, so according to a main result of the mentioned paper, there is a unique and bounded p-adic Gibbs measure (different from p-adic quasi Gibbs measure). (author)

Determination of standard Gibbs free energy of formation for Ca2P2O7 and Ca(PO3)2 from solid-state EMF measurements using yttria stabilised zirconia as solid electrolyte

International Nuclear Information System (INIS)

Sandstroem, Malin Hannah; Bostroem, Dan; Rosen, Erik

2006-01-01

The equilibrium reactions: 3Ca 2 P 2 O 7 (s)+6Ni(s)-bar 2Ca 3 (PO 4 ) 2 (s)+2Ni 3 P(s)+52O 2 (g) and 2Ca(PO 3 ) 2 (s)+6Ni(s)-bar Ca 2 P 2 O 7 (s)+2Ni 3 P(s)+52O 2 (g) were studied in the temperature range 890K to 1140K. The oxygen equilibrium pressures were determined using galvanic cells incorporating yttria stabilized zirconia as solid electrolyte. From the measured data and using the literature values of standard Gibbs free energy of formation for Ca 3 (PO 4 ) 2 and Ni 3 P, the following relationship of the standard Gibbs free energy of formation for Ca 2 P 2 O 7 and Ca(PO 3 ) 2 were calculated:Δ f G o (Ca 2 P 2 O 7 )+/-11/(kJ.mol -1 )=-3475.9+1.5441(T/K)-0.1051(T/K).ln(T/K)andΔ f G o (Ca(PO 3 ) 2 )+/-12/(kJ.mol -1 )=-3334.8+6.1561(T/K)-0.6950(T/K).ln(T/K)

Free energy minimization to predict RNA secondary structures and computational RNA design.

Science.gov (United States)

Churkin, Alexander; Weinbrand, Lina; Barash, Danny

2015-01-01

Determining the RNA secondary structure from sequence data by computational predictions is a long-standing problem. Its solution has been approached in two distinctive ways. If a multiple sequence alignment of a collection of homologous sequences is available, the comparative method uses phylogeny to determine conserved base pairs that are more likely to form as a result of billions of years of evolution than by chance. In the case of single sequences, recursive algorithms that compute free energy structures by using empirically derived energy parameters have been developed. This latter approach of RNA folding prediction by energy minimization is widely used to predict RNA secondary structure from sequence. For a significant number of RNA molecules, the secondary structure of the RNA molecule is indicative of its function and its computational prediction by minimizing its free energy is important for its functional analysis. A general method for free energy minimization to predict RNA secondary structures is dynamic programming, although other optimization methods have been developed as well along with empirically derived energy parameters. In this chapter, we introduce and illustrate by examples the approach of free energy minimization to predict RNA secondary structures.

An Introduction to the DA-T Gibbs Sampler for the Two-Parameter Logistic (2PL Model and Beyond

Directory of Open Access Journals (Sweden)

Gunter Maris

2005-01-01

Full Text Available The DA-T Gibbs sampler is proposed by Maris and Maris (2002 as a Bayesian estimation method for a wide variety of Item Response Theory (IRT models. The present paper provides an expository account of the DAT Gibbs sampler for the 2PL model. However, the scope is not limited to the 2PL model. It is demonstrated how the DA-T Gibbs sampler for the 2PL may be used to build, quite easily, Gibbs samplers for other IRT models. Furthermore, the paper contains a novel, intuitive derivation of the Gibbs sampler and could be read for a graduate course on sampling.

Gibbs energy calculation of electrolytic plasma channel with inclusions of copper and copper oxide with Al-base

Science.gov (United States)

Posuvailo, V. M.; Klapkiv, M. D.; Student, M. M.; Sirak, Y. Y.; Pokhmurska, H. V.

2017-03-01

The oxide ceramic coating with copper inclusions was synthesized by the method of plasma electrolytic oxidation (PEO). Calculations of the Gibbs energies of reactions between the plasma channel elements with inclusions of copper and copper oxide were carried out. Two methods of forming the oxide-ceramic coatings on aluminum base in electrolytic plasma with copper inclusions were established. The first method - consist in the introduction of copper into the aluminum matrix, the second - copper oxide. During the synthesis of oxide ceramic coatings plasma channel does not react with copper and copper oxide-ceramic included in the coating. In the second case is reduction of copper oxide in interaction with elements of the plasma channel. The content of oxide-ceramic layer was investigated by X-ray and X-ray microelement analysis. The inclusions of copper, CuAl2, Cu9Al4 in the oxide-ceramic coatings were found. It was established that in the spark plasma channels alongside with the oxidation reaction occurs also the reaction aluminothermic reduction of the metal that allows us to dope the oxide-ceramic coating by metal the isobaric-isothermal potential oxidation of which is less negative than the potential of the aluminum oxide.

Inferring the Gibbs state of a small quantum system

International Nuclear Information System (INIS)

Rau, Jochen

2011-01-01

Gibbs states are familiar from statistical mechanics, yet their use is not limited to that domain. For instance, they also feature in the maximum entropy reconstruction of quantum states from incomplete measurement data. Outside the macroscopic realm, however, estimating a Gibbs state is a nontrivial inference task, due to two complicating factors: the proper set of relevant observables might not be evident a priori; and whenever data are gathered from a small sample only, the best estimate for the Lagrange parameters is invariably affected by the experimenter's prior bias. I show how the two issues can be tackled with the help of Bayesian model selection and Bayesian interpolation, respectively, and illustrate the use of these Bayesian techniques with a number of simple examples.

Numerical implementation and oceanographic application of the Gibbs thermodynamic potential of seawater

Directory of Open Access Journals (Sweden)

R. Feistel

2005-01-01

Full Text Available The 2003 Gibbs thermodynamic potential function represents a very accurate, compact, consistent and comprehensive formulation of equilibrium properties of seawater. It is expressed in the International Temperature Scale ITS-90 and is fully consistent with the current scientific pure water standard, IAPWS-95. Source code examples in FORTRAN, C++ and Visual Basic are presented for the numerical implementation of the potential function and its partial derivatives, as well as for potential temperature. A collection of thermodynamic formulas and relations is given for possible applications in oceanography, from density and chemical potential over entropy and potential density to mixing heat and entropy production. For colligative properties like vapour pressure, freezing points, and for a Gibbs potential of sea ice, the equations relating the Gibbs function of seawater to those of vapour and ice are presented.

The Ideal Ionic Liquid Salt Bridge for the Direct Determination of Gibbs Energies of Transfer of Single Ions, Part I: The Concept.

Science.gov (United States)

Radtke, Valentin; Ermantraut, Andreas; Himmel, Daniel; Koslowski, Thorsten; Leito, Ivo; Krossing, Ingo

2018-02-23

Described is a procedure for the thermodynamically rigorous, experimental determination of the Gibbs energy of transfer of single ions between solvents. The method is based on potential difference measurements between two electrochemical half cells with different solvents connected by an ideal ionic liquid salt bridge (ILSB). Discussed are the specific requirements for the IL with regard to the procedure, thus ensuring that the liquid junction potentials (LJP) at both ends of the ILSB are mostly canceled. The remaining parts of the LJPs can be determined by separate electromotive force measurements. No extra-thermodynamic assumptions are necessary for this procedure. The accuracy of the measurements depends, amongst others, on the ideality of the IL used, as shown in our companion paper Part II. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Gibbs energy modelling of the driving forces and calculation of the fcc/hcp martensitic transformation temperatures in Fe-Mn and Fe-Mn-Si alloys

International Nuclear Information System (INIS)

Cotes, S.; Fernandez Guillermet, A.; Sade, M.

1999-01-01

Very recent, accurate dilatometric measurements of the fcc hcp martensitic transformation (MT) temperatures are used to develop a new thermodynamic description of the fcc and hcp phases in the Fe-Mn-Si system, based on phenomenological models for the Gibbs energy function. The composition dependence of the driving forces for the fcc→hcp and the hcp→fcc MTs is established. Detailed calculations of the MT temperatures are reported, which are used to investigate the systematic effects of Si additions upon the MT temperatures of Fe-Mn alloys. A critical comparison with one of the most recent thermodynamic analyses of the Fe-Mn-Si system, which is due to Forsberg and Agren, is also presented. (orig.)

An efficient estimator for Gibbs random fields

Czech Academy of Sciences Publication Activity Database

Janžura, Martin

2014-01-01

Roč. 50, č. 6 (2014), s. 883-895 ISSN 0023-5954 R&D Projects: GA ČR(CZ) GBP402/12/G097 Institutional support: RVO:67985556 Keywords : Gibbs random field * efficient estimator * empirical estimator Subject RIV: BA - General Mathematics Impact factor: 0.541, year: 2014 http://library.utia.cas.cz/separaty/2015/SI/janzura-0441325.pdf

Periodic p-adic Gibbs Measures of q-State Potts Model on Cayley Trees I: The Chaos Implies the Vastness of the Set of p-Adic Gibbs Measures

Science.gov (United States)

Ahmad, Mohd Ali Khameini; Liao, Lingmin; Saburov, Mansoor

2018-06-01

We study the set of p-adic Gibbs measures of the q-state Potts model on the Cayley tree of order three. We prove the vastness of the set of the periodic p-adic Gibbs measures for such model by showing the chaotic behavior of the corresponding Potts-Bethe mapping over Q_p for the prime numbers p≡1 (mod 3). In fact, for 0< |θ -1|_p< |q|_p^2 < 1 where θ =\\exp _p(J) and J is a coupling constant, there exists a subsystem that is isometrically conjugate to the full shift on three symbols. Meanwhile, for 0< |q|_p^2 ≤ |θ -1|_p< |q|_p < 1, there exists a subsystem that is isometrically conjugate to a subshift of finite type on r symbols where r ≥ 4. However, these subshifts on r symbols are all topologically conjugate to the full shift on three symbols. The p-adic Gibbs measures of the same model for the prime numbers p=2,3 and the corresponding Potts-Bethe mapping are also discussed. On the other hand, for 0< |θ -1|_p< |q|_p < 1, we remark that the Potts-Bethe mapping is not chaotic when p=3 and p≡ 2 (mod 3) and we could not conclude the vastness of the set of the periodic p-adic Gibbs measures. In a forthcoming paper with the same title, we will treat the case 0< |q|_p ≤ |θ -1|_p < 1 for all prime numbers p.

Modeling adsorption of cationic surfactants at air/water interface without using the Gibbs equation.

Science.gov (United States)

Phan, Chi M; Le, Thu N; Nguyen, Cuong V; Yusa, Shin-ichi

2013-04-16

The Gibbs adsorption equation has been indispensable in predicting the surfactant adsorption at the interfaces, with many applications in industrial and natural processes. This study uses a new theoretical framework to model surfactant adsorption at the air/water interface without the Gibbs equation. The model was applied to two surfactants, C14TAB and C16TAB, to determine the maximum surface excesses. The obtained values demonstrated a fundamental change, which was verified by simulations, in the molecular arrangement at the interface. The new insights, in combination with recent discoveries in the field, expose the limitations of applying the Gibbs adsorption equation to cationic surfactants at the air/water interface.

Molecular mechanics calculations of proteins. Comparison of different energy minimization strategies

DEFF Research Database (Denmark)

Christensen, I T; Jørgensen, Flemming Steen

1997-01-01

A general strategy for performing energy minimization of proteins using the SYBYL molecular modelling program has been developed. The influence of several variables including energy minimization procedure, solvation, dielectric function and dielectric constant have been investigated in order...... to develop a general method, which is capable of producing high quality protein structures. Avian pancreatic polypeptide (APP) and bovine pancreatic phospholipase A2 (BP PLA2) were selected for the calculations, because high quality X-ray structures exist and because all classes of secondary structure...... for this protein. Energy minimized structures of the trimeric PLA2 from Indian cobra (N.n.n. PLA2) were used for assessing the impact of protein-protein interactions. Based on the above mentioned criteria, it could be concluded that using the following conditions: Dielectric constant epsilon = 4 or 20; a distance...

The MaxEnt extension of a quantum Gibbs family, convex geometry and geodesics

International Nuclear Information System (INIS)

Weis, Stephan

2015-01-01

We discuss methods to analyze a quantum Gibbs family in the ultra-cold regime where the norm closure of the Gibbs family fails due to discontinuities of the maximum-entropy inference. The current discussion of maximum-entropy inference and irreducible correlation in the area of quantum phase transitions is a major motivation for this research. We extend a representation of the irreducible correlation from finite temperatures to absolute zero

Calculation of the surface free energy of fcc copper nanoparticles

International Nuclear Information System (INIS)

Jia Ming; Lai Yanqing; Tian Zhongliang; Liu Yexiang

2009-01-01

Using molecular dynamics simulations with the modified analytic embedded-atom method we calculate the Gibbs free energy and surface free energy for fcc Cu bulk, and further obtain the Gibbs free energy of nanoparticles. Based on the Gibbs free energy of nanoparticles, we have investigated the heat capacity of copper nanoparticles. Calculation results indicate that the Gibbs free energy and the heat capacity of nanoparticles can be divided into two parts: bulk quantity and surface quantity. The molar heat capacity of the bulk sample is lower compared with the molar heat capacity of nanoparticles, and this difference increases with the decrease in the particle size. It is also observed that the size effect on the thermodynamic properties of Cu nanoparticles is not really significant until the particle is less than about 20 nm. It is the surface atoms that decide the size effect on the thermodynamic properties of nanoparticles

Existence and uniqueness of Gibbs states for a statistical mechanical polyacetylene model

International Nuclear Information System (INIS)

Park, Y.M.

1987-01-01

One-dimensional polyacetylene is studied as a model of statistical mechanics. In a semiclassical approximation the system is equivalent to a quantum XY model interacting with unbounded classical spins in one-dimensional lattice space Z. By establishing uniform estimates, an infinite-volume-limit Hilbert space, a strongly continuous time evolution group of unitary operators, and an invariant vector are constructed. Moreover, it is proven that any infinite-limit state satisfies Gibbs conditions. Finally, a modification of Araki's relative entropy method is used to establish the uniqueness of Gibbs states

Unifying hydrotropy under Gibbs phase rule.

Science.gov (United States)

Shimizu, Seishi; Matubayasi, Nobuyuki

2017-09-13

The task of elucidating the mechanism of solubility enhancement using hydrotropes has been hampered by the wide variety of phase behaviour that hydrotropes can exhibit, encompassing near-ideal aqueous solution, self-association, micelle formation, and micro-emulsions. Instead of taking a field guide or encyclopedic approach to classify hydrotropes into different molecular classes, we take a rational approach aiming at constructing a unified theory of hydrotropy based upon the first principles of statistical thermodynamics. Achieving this aim can be facilitated by the two key concepts: (1) the Gibbs phase rule as the basis of classifying the hydrotropes in terms of the degrees of freedom and the number of variables to modulate the solvation free energy; (2) the Kirkwood-Buff integrals to quantify the interactions between the species and their relative contributions to the process of solubilization. We demonstrate that the application of the two key concepts can in principle be used to distinguish the different molecular scenarios at work under apparently similar solubility curves observed from experiments. In addition, a generalization of our previous approach to solutes beyond dilution reveals the unified mechanism of hydrotropy, driven by a strong solute-hydrotrope interaction which overcomes the apparent per-hydrotrope inefficiency due to hydrotrope self-clustering.

Energy Efficient Smartphones: Minimizing the Energy Consumption of Smartphone GPUs using DVFS Governors

KAUST Repository

Ahmad, Enas M.

2013-05-15

Modern smartphones are being designed with increasing processing power, memory capacity, network communication, and graphics performance. Although all of these features are enriching and expanding the experience of a smartphone user, they are significantly adding an overhead on the limited energy of the battery. This thesis aims at enhancing the energy efficiency of modern smartphones and increasing their battery life by minimizing the energy consumption of smartphones Graphical Processing Unit (GPU). Smartphone operating systems are becoming fully hardware-accelerated, which implies relying on the GPU power for rendering all application graphics. In addition, the GPUs installed in smartphones are becoming more and more powerful by the day. This raises an energy consumption concern. We present a novel implementation of GPU Scaling Governors, a Dynamic Voltage and Frequency Scaling (DVFS) scheme implemented in the Android kernel to dynamically scale the GPU. The scheme includes four main governors: Performance, Powersave, Ondmand, and Conservative. Unlike previous studies which looked into the power efficiency of mobile GPUs only through simulation and power estimations, we have implemented our approach on a real modern smartphone GPU, and acquired actual energy measurements using an external power monitor. Our results show that the energy consumption of smartphones can be reduced up to 15% using the Conservative governor in 2D rendering mode, and up to 9% in 3D rendering mode, with minimal effect on the performance.

Vapor pressures and standard molar enthalpies, entropies, and Gibbs free energies of sublimation of 2,4- and 3,4-dinitrobenzoic acids

International Nuclear Information System (INIS)

Vecchio, Stefano; Brunetti, Bruno

2009-01-01

The vapor pressures of the solid and liquid 2,4- and 3,4-dinitrobenzoic acids were determined by torsion-effusion and thermogravimetry under both isothermal and non-isothermal conditions, respectively. From the temperature dependence of vapor pressure derived by the experimental torsion-effusion and thermogravimetry data the molar enthalpies of sublimation Δ cr g H m 0 ( ) and vaporization Δ l g H m 0 ( ) were determined, respectively, at the middle of the respective temperature intervals. The melting temperatures and the molar enthalpies of fusion of these compounds were measured by d.s.c. Finally, the results obtained by all the methods proposed were corrected at the reference temperature of 298.15 K using the estimated heat capacity differences between gas and liquid for vaporization experiments and the estimated heat capacity differences between gas and solid for sublimation experiments. Therefore, the averages of the standard (p o = 0.1 MPa) molar enthalpies, entropies and Gibbs free energies of sublimation at 298.15 K, have been derived.

Exploring Fourier Series and Gibbs Phenomenon Using Mathematica

Science.gov (United States)

Ghosh, Jonaki B.

2011-01-01

This article describes a laboratory module on Fourier series and Gibbs phenomenon which was undertaken by 32 Year 12 students. It shows how the use of CAS played the role of an "amplifier" by making higher level mathematical concepts accessible to students of year 12. Using Mathematica students were able to visualise Fourier series of…

Minimization of local impact of energy systems through exergy analysis

International Nuclear Information System (INIS)

Cassetti, Gabriele; Colombo, Emanuela

2013-01-01

Highlights: • The model proposed aims at minimizing local impact of energy systems. • The model is meant to minimize the impact starting from system thermodynamics. • The formulation combines exergy analysis and quantitative risk analysis. • The approach of the model is dual to Thermoeconomics. - Abstract: For the acceptability of energy systems, environmental impacts are becoming more and more important. One primary way for reducing impacts related to processes is by improving efficiency of plants. A key instrument currently used to verify such improvements is exergy analysis, extended to include also the environmental externalities generated by systems. Through exergy-based analyses, it is possible indeed to evaluate the overall amount of resources consumed along all the phases of the life cycle of a system, from construction to dismantling. However, resource consumption is a dimension of the impact of a system at global level, while it may not be considered a measure of its local impact. In the paper a complementary approach named Combined Risk and Exergy Analysis (CRExA) to assess impacts from major accidents in energy systems is proposed, based on the combination of classical exergy analysis and quantitative risk analysis (QRA). Impacts considered are focused on effects on human health. The approach leads to the identification of solutions to minimize damages of major accidents by acting on the energy system design

Minimal nuclear energy density functional

Science.gov (United States)

Bulgac, Aurel; Forbes, Michael McNeil; Jin, Shi; Perez, Rodrigo Navarro; Schunck, Nicolas

2018-04-01

We present a minimal nuclear energy density functional (NEDF) called "SeaLL1" that has the smallest number of possible phenomenological parameters to date. SeaLL1 is defined by seven significant phenomenological parameters, each related to a specific nuclear property. It describes the nuclear masses of even-even nuclei with a mean energy error of 0.97 MeV and a standard deviation of 1.46 MeV , two-neutron and two-proton separation energies with rms errors of 0.69 MeV and 0.59 MeV respectively, and the charge radii of 345 even-even nuclei with a mean error ɛr=0.022 fm and a standard deviation σr=0.025 fm . SeaLL1 incorporates constraints on the equation of state (EoS) of pure neutron matter from quantum Monte Carlo calculations with chiral effective field theory two-body (NN ) interactions at the next-to-next-to-next-to leading order (N3LO) level and three-body (NNN ) interactions at the next-to-next-to leading order (N2LO) level. Two of the seven parameters are related to the saturation density and the energy per particle of the homogeneous symmetric nuclear matter, one is related to the nuclear surface tension, two are related to the symmetry energy and its density dependence, one is related to the strength of the spin-orbit interaction, and one is the coupling constant of the pairing interaction. We identify additional phenomenological parameters that have little effect on ground-state properties but can be used to fine-tune features such as the Thomas-Reiche-Kuhn sum rule, the excitation energy of the giant dipole and Gamow-Teller resonances, the static dipole electric polarizability, and the neutron skin thickness.

Vapour pressure and excess Gibbs free energy of binary mixtures of hydrogen sulphide with ethane, propane, and n-butane at temperature of 182.33K

International Nuclear Information System (INIS)

Lobo, L.Q.; Ferreira, A.G.M.; Fonseca, I.M.A.; Senra, A.M.P.

2006-01-01

The vapour pressure of binary mixtures of hydrogen sulphide with ethane, propane, and n-butane was measured at T=182.33K covering most of the composition range. The excess Gibbs free energy of these mixtures has been derived from the measurements made. For the equimolar mixtures G m E (x 1 =0.5)=(835.5+/-5.8)J.mol -1 for (H 2 S+C 2 H 6 ) (820.1+/-2.4)J.mol -1 for (H 2 S+C 3 H 8 ), and (818.6+/-0.9)J.mol -1 for (H 2 S+n-C 4 H 10 ). The binary mixtures of H 2 S with ethane and with propane exhibit azeotropes, but that with n-butane does not

On the Tsallis Entropy for Gibbs Random Fields

Czech Academy of Sciences Publication Activity Database

Janžura, Martin

2014-01-01

Roč. 21, č. 33 (2014), s. 59-69 ISSN 1212-074X R&D Projects: GA ČR(CZ) GBP402/12/G097 Institutional research plan: CEZ:AV0Z1075907 Keywords : Tsallis entropy * Gibbs random fields * phase transitions * Tsallis entropy rate Subject RIV: BB - Applied Statistics, Operational Research http://library.utia.cas.cz/separaty/2014/SI/janzura-0441885.pdf

Discrete tomographic reconstruction of 2D polycrystal orientation maps from X-ray diffraction projections using Gibbs priors

DEFF Research Database (Denmark)

Rodek, L.; Knudsen, E.; Poulsen, H.F.

2005-01-01

discrete tomographic algorithm, applying image-modelling Gibbs priors and a homogeneity condition. The optimization of the objective function is accomplished via the Gibbs Sampler in conjunction with simulated annealing. In order to express the structure of the orientation map, the similarity...

Virial theorem and Gibbs thermodynamic potential for Coulomb systems

International Nuclear Information System (INIS)

Bobrov, V. B.; Trigger, S. A.

2014-01-01

Using the grand canonical ensemble and the virial theorem, we show that the Gibbs thermodynamic potential of the non-relativistic system of charged particles is uniquely defined by single-particle Green functions of electrons and nuclei. This result is valid beyond the perturbation theory with respect to the interparticle interaction

Virial theorem and Gibbs thermodynamic potential for Coulomb systems

OpenAIRE

Bobrov, V. B.; Trigger, S. A.

2013-01-01

Using the grand canonical ensemble and the virial theorem, we show that the Gibbs thermodynamic potential of the non-relativistic system of charged particles is uniquely defined by single-particle Green functions of electrons and nuclei. This result is valid beyond the perturbation theory with respect to the interparticle interaction.

A strategy to find minimal energy nanocluster structures.

Science.gov (United States)

Rogan, José; Varas, Alejandro; Valdivia, Juan Alejandro; Kiwi, Miguel

2013-11-05

An unbiased strategy to search for the global and local minimal energy structures of free standing nanoclusters is presented. Our objectives are twofold: to find a diverse set of low lying local minima, as well as the global minimum. To do so, we use massively the fast inertial relaxation engine algorithm as an efficient local minimizer. This procedure turns out to be quite efficient to reach the global minimum, and also most of the local minima. We test the method with the Lennard-Jones (LJ) potential, for which an abundant literature does exist, and obtain novel results, which include a new local minimum for LJ13 , 10 new local minima for LJ14 , and thousands of new local minima for 15≤N≤65. Insights on how to choose the initial configurations, analyzing the effectiveness of the method in reaching low-energy structures, including the global minimum, are developed as a function of the number of atoms of the cluster. Also, a novel characterization of the potential energy surface, analyzing properties of the local minima basins, is provided. The procedure constitutes a promising tool to generate a diverse set of cluster conformations, both two- and three-dimensional, that can be used as an input for refinement by means of ab initio methods. Copyright © 2013 Wiley Periodicals, Inc.

Sectors of solutions and minimal energies in classical Liouville theories for strings

International Nuclear Information System (INIS)

Johansson, L.; Kihlberg, A.; Marnelius, R.

1984-01-01

All classical solutions of the Liouville theory for strings having finite stable minimum energies are calculated explicitly together with their minimal energies. Our treatment automatically includes the set of natural solitonlike singularities described by Jorjadze, Pogrebkov, and Polivanov. Since the number of such singularities is preserved in time, a sector of solutions is not only characterized by its boundary conditions but also by its number of singularities. Thus, e.g., the Liouville theory with periodic boundary conditions has three different sectors of solutions with stable minimal energies containing zero, one, and two singularities. (Solutions with more singularities have no stable minimum energy.) It is argued that singular solutions do not make the string singular and therefore may be included in the string quantization

Three-Dimensional Dirac Oscillator with Minimal Length: Novel Phenomena for Quantized Energy

Directory of Open Access Journals (Sweden)

Malika Betrouche

2013-01-01

Full Text Available We study quantum features of the Dirac oscillator under the condition that the position and the momentum operators obey generalized commutationrelations that lead to the appearance of minimal length with the order of the Planck length, ∆xmin=ℏ3β+β′, where β and β′ are two positive small parameters. Wave functions of the system and the corresponding energy spectrum are derived rigorously. The presence of the minimal length accompanies a quadratic dependence of the energy spectrum on quantum number n, implying the property of hard confinement of the system. It is shown that the infinite degeneracy of energy levels appearing in the usual Dirac oscillator is vanished by the presence of the minimal length so long as β≠0. Not only in the nonrelativistic limit but also in the limit of the standard case (β=β′=0, our results reduce to well known usual ones.

Efficient modified Jacobi relaxation for minimizing the energy functional

International Nuclear Information System (INIS)

Park, C.H.; Lee, I.; Chang, K.J.

1993-01-01

We present an efficient scheme of diagonalizing large Hamiltonian matrices in a self-consistent manner. In the framework of the preconditioned conjugate gradient minimization of the energy functional, we replace the modified Jacobi relaxation for preconditioning and use for band-by-band minimization the restricted-block Davidson algorithm, in which only the previous wave functions and the relaxation vectors are included additionally for subspace diagonalization. Our scheme is found to be comparable with the preconditioned conjugate gradient method for both large ordered and disordered Si systems, while it is more rapidly converged for systems with transition-metal elements

Foraging site selection of two subspecies of Bar-tailed Godwit Limosa lapponica: time minimizers accept greater predation danger than energy minimizers

NARCIS (Netherlands)

Duijns, S.; Dijk, van J.G.B.; Spaans, B.; Jukema, J.; Boer, de W.F.; Piersma, Th.

2009-01-01

Different spatial distributions of food abundance and predators may urge birds to make a trade-off between food intake and danger. Such a trade-off might be solved in different ways in migrant birds that either follow a time-minimizing or energy-minimizing strategy; these strategies have been

Foraging site selection of two subspecies of Bar-tailed Godwit Limosa lapponica : time minimizers accept greater predation danger than energy minimizers

NARCIS (Netherlands)

Duijns, Sjoerd; van Dijk, Jacintha G. B.; Spaans, Bernard; Jukema, Joop; de Boer, Willem F.; Piersma, Theunis

2009-01-01

Different spatial distributions Of food abundance and predators may urge birds to make a trade-off between food intake and danger. Such a trade-off might be solved in different ways in migrant birds that either follow a time-minimizing or energy-minimizing strategy; these strategies have been

A Gibbs potential expansion with a quantic system made up of a large number of particles; Un developpement du potentiel de Gibbs d'un systeme compose d'un grand nombre de particules

Energy Technology Data Exchange (ETDEWEB)

Bloch, Claude; Dominicis, Cyrano de [Commissariat a l' energie atomique et aux energies alternatives - CEA, Centre d' Etudes Nucleaires de Saclay, Gif-sur-Yvette (France)

1959-07-01

Starting from an expansion derived in a previous work, we study the contribution to the Gibbs potential of the two-body dynamical correlations, taking into account the statistical correlations. Such a contribution is of interest for low density systems at low temperature. In the zero density limit, it reduces to the Beth Uhlenbeck expression of the second virial coefficient. For a system of fermions in the zero temperature limit, it yields the contribution of the Brueckner reaction matrix to the ground state energy, plus, under certain conditions, additional terms of the form exp. (β |Δ|), where the Δ are the binding energies of 'bound states' of the type first discussed by L. Cooper. Finally, we study the wave function of two particles immersed in a medium (defined by its temperature and chemical potential). lt satisfies an equation generalizing the Bethe Goldstone equation for an arbitrary temperature. Reprint of a paper published in 'Nuclear Physics' 10, 1959, p. 181-196 [French] Partant d'un developpement extrait d'un precedent travail, nous etudions la contribution au potentiel de Gibbs des relations dynamiques du systeme de deux corps, en tenant compte des relations statistiques. Une telle contribution presente de l'interet pour les systemes a densite faible et a basse temperature. A la densite limite zero, elle se ramene a l'expression de Beth Uhlenbeck du second coefficient virial. Pour un systeme de fermions a la temperature limite zero, il produit la contribution de la matrice de reaction de Brueckner au niveau fondamental, plus, dans certaines conditions, des termes additionnels de la forme exp. (β |Δ|), ou les Δ sont les energies de liaison des 'etats lies' du premier type, discutes auparavant par L. Cooper. Finalement, on etudie la fonction d'onde de deux particules immerges dans un milieu (definie par sa temperature et son potentiel chimique). Il satisfait a une equation generalisant l'equation de Bethe Goldstone pour une temperature arbitraire

One of Gibbs's ideas that has gone unnoticed (comment on chapter IX of his classic book)

International Nuclear Information System (INIS)

Sukhanov, Alexander D; Rudoi, Yurii G

2006-01-01

We show that contrary to the commonly accepted view, Chapter IX of Gibbs's book [1] contains the prolegomena to a macroscopic statistical theory that is qualitatively different from his own microscopic statistical mechanics. The formulas obtained by Gibbs were the first results in the history of physics related to the theory of fluctuations in any macroparameters, including temperature. (from the history of physics)

Detection of Cavities by Inverse Heat Conduction Boundary Element Method Using Minimal Energy Technique

International Nuclear Information System (INIS)

Choi, C. Y.

1997-01-01

A geometrical inverse heat conduction problem is solved for the infrared scanning cavity detection by the boundary element method using minimal energy technique. By minimizing the kinetic energy of temperature field, boundary element equations are converted to the quadratic programming problem. A hypothetical inner boundary is defined such that the actual cavity is located interior to the domain. Temperatures at hypothetical inner boundary are determined to meet the constraints of measurement error of surface temperature obtained by infrared scanning, and then boundary element analysis is performed for the position of an unknown boundary (cavity). Cavity detection algorithm is provided, and the effects of minimal energy technique on the inverse solution method are investigated by means of numerical analysis

Free energy minimization and information gain: The devil is in the details

NARCIS (Netherlands)

Kwisthout, J.H.P.; Rooij, I.J.E.I. van

2015-01-01

Contrary to Friston's previous work, this paper describes free energy minimization using categorical probability distributions over discrete states. This alternative mathematical framework exposes a fundamental, yet unnoticed challenge for the free energy principle. When considering discrete state

Energy levels of one-dimensional systems satisfying the minimal length uncertainty relation

Energy Technology Data Exchange (ETDEWEB)

Bernardo, Reginald Christian S., E-mail: rcbernardo@nip.upd.edu.ph; Esguerra, Jose Perico H., E-mail: jesguerra@nip.upd.edu.ph

2016-10-15

The standard approach to calculating the energy levels for quantum systems satisfying the minimal length uncertainty relation is to solve an eigenvalue problem involving a fourth- or higher-order differential equation in quasiposition space. It is shown that the problem can be reformulated so that the energy levels of these systems can be obtained by solving only a second-order quasiposition eigenvalue equation. Through this formulation the energy levels are calculated for the following potentials: particle in a box, harmonic oscillator, Pöschl–Teller well, Gaussian well, and double-Gaussian well. For the particle in a box, the second-order quasiposition eigenvalue equation is a second-order differential equation with constant coefficients. For the harmonic oscillator, Pöschl–Teller well, Gaussian well, and double-Gaussian well, a method that involves using Wronskians has been used to solve the second-order quasiposition eigenvalue equation. It is observed for all of these quantum systems that the introduction of a nonzero minimal length uncertainty induces a positive shift in the energy levels. It is shown that the calculation of energy levels in systems satisfying the minimal length uncertainty relation is not limited to a small number of problems like particle in a box and the harmonic oscillator but can be extended to a wider class of problems involving potentials such as the Pöschl–Teller and Gaussian wells.

Hydrogen production from sewage sludge by steam gasification

Energy Technology Data Exchange (ETDEWEB)

Aye, L.; Klinkajorn, P. [Melbourne Univ. International Technologies Centre, Melbourne, Victoria (Australia). Dept. of Civil and Environmental Engineering

2006-07-01

Because of the shortage of energy sources in the near future, renewable energy, such as biomass, has become an important source of energy. One of the most common approaches for producing gaseous fuels from biomass is gasification. The main product gases of gasification are hydrogen, carbon monoxide, methane and low molecular weight hydrocarbons. Because of the capability of very low emission at the point of use, the interest in using hydrogen for electrical power generation and in electric-vehicles has been increasing. Hydrogen from biomass steam gasification (SG) is a net zero green house gas emission fuel. Sewage sludge (SS) has a potential to produce hydrogen-rich gaseous fuel. Therefore, hydrogen production from sewage sludge may be a solution for cleaner fuel and the sewage sludge disposal problem. This paper presented the results of a computer model for SSSG by using Gibbs free energy minimization (GFEM) method. The computer model developed was used to determine the hydrogen production limits for various steam to biomass ratios. The paper presented an introduction to renewable energy and gasification and discussed the Gibbs free energy minimization method. The study used a RAND algorithm. It presented the computer model input parameters and discussed the results of the stoichiometric analysis and Gibbs free energy minimization. The energy requirement for hydrogen production was also presented. 17 refs., 1 tab., 6 figs.

Inverse Gaussian model for small area estimation via Gibbs sampling

African Journals Online (AJOL)

We present a Bayesian method for estimating small area parameters under an inverse Gaussian model. The method is extended to estimate small area parameters for finite populations. The Gibbs sampler is proposed as a mechanism for implementing the Bayesian paradigm. We illustrate the method by application to ...

Energy Hub’s Structural and Operational Optimization for Minimal Energy Usage Costs in Energy Systems

Directory of Open Access Journals (Sweden)

Thanh Tung Ha

2018-03-01

Full Text Available The structural and optimal operation of an Energy Hub (EH has a tremendous influence on the hub’s performance and reliability. This paper envisions an innovative methodology that prominently increases the synergy between structural and operational optimization and targets system cost affordability. The generalized energy system structure is presented theoretically with all selective hub sub-modules, including electric heater (EHe and solar sources block sub-modules. To minimize energy usage cost, an energy hub is proposed that consists of 12 kinds of elements (i.e., energy resources, conversion, and storage functions and is modeled mathematically in a General Algebraic Modeling System (GAMS, which indicates the optimal hub structure’s corresponding elements with binary variables (0, 1. Simulation results contrast with 144 various scenarios established in all 144 categories of hub structures, in which for each scenario the corresponding optimal operation cost is previously calculated. These case studies demonstrate the effectiveness of the suggested model and methodology. Finally, avenues for future research are also prospected.

Rigid Body Energy Minimization on Manifolds for Molecular Docking.

Science.gov (United States)

Mirzaei, Hanieh; Beglov, Dmitri; Paschalidis, Ioannis Ch; Vajda, Sandor; Vakili, Pirooz; Kozakov, Dima

2012-11-13

Virtually all docking methods include some local continuous minimization of an energy/scoring function in order to remove steric clashes and obtain more reliable energy values. In this paper, we describe an efficient rigid-body optimization algorithm that, compared to the most widely used algorithms, converges approximately an order of magnitude faster to conformations with equal or slightly lower energy. The space of rigid body transformations is a nonlinear manifold, namely, a space which locally resembles a Euclidean space. We use a canonical parametrization of the manifold, called the exponential parametrization, to map the Euclidean tangent space of the manifold onto the manifold itself. Thus, we locally transform the rigid body optimization to an optimization over a Euclidean space where basic optimization algorithms are applicable. Compared to commonly used methods, this formulation substantially reduces the dimension of the search space. As a result, it requires far fewer costly function and gradient evaluations and leads to a more efficient algorithm. We have selected the LBFGS quasi-Newton method for local optimization since it uses only gradient information to obtain second order information about the energy function and avoids the far more costly direct Hessian evaluations. Two applications, one in protein-protein docking, and the other in protein-small molecular interactions, as part of macromolecular docking protocols are presented. The code is available to the community under open source license, and with minimal effort can be incorporated into any molecular modeling package.

The Gibbs-Thomson equation for a spherical coherent precipitate with applications to nucleation

International Nuclear Information System (INIS)

Rottman, C.; Voorhees, P.W.; Johnson, W.C.

1988-01-01

The conditions for interfacial thermodynamic equilibrium form the basis for the derivation of a number of basic equations in materials science, including the various forms of the Gibbs-Thomson equation. The equilibrium conditions pertaining to a curved interface in a two-phase fluid system are well-known. In contrast, the conditions for thermodynamic equilibrium at a curved interface in nonhydrostatically stressed solids have only recently been examined. These conditions can be much different from those at a fluid interface and, as a result, the Gibbs-Thomson equation appropriate to coherent solids is likely to be considerably different from that for fluids. In this paper, the authors first derive the conditions necessary for thermodynamic equilibrium at the precipitate-matrix interface of a coherent spherical precipitate. The authors' derivation of these equilibrium conditions includes a correction to the equilibrium conditions of Johnson and Alexander for a spherical precipitate in an isotropic matrix. They then use these conditions to derive the dependence of the interfacial precipitate and matrix concentrations on precipitate radius (Gibbs-Thomson equation) for a such a precipitate. In addition, these relationships are then used to calculate the critical radius for the nucleation of a coherent misfitting precipitate

Periodic-cylinder vesicle with minimal energy

International Nuclear Information System (INIS)

Xiao-Hua, Zhou

2010-01-01

We give some details about the periodic cylindrical solution found by Zhang and Ou-Yang in [1996 Phys. Rev. E 53 4206] for the general shape equation of vesicle. Three different kinds of periodic cylindrical surfaces and a special closed cylindrical surface are obtained. Using the elliptic functions contained in mathematic, we find that this periodic shape has the minimal total energy for one period when the period–amplitude ratio β ≈ 1.477, and point out that it is a discontinuous deformation between plane and this periodic shape. Our results also are suitable for DNA and multi-walled carbon nanotubes (MWNTs). (cross-disciplinary physics and related areas of science and technology)

A Comparative Study for Orthogonal Subspace Projection and Constrained Energy Minimization

National Research Council Canada - National Science Library

Du, Qian; Ren, Hsuan; Chang, Chein-I

2003-01-01

...: orthogonal subspace projection (OSP) and constrained energy minimization (CEM). It is shown that they are closely related and essentially equivalent provided that the noise is white with large SNR...

LA CASA GIBBS Y EL MONOPOLIO SALITRERO PERUANO: 1876-1878

Directory of Open Access Journals (Sweden)

Manuel Ravest Mora

2008-06-01

Full Text Available El objeto de este breve trabajo es mostrar la disposición de Anthony Gibbs & Sons, y de sus filiales, a apoyar el proyecto monopólico salitrero del Perú con recursos monetarios y los manejos de sus directores en la única empresa que, dada su capacidad de elaboración, podía hacerlo fracasar: la Compañía de Salitres y Ferrocarril de Antofagasta, de la que Gibbs era el segundo mayor accionista. Para el gobierno chileno la causa primaria de la guerra de 1879 fue el intento del Perú por monopolizar la producción salitrera. Bolivia, su aliada secreta desde 1873, colaboró arrendándole y vendiéndole sus depósitos de nitrato, e imponiendo a la exportación del salitre un tributo que infringió la condición -estipulada en un Tratado de Límites- bajo la cual Chile le cedió territorio. Su recuperación manu militari inició el conflicto. A partir de la segunda mitad del siglo pasado esta tesis economicista-legalista fue cuestionada en Chile y en el exterior, desplazando el acento causal al reordenamiento de los mercados de materias primas -de las que los beligerantes eran exportadores- a consecuencia de la crisis mundial de la década de 1870.This brief study aims at showing Anthony Gibbs & Sons disposition in supporting the Peruvian monopolistic nitrate project with monetary resources and its Director's influences in the only company which, due its production's capacity, could make the project fail: the Chilean Antofagasta Nitrate and Railway Co. in which Gibbs was the second most important stockholder. According to Chilean government the primary cause of 1879's war was Peru's attempt to monopolize nitrate production. Bolivia, its secret allied since 1873, helped renting and selling him her nitrate fields and imposing a tax on the nitrate exports of the Chilean company in Antofagasta, thus violating the condition stated in a Border Treaty by which Chile had ceded territory. Its recovery through the use of military forcé was the first act

Microgrids: Energy management by loss minimization technique

Energy Technology Data Exchange (ETDEWEB)

Basu, A.K. [Electrical Engineering Dept., Jadavpur University & 20/2, Khanpur Road, Kolkata 700047 (India); Chowdhury, S.; Chowdhury, S.P. [Electrical Engineering Department, University of Cape Town & Private Bag X3, Menzies Building, Room-517, Rondebosch, Cape Town 7701 (India)

2011-07-01

Energy management is a techno-economic issue, which dictates, in the context of microgrids, how optimal investment in technology front could bring optimal power quality and reliability (PQR) of supply to the consumers. Investment in distributed energy resources (DERs), with their connection to the utility grid at optimal locations and with optimal sizes, saves energy in the form of line loss reduction. Line loss reduction is the indirect benefit to the microgrid owner who may recover it as an incentive from utility. The present paper focuses on planning of optimal siting and sizing of DERs based on minimization of line loss. Optimal siting is done, here, on the loss sensitivity index (LSI) method and optimal sizing by differential evolution (DE) algorithms, which is, again, compared with particle swarm optimization (PSO) technique. Studies are conducted on 6-bus and 14-bus radial networks under islanded mode of operation with electric demand profile. Islanding helps planning of DER capacity of microgrid, which is self-sufficient to cater its own consumers without utility's support.

Development of a waste minimization plan for a Department of Energy remedial action program: Ideas for minimizing waste in remediation scenarios

International Nuclear Information System (INIS)

Hubbard, Linda M.; Galen, Glen R.

1992-01-01

Waste minimization has become an important consideration in the management of hazardous waste because of regulatory as well as cost considerations. Waste minimization techniques are often process specific or industry specific and generally are not applicable to site remediation activities. This paper will examine ways in which waste can be minimized in a remediation setting such as the U.S. Department of Energy's Formerly Utilized Sites Remedial Action Program, where the bulk of the waste produced results from remediating existing contamination, not from generating new waste. (author)

Cooperative Content Distribution over Wireless Networks for Energy and Delay Minimization

KAUST Repository

Atat, Rachad

2012-06-01

Content distribution with mobile-to-mobile cooperation is studied. Data is sent to mobile terminals on a long range link then the terminals exchange the content using an appropriate short range wireless technology. Unicasting and multicasting are investigated, both on the long range and short range links. Energy minimization is formulated as an optimization problem for each scenario, and the optimal solutions are determined in closed form. Moreover, the schemes are applied in public safety vehicular networks, where Long Term Evolution (LTE) network is used for the long range link, while IEEE 802.11 p is considered for inter-vehicle collaboration on the short range links. Finally, relay-based multicasting is applied in high speed trains for energy and delay minimization. Results show that cooperative schemes outperform non-cooperative ones and other previous related work in terms of energy and delay savings. Furthermore, practical implementation aspects of the proposed methods are also discussed.

Minimizing Energy Spread In The REX/HIE-ISOLDE Linac

CERN Document Server

Yucemoz, Mert

2017-01-01

This report tries to minimize the energy spread of the beam at the end of the REX-HIE-ISOLDE Linac using the last RF cavity as a buncher. Beams with very low energy spread are often required by the users of the facility In addition, one of the main reason to have minimum energy spread in longitudinal phase space is that higher beam energy spread translates in to a position spread after interacting with target. This causes an overlap in the position of different particles that makes it difficult to distinguish them. Hence, in order to find the operation settings for minimum energy spread at the end of the REX-HIE-ISOLDE linac and to inspect the ongoing physics, several functions on Matlab were created that runs beam dynamics program called “TRACKV39” that provides some graphs and values as a result for analysis.

GibbsCluster: unsupervised clustering and alignment of peptide sequences

DEFF Research Database (Denmark)

Andreatta, Massimo; Alvarez, Bruno; Nielsen, Morten

2017-01-01

motif characterizing each cluster. Several parameters are available to customize cluster analysis, including adjustable penalties for small clusters and overlapping groups and a trash cluster to remove outliers. As an example application, we used the server to deconvolute multiple specificities in large......-scale peptidome data generated by mass spectrometry. The server is available at http://www.cbs.dtu.dk/services/GibbsCluster-2.0....

Simultaneous alignment and clustering of peptide data using a Gibbs sampling approach

DEFF Research Database (Denmark)

Andreatta, Massimo; Lund, Ole; Nielsen, Morten

2013-01-01

Motivation: Proteins recognizing short peptide fragments play a central role in cellular signaling. As a result of high-throughput technologies, peptide-binding protein specificities can be studied using large peptide libraries at dramatically lower cost and time. Interpretation of such large...... peptide datasets, however, is a complex task, especially when the data contain multiple receptor binding motifs, and/or the motifs are found at different locations within distinct peptides.Results: The algorithm presented in this article, based on Gibbs sampling, identifies multiple specificities...... of unaligned peptide datasets of variable length. Example applications described in this article include mixtures of binders to different MHC class I and class II alleles, distinct classes of ligands for SH3 domains and sub-specificities of the HLA-A*02:01 molecule.Availability: The Gibbs clustering method...

Uniqueness of Gibbs Measure for Models with Uncountable Set of Spin Values on a Cayley Tree

International Nuclear Information System (INIS)

Eshkabilov, Yu. Kh.; Haydarov, F. H.; Rozikov, U. A.

2013-01-01

We consider models with nearest-neighbor interactions and with the set [0, 1] of spin values, on a Cayley tree of order K ≥ 1. It is known that the ‘splitting Gibbs measures’ of the model can be described by solutions of a nonlinear integral equation. For arbitrary k ≥ 2 we find a sufficient condition under which the integral equation has unique solution, hence under the condition the corresponding model has unique splitting Gibbs measure.

Energy minimization in medical image analysis: Methodologies and applications.

Science.gov (United States)

Zhao, Feng; Xie, Xianghua

2016-02-01

Energy minimization is of particular interest in medical image analysis. In the past two decades, a variety of optimization schemes have been developed. In this paper, we present a comprehensive survey of the state-of-the-art optimization approaches. These algorithms are mainly classified into two categories: continuous method and discrete method. The former includes Newton-Raphson method, gradient descent method, conjugate gradient method, proximal gradient method, coordinate descent method, and genetic algorithm-based method, while the latter covers graph cuts method, belief propagation method, tree-reweighted message passing method, linear programming method, maximum margin learning method, simulated annealing method, and iterated conditional modes method. We also discuss the minimal surface method, primal-dual method, and the multi-objective optimization method. In addition, we review several comparative studies that evaluate the performance of different minimization techniques in terms of accuracy, efficiency, or complexity. These optimization techniques are widely used in many medical applications, for example, image segmentation, registration, reconstruction, motion tracking, and compressed sensing. We thus give an overview on those applications as well. Copyright © 2015 John Wiley & Sons, Ltd.

Free-energy minimization and the dark-room problem.

Science.gov (United States)

Friston, Karl; Thornton, Christopher; Clark, Andy

2012-01-01

Recent years have seen the emergence of an important new fundamental theory of brain function. This theory brings information-theoretic, Bayesian, neuroscientific, and machine learning approaches into a single framework whose overarching principle is the minimization of surprise (or, equivalently, the maximization of expectation). The most comprehensive such treatment is the "free-energy minimization" formulation due to Karl Friston (see e.g., Friston and Stephan, 2007; Friston, 2010a,b - see also Fiorillo, 2010; Thornton, 2010). A recurrent puzzle raised by critics of these models is that biological systems do not seem to avoid surprises. We do not simply seek a dark, unchanging chamber, and stay there. This is the "Dark-Room Problem." Here, we describe the problem and further unpack the issues to which it speaks. Using the same format as the prolog of Eddington's Space, Time, and Gravitation (Eddington, 1920) we present our discussion as a conversation between: an information theorist (Thornton), a physicist (Friston), and a philosopher (Clark).

Rigorous force field optimization principles based on statistical distance minimization

Energy Technology Data Exchange (ETDEWEB)

Vlcek, Lukas, E-mail: vlcekl1@ornl.gov [Chemical Sciences Division, Geochemistry & Interfacial Sciences Group, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6110 (United States); Joint Institute for Computational Sciences, University of Tennessee, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6173 (United States); Chialvo, Ariel A. [Chemical Sciences Division, Geochemistry & Interfacial Sciences Group, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6110 (United States)

2015-10-14

We use the concept of statistical distance to define a measure of distinguishability between a pair of statistical mechanical systems, i.e., a model and its target, and show that its minimization leads to general convergence of the model’s static measurable properties to those of the target. We exploit this feature to define a rigorous basis for the development of accurate and robust effective molecular force fields that are inherently compatible with coarse-grained experimental data. The new model optimization principles and their efficient implementation are illustrated through selected examples, whose outcome demonstrates the higher robustness and predictive accuracy of the approach compared to other currently used methods, such as force matching and relative entropy minimization. We also discuss relations between the newly developed principles and established thermodynamic concepts, which include the Gibbs-Bogoliubov inequality and the thermodynamic length.

Energy Analysis in Combined Reforming of Propane

Directory of Open Access Journals (Sweden)

K. Moon

2013-01-01

Full Text Available Combined (steam and CO2 reforming is one of the methods to produce syngas for different applications. An energy requirement analysis of steam reforming to dry reforming with intermediate steps of steam reduction and equivalent CO2 addition to the feed fuel for syngas generation has been done to identify condition for optimum process operation. Thermodynamic equilibrium data for combined reforming was generated for temperature range of 400–1000°C at 1 bar pressure and combined oxidant (CO2 + H2O stream to propane (fuel ratio of 3, 6, and 9 by employing the Gibbs free energy minimization algorithm of HSC Chemistry software 5.1. Total energy requirement including preheating and reaction enthalpy calculations were done using the equilibrium product composition. Carbon and methane formation was significantly reduced in combined reforming than pure dry reforming, while the energy requirements were lower than pure steam reforming. Temperatures of minimum energy requirement were found in the data analysis of combined reforming which were optimum for the process.

Inverse problems with non-trivial priors: efficient solution through sequential Gibbs sampling

DEFF Research Database (Denmark)

Hansen, Thomas Mejer; Cordua, Knud Skou; Mosegaard, Klaus

2012-01-01

Markov chain Monte Carlo methods such as the Gibbs sampler and the Metropolis algorithm can be used to sample solutions to non-linear inverse problems. In principle, these methods allow incorporation of prior information of arbitrary complexity. If an analytical closed form description of the prior...... is available, which is the case when the prior can be described by a multidimensional Gaussian distribution, such prior information can easily be considered. In reality, prior information is often more complex than can be described by the Gaussian model, and no closed form expression of the prior can be given....... We propose an algorithm, called sequential Gibbs sampling, allowing the Metropolis algorithm to efficiently incorporate complex priors into the solution of an inverse problem, also for the case where no closed form description of the prior exists. First, we lay out the theoretical background...

Sculpting proteins interactively: continual energy minimization embedded in a graphical modeling system.

Science.gov (United States)

Surles, M C; Richardson, J S; Richardson, D C; Brooks, F P

1994-02-01

We describe a new paradigm for modeling proteins in interactive computer graphics systems--continual maintenance of a physically valid representation, combined with direct user control and visualization. This is achieved by a fast algorithm for energy minimization, capable of real-time performance on all atoms of a small protein, plus graphically specified user tugs. The modeling system, called Sculpt, rigidly constrains bond lengths, bond angles, and planar groups (similar to existing interactive modeling programs), while it applies elastic restraints to minimize the potential energy due to torsions, hydrogen bonds, and van der Waals and electrostatic interactions (similar to existing batch minimization programs), and user-specified springs. The graphical interface can show bad and/or favorable contacts, and individual energy terms can be turned on or off to determine their effects and interactions. Sculpt finds a local minimum of the total energy that satisfies all the constraints using an augmented Lagrange-multiplier method; calculation time increases only linearly with the number of atoms because the matrix of constraint gradients is sparse and banded. On a 100-MHz MIPS R4000 processor (Silicon Graphics Indigo), Sculpt achieves 11 updates per second on a 20-residue fragment and 2 updates per second on an 80-residue protein, using all atoms except non-H-bonding hydrogens, and without electrostatic interactions. Applications of Sculpt are described: to reverse the direction of bundle packing in a designed 4-helix bundle protein, to fold up a 2-stranded beta-ribbon into an approximate beta-barrel, and to design the sequence and conformation of a 30-residue peptide that mimics one partner of a protein subunit interaction. Computer models that are both interactive and physically realistic (within the limitations of a given force field) have 2 significant advantages: (1) they make feasible the modeling of very large changes (such as needed for de novo design), and

Uniqueness of Gibbs states and global Markov property for Euclidean fields

International Nuclear Information System (INIS)

Albeverio, S.; Hoeegh-Krohn, R.

1981-01-01

The authors briefly discuss the proof of the uniqueness of solutions of the DLR equations (uniqueness of Gibbs states) in the class of regular generalized random fields (in the sense of having second moments bounded by those of some Euclidean field), for the Euclidean fields with trigonometric interaction. (Auth.)

[Possible changes in energy-minimizer mechanisms of locomotion due to chronic low back pain - a literature review].

Science.gov (United States)

de Carvalho, Alberito Rodrigo; Andrade, Alexandro; Peyré-Tartaruga, Leonardo Alexandre

2015-01-01

One goal of the locomotion is to move the body in the space at the most economical way possible. However, little is known about the mechanical and energetic aspects of locomotion that are affected by low back pain. And in case of occurring some damage, little is known about how the mechanical and energetic characteristics of the locomotion are manifested in functional activities, especially with respect to the energy-minimizer mechanisms during locomotion. This study aimed: a) to describe the main energy-minimizer mechanisms of locomotion; b) to check if there are signs of damage on the mechanical and energetic characteristics of the locomotion due to chronic low back pain (CLBP) which may endanger the energy-minimizer mechanisms. This study is characterized as a narrative literature review. The main theory that explains the minimization of energy expenditure during the locomotion is the inverted pendulum mechanism, by which the energy-minimizer mechanism converts kinetic energy into potential energy of the center of mass and vice-versa during the step. This mechanism is strongly influenced by spatio-temporal gait (locomotion) parameters such as step length and preferred walking speed, which, in turn, may be severely altered in patients with chronic low back pain. However, much remains to be understood about the effects of chronic low back pain on the individual's ability to practice an economic locomotion, because functional impairment may compromise the mechanical and energetic characteristics of this type of gait, making it more costly. Thus, there are indications that such changes may compromise the functional energy-minimizer mechanisms. Copyright © 2014 Elsevier Editora Ltda. All rights reserved.

New insights gained on mechanisms of low-energy proton-induced SEUs by minimizing energy straggle

International Nuclear Information System (INIS)

Dodds, Nathaniel Anson; Dodd, Paul E.; Shaneyfelt, Marty R.; Sexton, Frederick W.; Martinez, Marino J.; Black, Jeffrey D.; Marshall, P. W.; Reed, R. A.; McCurdy, M. W.; Weller, R. A.; Pellish, J. A.; Rodbell, K. P.; Gordon, M. S.

2015-01-01

In this study, we present low-energy proton single-event upset (SEU) data on a 65 nm SOI SRAM whose substrate has been completely removed. Since the protons only had to penetrate a very thin buried oxide layer, these measurements were affected by far less energy loss, energy straggle, flux attrition, and angular scattering than previous datasets. The minimization of these common sources of experimental interference allows more direct interpretation of the data and deeper insight into SEU mechanisms. The results show a strong angular dependence, demonstrate that energy straggle, flux attrition, and angular scattering affect the measured SEU cross sections, and prove that proton direct ionization is the dominant mechanism for low-energy proton-induced SEUs in these circuits

Cooperative relay-based multicasting for energy and delay minimization

KAUST Repository

Atat, Rachad

2012-08-01

Relay-based multicasting for the purpose of cooperative content distribution is studied. Optimized relay selection is performed with the objective of minimizing the energy consumption or the content distribution delay within a cluster of cooperating mobiles. Two schemes are investigated. The first consists of the BS sending the data only to the relay, and the second scheme considers the scenario of threshold-based multicasting by the BS, where a relay is selected to transmit the data to the mobiles that were not able to receive the multicast data. Both schemes show significant superiority compared to the non-cooperative scenarios, in terms of energy consumption and delay reduction. © 2012 IEEE.

Quantitative Boltzmann-Gibbs Principles via Orthogonal Polynomial Duality

Science.gov (United States)

Ayala, Mario; Carinci, Gioia; Redig, Frank

2018-06-01

We study fluctuation fields of orthogonal polynomials in the context of particle systems with duality. We thereby obtain a systematic orthogonal decomposition of the fluctuation fields of local functions, where the order of every term can be quantified. This implies a quantitative generalization of the Boltzmann-Gibbs principle. In the context of independent random walkers, we complete this program, including also fluctuation fields in non-stationary context (local equilibrium). For other interacting particle systems with duality such as the symmetric exclusion process, similar results can be obtained, under precise conditions on the n particle dynamics.

The importance of the photosynthetic Gibbs effect in the elucidation of the Calvin-Benson-Bassham cycle.

Science.gov (United States)

Ebenhöh, Oliver; Spelberg, Stephanie

2018-02-19

The photosynthetic carbon reduction cycle, or Calvin-Benson-Bassham (CBB) cycle, is now contained in every standard biochemistry textbook. Although the cycle was already proposed in 1954, it is still the subject of intense research, and even the structure of the cycle, i.e. the exact series of reactions, is still under debate. The controversy about the cycle's structure was fuelled by the findings of Gibbs and Kandler in 1956 and 1957, when they observed that radioactive 14 CO 2 was dynamically incorporated in hexoses in a very atypical and asymmetrical way, a phenomenon later termed the 'photosynthetic Gibbs effect'. Now, it is widely accepted that the photosynthetic Gibbs effect is not in contradiction to the reaction scheme proposed by CBB, but the arguments given have been largely qualitative and hand-waving. To fully appreciate the controversy and to understand the difficulties in interpreting the Gibbs effect, it is illustrative to illuminate the history of the discovery of the CBB cycle. We here give an account of central scientific advances and discoveries, which were essential prerequisites for the elucidation of the cycle. Placing the historic discoveries in the context of the modern textbook pathway scheme illustrates the complexity of the cycle and demonstrates why especially dynamic labelling experiments are far from easy to interpret. We conclude by arguing that it requires sound theoretical approaches to resolve conflicting interpretations and to provide consistent quantitative explanations. © 2018 The Author(s).

An existence result of energy minimizer maps between Riemannian polyhedra

International Nuclear Information System (INIS)

Bouziane, T.

2004-06-01

In this paper, we prove the existence of energy minimizers in each free homotopy class of maps between polyhedra with target space without focal points. Our proof involves a careful study of some geometric properties of Riemannian polyhedra without focal points. Among other things, we show that on the relevant polyhedra, there exists a convex supporting function. (author)

Gibbs paradox of entropy of mixing experimental facts. Its rejection, and the theoretical consequences

International Nuclear Information System (INIS)

Lin, Shu-Kun

1996-01-01

Gibbs paradox statement of entropy of mixing has been regarded as the theoretical foundation of statistical mechanics, quantum theory and biophysics. However, all the relevant chemical experimental observations and logical analyses indicate that the Gibbs paradox statement is false. I prove that this statement is wrong: Gibbs paradox statement implies that entropy decreases with the increase in symmetry (as represented by a symmetry number σ; see any statistical mechanics textbook). From group theory any system has at least a symmetry number σ=1 which is the identity operation for a strictly asymmetric system. It follows that the entropy of a system is equal to, or less than, zero. However, from either von Neumann-Shannon entropy formula (S(w) =-Σ ω in p 1 ) or the Boltzmann entropy formula (S = in w) and the original definition, entropy is non-negative. Therefore, this statement is false. It should not be a surprise that for the first time, many outstanding problems such as the validity of Pauling's resonance theory, the explanation of second order phase transition phenomena, the biophysical problem of protein folding and the related hydrophobic effect, etc., can be solved. Empirical principles such as Pauli principle (and Hund's rule) and HSAB principle, etc., can also be given a theoretical explanation

Improved prediction of MHC class I and class II epitopes using a novel Gibbs sampling approach

DEFF Research Database (Denmark)

Nielsen, Morten; Lundegaard, Claus; Worning, Peder

2004-01-01

Prediction of which peptides will bind a specific major histocompatibility complex (MHC) constitutes an important step in identifying potential T-cell epitopes suitable as vaccine candidates. MHC class II binding peptides have a broad length distribution complicating such predictions. Thus......, identifying the correct alignment is a crucial part of identifying the core of an MHC class II binding motif. In this context, we wish to describe a novel Gibbs motif sampler method ideally suited for recognizing such weak sequence motifs. The method is based on the Gibbs sampling method, and it incorporates...

Predicting Consensus Structures for RNA Alignments Via Pseudo-Energy Minimization

Directory of Open Access Journals (Sweden)

Junilda Spirollari

2009-01-01

Full Text Available Thermodynamic processes with free energy parameters are often used in algorithms that solve the free energy minimization problem to predict secondary structures of single RNA sequences. While results from these algorithms are promising, an observation is that single sequence-based methods have moderate accuracy and more information is needed to improve on RNA secondary structure prediction, such as covariance scores obtained from multiple sequence alignments. We present in this paper a new approach to predicting the consensus secondary structure of a set of aligned RNA sequences via pseudo-energy minimization. Our tool, called RSpredict, takes into account sequence covariation and employs effective heuristics for accuracy improvement. RSpredict accepts, as input data, a multiple sequence alignment in FASTA or ClustalW format and outputs the consensus secondary structure of the input sequences in both the Vienna style Dot Bracket format and the Connectivity Table format. Our method was compared with some widely used tools including KNetFold, Pfold and RNAalifold. A comprehensive test on different datasets including Rfam sequence alignments and a multiple sequence alignment obtained from our study on the Drosophila X chromosome reveals that RSpredict is competitive with the existing tools on the tested datasets. RSpredict is freely available online as a web server and also as a jar file for download at http:// datalab.njit.edu/biology/RSpredict.

Boiling point determination using adiabatic Gibbs ensemble Monte Carlo simulations: application to metals described by embedded-atom potentials.

Science.gov (United States)

Gelb, Lev D; Chakraborty, Somendra Nath

2011-12-14

The normal boiling points are obtained for a series of metals as described by the "quantum-corrected Sutton Chen" (qSC) potentials [S.-N. Luo, T. J. Ahrens, T. Çağın, A. Strachan, W. A. Goddard III, and D. C. Swift, Phys. Rev. B 68, 134206 (2003)]. Instead of conventional Monte Carlo simulations in an isothermal or expanded ensemble, simulations were done in the constant-NPH adabatic variant of the Gibbs ensemble technique as proposed by Kristóf and Liszi [Chem. Phys. Lett. 261, 620 (1996)]. This simulation technique is shown to be a precise tool for direct calculation of boiling temperatures in high-boiling fluids, with results that are almost completely insensitive to system size or other arbitrary parameters as long as the potential truncation is handled correctly. Results obtained were validated using conventional NVT-Gibbs ensemble Monte Carlo simulations. The qSC predictions for boiling temperatures are found to be reasonably accurate, but substantially underestimate the enthalpies of vaporization in all cases. This appears to be largely due to the systematic overestimation of dimer binding energies by this family of potentials, which leads to an unsatisfactory description of the vapor phase. © 2011 American Institute of Physics

Extensitivity of entropy and modern form of Gibbs paradox

International Nuclear Information System (INIS)

Home, D.; Sengupta, S.

1981-01-01

The extensivity property of entropy is clarified in the light of a critical examination of the entropy formula based on quantum statistics and the relevant thermodynamic requirement. The modern form of the Gibbs paradox, related to the discontinuous jump in entropy due to identity or non-identity of particles, is critically investigated. Qualitative framework of a new resolution of this paradox, which analyses the general effect of distinction mark on the Hamiltonian of a system of identical particles, is outlined. (author)

Fast covariance estimation for innovations computed from a spatial Gibbs point process

DEFF Research Database (Denmark)

Coeurjolly, Jean-Francois; Rubak, Ege

In this paper, we derive an exact formula for the covariance of two innovations computed from a spatial Gibbs point process and suggest a fast method for estimating this covariance. We show how this methodology can be used to estimate the asymptotic covariance matrix of the maximum pseudo...

Market clearing of joint energy and reserves auctions using augmented payment minimization

International Nuclear Information System (INIS)

Amjady, N.; Aghaei, J.; Shayanfar, H.A.

2009-01-01

This paper presents the market clearing of joint energy and reserves auctions and its mathematical formulation, focusing on a possible implementation of the Payment Cost Minimization (PCM). It also discusses another key point in debate: whether market clearing algorithm should minimize offer costs or payment costs? An aggregated simultaneous market clearing approach is proposed for provision of ancillary services as well as energy, which is in the form of Mixed Integer Nonlinear Programming (MINLP) formulation. In the MINLP formulation of the market clearing process, the objective function (Payment cost or offer cost) are optimized while meeting AC power flow constraints, system reserve requirements and lost opportunity cost (LOC) considerations. The model is applied to the IEEE 24-bus Reliability Test System (IEEE 24-bus RTS), and simulation studies are carried out to examine the effectiveness of each objective function. (author)

Wormholes minimally violating the null energy condition

Energy Technology Data Exchange (ETDEWEB)

Bouhmadi-López, Mariam [Departamento de Física, Universidade da Beira Interior, 6200 Covilhã (Portugal); Lobo, Francisco S N; Martín-Moruno, Prado, E-mail: mariam.bouhmadi@ehu.es, E-mail: fslobo@fc.ul.pt, E-mail: pmmoruno@fc.ul.pt [Centro de Astronomia e Astrofísica da Universidade de Lisboa, Campo Grande, Edifício C8, 1749-016 Lisboa (Portugal)

2014-11-01

We consider novel wormhole solutions supported by a matter content that minimally violates the null energy condition. More specifically, we consider an equation of state in which the sum of the energy density and radial pressure is proportional to a constant with a value smaller than that of the inverse area characterising the system, i.e., the area of the wormhole mouth. This approach is motivated by a recently proposed cosmological event, denoted {sup t}he little sibling of the big rip{sup ,} where the Hubble rate and the scale factor blow up but the cosmic derivative of the Hubble rate does not [1]. By using the cut-and-paste approach, we match interior spherically symmetric wormhole solutions to an exterior Schwarzschild geometry, and analyse the stability of the thin-shell to linearized spherically symmetric perturbations around static solutions, by choosing suitable properties for the exotic material residing on the junction interface radius. Furthermore, we also consider an inhomogeneous generalization of the equation of state considered above and analyse the respective stability regions. In particular, we obtain a specific wormhole solution with an asymptotic behaviour corresponding to a global monopole.

Experimental Pragmatics and What Is Said: A Response to Gibbs and Moise.

Science.gov (United States)

Nicolle, Steve; Clark, Billy

1999-01-01

Attempted replication of Gibbs and Moise (1997) experiments regarding the recognition of a distinction between what is said and what is implicated. Results showed that, under certain conditions, subject selected implicatures when asked to select the paraphrase best reflecting what a speaker has said. Suggests that results can be explained with the…

A Gibbs potential expansion with a quantic system made up of a large number of particles

International Nuclear Information System (INIS)

Bloch, Claude; Dominicis, Cyrano de

1959-01-01

Starting from an expansion derived in a previous work, we study the contribution to the Gibbs potential of the two-body dynamical correlations, taking into account the statistical correlations. Such a contribution is of interest for low density systems at low temperature. In the zero density limit, it reduces to the Beth Uhlenbeck expression of the second virial coefficient. For a system of fermions in the zero temperature limit, it yields the contribution of the Brueckner reaction matrix to the ground state energy, plus, under certain conditions, additional terms of the form exp. (β |Δ|), where the Δ are the binding energies of 'bound states' of the type first discussed by L. Cooper. Finally, we study the wave function of two particles immersed in a medium (defined by its temperature and chemical potential). lt satisfies an equation generalizing the Bethe Goldstone equation for an arbitrary temperature. Reprint of a paper published in 'Nuclear Physics' 10, 1959, p. 181-196 [fr

Theoretical study of γ-aminobutyric acid conformers: Intramolecular interactions and ionization energies

Science.gov (United States)

Wang, Ke-Dong; Wang, Mei-Ting; Meng, Ju

2014-10-01

Allowing for all combinations of internal single-bond rotamers, 1,296 unique trial structures of γ-Aminobutyric acid (GABA) are obtained. All of these structures are optimized at the M06-2X level of theory and a total of 68 local minimal conformers are found. The nine low-lying conformers are used for further studies. According to the calculated relative Gibbs free energies at M06-2X level of theory, we find that the dispersion is important for the relative energy of GABA. The intramolecular hydrogen bonds and hyperconjugative interaction and their effects on the conformational stability are studied. The results show that both of them have great influence on the conformers. The vertical ionization energies (VIE) are calculated and match the experimental data well. The results show that the neutral GABA in the gas phase is a multi-conformer system and at least four conformations exist.

Fuzzy-TLBO optimal reactive power control variables planning for energy loss minimization

International Nuclear Information System (INIS)

Moghadam, Ahmad; Seifi, Ali Reza

2014-01-01

Highlights: • A new approach to the problem of optimal reactive power control variables planning is proposed. • The energy loss minimization problem has been formulated by modeling the load of system as a Load Duration Curve. • To solving the energy loss problem, the classic methods and the evolutionary methods are used. • A new proposed fuzzy teaching–learning based algorithm is applied to energy loss problem. • Simulations are done to show the effectiveness and superiority of the proposed algorithm compared with other methods. - Abstract: This paper offers a new approach to the problem of optimal reactive power control variables planning (ORPVCP). The basic idea is division of Load Duration Curve (LDC) into several time intervals with constant active power demand in each interval and then solving the energy loss minimization (ELM) problem to obtain an optimal initial set of control variables of the system so that is valid for all time intervals and can be used as an initial operating condition of the system. In this paper, the ELM problem has been solved by the linear programming (LP) and fuzzy linear programming (Fuzzy-LP) and evolutionary algorithms i.e. MHBMO and TLBO and the results are compared with the proposed Fuzzy-TLBO method. In the proposed method both objective function and constraints are evaluated by membership functions. The inequality constraints are embedded into the fitness function by the membership function of the fuzzy decision and the problem is modeled by fuzzy set theory. The proposed Fuzzy-TLBO method is performed on the IEEE 30 bus test system by considering two different LDC; and it is shown that using this method has further minimized objective function than original TLBO and other optimization techniques and confirms its potential to solve the ORPCVP problem with considering ELM as the objective function

Near-Optimal Detection in MIMO Systems using Gibbs Sampling

DEFF Research Database (Denmark)

Hansen, Morten; Hassibi, Babak; Dimakis, Georgios Alexandros

2009-01-01

In this paper we study a Markov Chain Monte Carlo (MCMC) Gibbs sampler for solving the integer least-squares problem. In digital communication the problem is equivalent to preforming Maximum Likelihood (ML) detection in Multiple-Input Multiple-Output (MIMO) systems. While the use of MCMC methods...... sampler provides a computationally efficient way of achieving approximative ML detection in MIMO systems having a huge number of transmit and receive dimensions. In fact, they further suggest that the Markov chain is rapidly mixing. Thus, it has been observed that even in cases were ML detection using, e...

Minimizing the Energy Consumption in ‎Wireless Sensor Networks

Directory of Open Access Journals (Sweden)

Mohammed Saad Talib

2017-12-01

Full Text Available Energy in Wireless Sensor networks (WSNs represents an essential factor in designing, controlling and operating the sensor networks. Minimizing the consumed energy in WSNs application is a crucial issue for the network effectiveness and efficiency in terms of lifetime, cost and operation. Number of algorithms and protocols were proposed and implemented to decrease the energy consumption. WSNs operate with battery powered sensors. Sensors batteries have not easily rechargeable even though having restricted power. Frequently the network failure occurs due to the sensors energy insufficiency. MAC protocols in WSNs achieved low duty-cycle by employing periodic sleep and wakeup. Predictive Wakeup MAC (PW-MAC protocol was made use of the asynchronous duty cycling. It reduces the consumption of the node energy by allowing the senders to predict the receiver′s wakeup times. The WSN must be applied in an efficient manner to utilize the sensor nodes and their energy to ensure efficient network throughput. Prediction of the WSN lifetime previously to its installation represents a significant concern. To ensure energy efficiency the sensors duty cycles must be adjusted appropriately to meet the network traffic demands. The energy consumed in each node due to its switching between the active and the idle states were also estimated. The sensors are assumed to be randomly deployed. This paper aims to improve the randomly deployed network lifetime by scheduling the effects of transmission, reception and sleep states on the sensor node energy consumption. Results for these states with many performance metrics were also studied and discussed

Beyond Group: Multiple Person Tracking via Minimal Topology-Energy-Variation.

Science.gov (United States)

Gao, Shan; Ye, Qixiang; Xing, Junliang; Kuijper, Arjan; Han, Zhenjun; Jiao, Jianbin; Ji, Xiangyang

2017-12-01

Tracking multiple persons is a challenging task when persons move in groups and occlude each other. Existing group-based methods have extensively investigated how to make group division more accurately in a tracking-by-detection framework; however, few of them quantify the group dynamics from the perspective of targets' spatial topology or consider the group in a dynamic view. Inspired by the sociological properties of pedestrians, we propose a novel socio-topology model with a topology-energy function to factor the group dynamics of moving persons and groups. In this model, minimizing the topology-energy-variance in a two-level energy form is expected to produce smooth topology transitions, stable group tracking, and accurate target association. To search for the strong minimum in energy variation, we design the discrete group-tracklet jump moves embedded in the gradient descent method, which ensures that the moves reduce the energy variation of group and trajectory alternately in the varying topology dimension. Experimental results on both RGB and RGB-D data sets show the superiority of our proposed model for multiple person tracking in crowd scenes.

Minimizing the Free Energy: A Computer Method for Teaching Chemical Equilibrium Concepts.

Science.gov (United States)

Heald, Emerson F.

1978-01-01

Presents a computer method for teaching chemical equilibrium concepts using material balance conditions and the minimization of the free energy. Method for the calculation of chemical equilibrium, the computer program used to solve equilibrium problems and applications of the method are also included. (HM)

Optimal replacement of residential air conditioning equipment to minimize energy, greenhouse gas emissions, and consumer cost in the US

International Nuclear Information System (INIS)

De Kleine, Robert D.; Keoleian, Gregory A.; Kelly, Jarod C.

2011-01-01

A life cycle optimization of the replacement of residential central air conditioners (CACs) was conducted in order to identify replacement schedules that minimized three separate objectives: life cycle energy consumption, greenhouse gas (GHG) emissions, and consumer cost. The analysis was conducted for the time period of 1985-2025 for Ann Arbor, MI and San Antonio, TX. Using annual sales-weighted efficiencies of residential CAC equipment, the tradeoff between potential operational savings and the burdens of producing new, more efficient equipment was evaluated. The optimal replacement schedule for each objective was identified for each location and service scenario. In general, minimizing energy consumption required frequent replacement (4-12 replacements), minimizing GHG required fewer replacements (2-5 replacements), and minimizing cost required the fewest replacements (1-3 replacements) over the time horizon. Scenario analysis of different federal efficiency standards, regional standards, and Energy Star purchases were conducted to quantify each policy's impact. For example, a 16 SEER regional standard in Texas was shown to either reduce primary energy consumption 13%, GHGs emissions by 11%, or cost by 6-7% when performing optimal replacement of CACs from 2005 or before. The results also indicate that proper servicing should be a higher priority than optimal replacement to minimize environmental burdens. - Highlights: → Optimal replacement schedules for residential central air conditioners were found. → Minimizing energy required more frequent replacement than minimizing consumer cost. → Significant variation in optimal replacement was observed for Michigan and Texas. → Rebates for altering replacement patterns are not cost effective for GHG abatement. → Maintenance levels were significant in determining the energy and GHG impacts.

On the interfacial energy of coherent interfaces

International Nuclear Information System (INIS)

Kaptay, G.

2012-01-01

A thermodynamic model has been developed for interfacial energies of coherent interfaces using only the molar Gibbs energy and the molar volume of the two phases surrounding the interface as the initial data. The analysis is started from the simplest case of the interface formed by two solutions on the two sides of a miscibility gap, when both phases are described by the same Gibbs energy and molar volume functions. This method is applied to the fcc Au–Ni, liquid Ga–Pb and liquid Al–Bi systems. Reasonable agreement was found with the measured values in liquid Ga–Pb and Al–Bi systems. It was shown that the calculated results are sensitive to the choice of the Calphad-estimated thermodynamic data. The method is extended to the case where the two phases are described by different Gibbs energy and molar volume functions. The extended model is applied to the interface present in an Ni-based superalloy between the AlNi 3 face-centered cubic (fcc) compound and the Ni–Al fcc disordered solid solution. The calculated results are found to be similar to other values recently obtained from the combination of kinetic and thermodynamic data. The method is extended to ternary and higher order systems. It is predicted that the interfacial energy will gradually decrease with the increase in number of components in the system.

Uniqueness of Gibbs measure for Potts model with countable set of spin values

International Nuclear Information System (INIS)

Ganikhodjaev, N.N.; Rozikov, U.A.

2004-11-01

We consider a nearest-neighbor Potts model with countable spin values 0,1,..., and non zero external field, on a Cayley tree of order k (with k+1 neighbors). We study translation-invariant 'splitting' Gibbs measures. We reduce the problem to the description of the solutions of some infinite system of equations. For any k≥1 and any fixed probability measure ν with ν(i)>0 on the set of all non negative integer numbers Φ={0,1,...} we show that the set of translation-invariant splitting Gibbs measures contains at most one point, independently on parameters of the Potts model with countable set of spin values on Cayley tree. Also we give a full description of the class of measures ν on Φ such that wit respect to each element of this class our infinite system of equations has unique solution {a i =1,2,...}, where a is an element of (0,1). (author)

Comparison of Boltzmann and Gibbs entropies for the analysis of single-chain phase transitions

Science.gov (United States)

Shakirov, T.; Zablotskiy, S.; Böker, A.; Ivanov, V.; Paul, W.

2017-03-01

In the last 10 years, flat histogram Monte Carlo simulations have contributed strongly to our understanding of the phase behavior of simple generic models of polymers. These simulations result in an estimate for the density of states of a model system. To connect this result with thermodynamics, one has to relate the density of states to the microcanonical entropy. In a series of publications, Dunkel, Hilbert and Hänggi argued that it would lead to a more consistent thermodynamic description of small systems, when one uses the Gibbs definition of entropy instead of the Boltzmann one. The latter is the logarithm of the density of states at a certain energy, the former is the logarithm of the integral of the density of states over all energies smaller than or equal to this energy. We will compare the predictions using these two definitions for two polymer models, a coarse-grained model of a flexible-semiflexible multiblock copolymer and a coarse-grained model of the protein poly-alanine. Additionally, it is important to note that while Monte Carlo techniques are normally concerned with the configurational energy only, the microcanonical ensemble is defined for the complete energy. We will show how taking the kinetic energy into account alters the predictions from the analysis. Finally, the microcanonical ensemble is supposed to represent a closed mechanical N-particle system. But due to Galilei invariance such a system has two additional conservation laws, in general: momentum and angular momentum. We will also show, how taking these conservation laws into account alters the results.

Teaching the Concept of Gibbs Energy Minimization through Its Application to Phase-Equilibrium Calculation

Science.gov (United States)

Privat, Romain; Jaubert, Jean-Noe¨l; Berger, Etienne; Coniglio, Lucie; Lemaitre, Ce´cile; Meimaroglou, Dimitrios; Warth, Vale´rie

2016-01-01

Robust and fast methods for chemical or multiphase equilibrium calculation are routinely needed by chemical-process engineers working on sizing or simulation aspects. Yet, while industrial applications essentially require calculation tools capable of discriminating between stable and nonstable states and converging to nontrivial solutions,…

Interactive seismic interpretation with piecewise global energy minimization

KAUST Repository

Hollt, Thomas; Beyer, Johanna; Gschwantner, Fritz M.; Muigg, Philipp; Doleisch, Helmut; Heinemann, Gabor F.; Hadwiger, Markus

2011-01-01

Increasing demands in world-wide energy consumption and oil depletion of large reservoirs have resulted in the need for exploring smaller and more complex oil reservoirs. Planning of the reservoir valorization usually starts with creating a model of the subsurface structures, including seismic faults and horizons. However, seismic interpretation and horizon tracing is a difficult and error-prone task, often resulting in hours of work needing to be manually repeated. In this paper, we propose a novel, interactive workflow for horizon interpretation based on well positions, which include additional geological and geophysical data captured by actual drillings. Instead of interpreting the volume slice-by-slice in 2D, we propose 3D seismic interpretation based on well positions. We introduce a combination of 2D and 3D minimal cost path and minimal cost surface tracing for extracting horizons with very little user input. By processing the volume based on well positions rather than slice-based, we are able to create a piecewise optimal horizon surface at interactive rates. We have integrated our system into a visual analysis platform which supports multiple linked views for fast verification, exploration and analysis of the extracted horizons. The system is currently being evaluated by our collaborating domain experts. © 2011 IEEE.

Interactive seismic interpretation with piecewise global energy minimization

KAUST Repository

Hollt, Thomas

2011-03-01

Increasing demands in world-wide energy consumption and oil depletion of large reservoirs have resulted in the need for exploring smaller and more complex oil reservoirs. Planning of the reservoir valorization usually starts with creating a model of the subsurface structures, including seismic faults and horizons. However, seismic interpretation and horizon tracing is a difficult and error-prone task, often resulting in hours of work needing to be manually repeated. In this paper, we propose a novel, interactive workflow for horizon interpretation based on well positions, which include additional geological and geophysical data captured by actual drillings. Instead of interpreting the volume slice-by-slice in 2D, we propose 3D seismic interpretation based on well positions. We introduce a combination of 2D and 3D minimal cost path and minimal cost surface tracing for extracting horizons with very little user input. By processing the volume based on well positions rather than slice-based, we are able to create a piecewise optimal horizon surface at interactive rates. We have integrated our system into a visual analysis platform which supports multiple linked views for fast verification, exploration and analysis of the extracted horizons. The system is currently being evaluated by our collaborating domain experts. © 2011 IEEE.

Just Another Gibbs Additive Modeler: Interfacing JAGS and mgcv

Directory of Open Access Journals (Sweden)

Simon N. Wood

2016-12-01

Full Text Available The BUGS language offers a very flexible way of specifying complex statistical models for the purposes of Gibbs sampling, while its JAGS variant offers very convenient R integration via the rjags package. However, including smoothers in JAGS models can involve some quite tedious coding, especially for multivariate or adaptive smoothers. Further, if an additive smooth structure is required then some care is needed, in order to centre smooths appropriately, and to find appropriate starting values. R package mgcv implements a wide range of smoothers, all in a manner appropriate for inclusion in JAGS code, and automates centring and other smooth setup tasks. The purpose of this note is to describe an interface between mgcv and JAGS, based around an R function, jagam, which takes a generalized additive model (GAM as specified in mgcv and automatically generates the JAGS model code and data required for inference about the model via Gibbs sampling. Although the auto-generated JAGS code can be run as is, the expectation is that the user would wish to modify it in order to add complex stochastic model components readily specified in JAGS. A simple interface is also provided for visualisation and further inference about the estimated smooth components using standard mgcv functionality. The methods described here will be un-necessarily inefficient if all that is required is fully Bayesian inference about a standard GAM, rather than the full flexibility of JAGS. In that case the BayesX package would be more efficient.

Monte Carlo Molecular Simulation with Isobaric-Isothermal and Gibbs-NPT Ensembles

KAUST Repository

Du, Shouhong

2012-01-01

This thesis presents Monte Carlo methods for simulations of phase behaviors of Lennard-Jones fluids. The isobaric-isothermal (NPT) ensemble and Gibbs-NPT ensemble are introduced in detail. NPT ensemble is employed to determine the phase diagram of pure component. The reduced simulation results are verified by comparison with the equation of state by by Johnson et al. and results with L-J parameters of methane agree considerably with the experiment measurements. We adopt the blocking method for variance estimation and error analysis of the simulation results. The relationship between variance and number of Monte Carlo cycles, error propagation and Random Number Generator performance are also investigated. We review the Gibbs-NPT ensemble employed for phase equilibrium of binary mixture. The phase equilibrium is achieved by performing three types of trial move: particle displacement, volume rearrangement and particle transfer. The simulation models and the simulation details are introduced. The simulation results of phase coexistence for methane and ethane are reported with comparison of the experimental data. Good agreement is found for a wide range of pressures. The contribution of this thesis work lies in the study of the error analysis with respect to the Monte Carlo cycles and number of particles in some interesting aspects.

Monte Carlo Molecular Simulation with Isobaric-Isothermal and Gibbs-NPT Ensembles

KAUST Repository

Du, Shouhong

2012-05-01

This thesis presents Monte Carlo methods for simulations of phase behaviors of Lennard-Jones fluids. The isobaric-isothermal (NPT) ensemble and Gibbs-NPT ensemble are introduced in detail. NPT ensemble is employed to determine the phase diagram of pure component. The reduced simulation results are verified by comparison with the equation of state by by Johnson et al. and results with L-J parameters of methane agree considerably with the experiment measurements. We adopt the blocking method for variance estimation and error analysis of the simulation results. The relationship between variance and number of Monte Carlo cycles, error propagation and Random Number Generator performance are also investigated. We review the Gibbs-NPT ensemble employed for phase equilibrium of binary mixture. The phase equilibrium is achieved by performing three types of trial move: particle displacement, volume rearrangement and particle transfer. The simulation models and the simulation details are introduced. The simulation results of phase coexistence for methane and ethane are reported with comparison of the experimental data. Good agreement is found for a wide range of pressures. The contribution of this thesis work lies in the study of the error analysis with respect to the Monte Carlo cycles and number of particles in some interesting aspects.

Living systems do not minimize free energy. Comment on "Answering Schrödinger's question: A free-energy formulation" by Maxwell James Dèsormeau Ramstead et al.

Science.gov (United States)

Martyushev, Leonid M.

2018-03-01

The paper [1] is certainly very useful and important for understanding living systems (e.g. brain) as adaptive, self-organizing patterns. There is no need to enumerate all advantages of the paper, they are obvious. The purpose of my brief comment is to discuss one issue which, as I see it, was not thought out by the authors well enough. As a consequence, their ideas do not find as wide distribution as they otherwise could have found. This issue is related to the name selected for the principle forming the basis of their approach: free-energy principle (FEP). According to the sec. 2.1 [1]: "It asserts that all biological systems maintain their integrity by actively reducing the disorder or dispersion (i.e., entropy) of their sensory and physiological states by minimizing their variational free energy." Let us note that the authors suggested different names for the principle in their earlier works (an objective function, a function of the ensemble density encoded by the organism's configuration and the sensory data to which it is exposed, etc.), and explicitly and correctly mentioned that the free energy and entropy considered by them had nothing in common with the quantities employed in physics [2,3]. It is also obvious that a purely information-theoretic approach used by the authors with regard to the problems under study allows many other wordings and interpretations. However, in spite of this fact, in their last papers as well as in the present paper, the authors choose specifically FEP. Apparently, it may be explained by the intent to additionally base their approach on the foundation of statistical thermodynamics and therefore to demonstrate the universality of the described method. However, this is exactly what might cause misunderstandings specifically among physicists and consequently in their rejection and ignoring of FEP. The physical analogy employed by the authors has the following fundamental inconsistencies: In physics, free energy is used to describe

Achieving Chemical Equilibrium: The Role of Imposed Conditions in the Ammonia Formation Reaction

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Tellinghuisen, Joel

2006-01-01

Under conditions of constant temperature T and pressure P, chemical equilibrium occurs in a closed system (fixed mass) when the Gibbs free energy G of the reaction mixture is minimized. However, when chemical reactions occur under other conditions, other thermodynamic functions are minimized or maximized. For processes at constant T and volume V,…

How Does the Gibbs Inequality Condition Affect the Stability and Detachment of Floating Spheres from the Free Surface of Water?

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Feng, Dong-xia; Nguyen, Anh V

2016-03-01

Floating objects on the air-water interfaces are central to a number of everyday activities, from walking on water by insects to flotation separation of valuable minerals using air bubbles. The available theories show that a fine sphere can float if the force of surface tension and buoyancies can support the sphere at the interface with an apical angle subtended by the circle of contact being larger than the contact angle. Here we show that the pinning of the contact line at the sharp edge, known as the Gibbs inequality condition, also plays a significant role in controlling the stability and detachment of floating spheres. Specifically, we truncated the spheres with different angles and used a force sensor device to measure the force of pushing the truncated spheres from the interface into water. We also developed a theoretical modeling to calculate the pushing force that in combination with experimental results shows different effects of the Gibbs inequality condition on the stability and detachment of the spheres from the water surface. For small angles of truncation, the Gibbs inequality condition does not affect the sphere detachment, and hence the classical theories on the floatability of spheres are valid. For large truncated angles, the Gibbs inequality condition determines the tenacity of the particle-meniscus contact and the stability and detachment of floating spheres. In this case, the classical theories on the floatability of spheres are no longer valid. A critical truncated angle for the transition from the classical to the Gibbs inequality regimes of detachment was also established. The outcomes of this research advance our understanding of the behavior of floating objects, in particular, the flotation separation of valuable minerals, which often contain various sharp edges of their crystal faces.

A self-consistent model for thermodynamics of multicomponent solid solutions

International Nuclear Information System (INIS)

Svoboda, J.; Fischer, F.D.

2016-01-01

The self-consistent concept recently published in this journal (108, 27–30, 2015) is extended from a binary to a multicomponent system. This is possible by exploiting the trapping concept as basis for including the interaction of atoms in terms of pairs (e.g. A–A, B–B, C–C…) and couples (e.g. A–B, B–C, …) in a multicomponent system with A as solvent and B, C, … as dilute solutes. The model results in a formulation of Gibbs-energy, which can be minimized. Examples show that the couple and pair formation may influence the equilibrium Gibbs energy markedly.

Low-dose dual-energy cone-beam CT using a total-variation minimization algorithm

International Nuclear Information System (INIS)

Min, Jong Hwan

2011-02-01

Dual-energy cone-beam CT is an important imaging modality in diagnostic applications, and may also find its use in other application such as therapeutic image guidance. Despite of its clinical values, relatively high radiation dose of dual-energy scan may pose a challenge to its wide use. In this work, we investigated a low-dose, pre-reconstruction type of dual-energy cone-beam CT (CBCT) using a total-variation minimization algorithm for image reconstruction. An empirical dual-energy calibration method was used to prepare material-specific projection data. Raw data at high and low tube voltages are converted into a set of basis functions which can be linearly combined to produce material-specific data using the coefficients obtained through the calibration process. From much fewer views than are conventionally used, material specific images are reconstructed by use of the total-variation minimization algorithm. An experimental study was performed to demonstrate the feasibility of the proposed method using a micro-CT system. We have reconstructed images of the phantoms from only 90 projections acquired at tube voltages of 40 kVp and 90 kVp each. Aluminum-only and acryl-only images were successfully decomposed. We evaluated the quality of the reconstructed images by use of contrast-to-noise ratio and detectability. A low-dose dual-energy CBCT can be realized via the proposed method by greatly reducing the number of projections

Equilibrium statistical mechanics for self-gravitating systems: local ergodicity and extended Boltzmann-Gibbs/White-Narayan statistics

Science.gov (United States)

He, Ping

2012-01-01

The long-standing puzzle surrounding the statistical mechanics of self-gravitating systems has not yet been solved successfully. We formulate a systematic theoretical framework of entropy-based statistical mechanics for spherically symmetric collisionless self-gravitating systems. We use an approach that is very different from that of the conventional statistical mechanics of short-range interaction systems. We demonstrate that the equilibrium states of self-gravitating systems consist of both mechanical and statistical equilibria, with the former characterized by a series of velocity-moment equations and the latter by statistical equilibrium equations, which should be derived from the entropy principle. The velocity-moment equations of all orders are derived from the steady-state collisionless Boltzmann equation. We point out that the ergodicity is invalid for the whole self-gravitating system, but it can be re-established locally. Based on the local ergodicity, using Fermi-Dirac-like statistics, with the non-degenerate condition and the spatial independence of the local microstates, we rederive the Boltzmann-Gibbs entropy. This is consistent with the validity of the collisionless Boltzmann equation, and should be the correct entropy form for collisionless self-gravitating systems. Apart from the usual constraints of mass and energy conservation, we demonstrate that the series of moment or virialization equations must be included as additional constraints on the entropy functional when performing the variational calculus; this is an extension to the original prescription by White & Narayan. Any possible velocity distribution can be produced by the statistical-mechanical approach that we have developed with the extended Boltzmann-Gibbs/White-Narayan statistics. Finally, we discuss the questions of negative specific heat and ensemble inequivalence for self-gravitating systems.

Is the climate system an anticipatory system that minimizes free energy?

Science.gov (United States)

Rubin, Sergio; Crucifix, Michel

2017-04-01

All systems, whether they are alive or not are structured determined systems, i.e. their present states [x (t)] depends of past states [x (t - α)]. However it has been suggested [Rosen, 1985; Friston, 2013] that systems that contain life are capable of anticipation and active inference. The underlying principle is that state changes in living systems are best modelled as a function of past and future states [ x(t) = f (x (t - α), x(t), x (t + β)) ]. The reason for this is that living systems contain a predictive model of their ambiance on which they are active: they appear to model their ambiance to preserve their integrity and homeorhesis. We therefore formulate the following hypothesis: can the climate system be interpreted as an anticipatory system that minimizes free energy? Can its variability (catastrophe, bifurcation and/or tipping points) be interpreted in terms of active inference and anticipation failure? Here we present a mathematical formulation of the climate system as an anticipatory system that minimizes free energy and its possible implication in the future climate predictability. References Rosen, R. (1985). Anticipatory systems. In Anticipatory systems (pp. 313-370). Springer New York. Friston, K. (2013). Life as we know it. Journal of the Royal Society Interface, 10(86), 20130475.

Martin Gibbs (1922-2006): Pioneer of (14)C research, sugar metabolism & photosynthesis; vigilant Editor-in-Chief of Plant Physiology; sage Educator; and humanistic Mentor.

Science.gov (United States)

Black, Clanton C

2008-01-01

The very personal touch of Professor Martin Gibbs as a worldwide advocate for photosynthesis and plant physiology was lost with his death in July 2006. Widely known for his engaging humorous personality and his humanitarian lifestyle, Martin Gibbs excelled as a strong international science diplomat; like a personal science family patriarch encouraging science and plant scientists around the world. Immediately after World War II he was a pioneer at the Brookhaven National Laboratory in the use of (14)C to elucidate carbon flow in metabolism and particularly carbon pathways in photosynthesis. His leadership on carbon metabolism and photosynthesis extended for four decades of working in collaboration with a host of students and colleagues. In 1962, he was selected as the Editor-in-Chief of Plant Physiology. That appointment initiated 3 decades of strong directional influences by Gibbs on plant research and photosynthesis. Plant Physiology became and remains a premier source of new knowledge about the vital and primary roles of plants in earth's environmental history and the energetics of our green-blue planet. His leadership and charismatic humanitarian character became the quintessence of excellence worldwide. Martin Gibbs was in every sense the personification of a model mentor not only for scientists but also shown in devotion to family. Here we pay tribute and honor to an exemplary humanistic mentor, Martin Gibbs.

Free Energy Minimization Calculation of Complex Chemical Equilibria. Reduction of Silicon Dioxide with Carbon at High Temperature.

Science.gov (United States)

Wai, C. M.; Hutchinson, S. G.

1989-01-01

Discusses the calculation of free energy in reactions between silicon dioxide and carbon. Describes several computer programs for calculating the free energy minimization and their uses in chemistry classrooms. Lists 16 references. (YP)

Energy-minimized design in all-optical networks using unicast/multicast traffic grooming

Science.gov (United States)

Puche, William S.; Amaya, Ferney O.; Sierra, Javier E.

2013-09-01

The increased bandwidth required by applications, tends to raise the amount of optical equipment, for this reason, it is essential to maintain a balance between the wavelength allocation, available capacity and number of optical devices to achieve the lowest power consumption. You could say that we propose a model that minimizes energy consumption, using unicast / multicast traffic grooming in optical networks.

Outage Probability Minimization for Energy Harvesting Cognitive Radio Sensor Networks

Directory of Open Access Journals (Sweden)

Fan Zhang

2017-01-01

Full Text Available The incorporation of cognitive radio (CR capability in wireless sensor networks yields a promising network paradigm known as CR sensor networks (CRSNs, which is able to provide spectrum efficient data communication. However, due to the high energy consumption results from spectrum sensing, as well as subsequent data transmission, the energy supply for the conventional sensor nodes powered by batteries is regarded as a severe bottleneck for sustainable operation. The energy harvesting technique, which gathers energy from the ambient environment, is regarded as a promising solution to perpetually power-up energy-limited devices with a continual source of energy. Therefore, applying the energy harvesting (EH technique in CRSNs is able to facilitate the self-sustainability of the energy-limited sensors. The primary concern of this study is to design sensing-transmission policies to minimize the long-term outage probability of EH-powered CR sensor nodes. We formulate this problem as an infinite-horizon discounted Markov decision process and propose an ϵ-optimal sensing-transmission (ST policy through using the value iteration algorithm. ϵ is the error bound between the ST policy and the optimal policy, which can be pre-defined according to the actual need. Moreover, for a special case that the signal-to-noise (SNR power ratio is sufficiently high, we present an efficient transmission (ET policy and prove that the ET policy achieves the same performance with the ST policy. Finally, extensive simulations are conducted to evaluate the performance of the proposed policies and the impaction of various network parameters.

Structural differences of matrix metalloproteinases. Homology modeling and energy minimization of enzyme-substrate complexes

DEFF Research Database (Denmark)

Terp, G E; Christensen, I T; Jørgensen, Flemming Steen

2000-01-01

Matrix metalloproteinases are extracellular enzymes taking part in the remodeling of extracellular matrix. The structures of the catalytic domain of MMP1, MMP3, MMP7 and MMP8 are known, but structures of enzymes belonging to this family still remain to be determined. A general approach...... to the homology modeling of matrix metalloproteinases, exemplified by the modeling of MMP2, MMP9, MMP12 and MMP14 is described. The models were refined using an energy minimization procedure developed for matrix metalloproteinases. This procedure includes incorporation of parameters for zinc and calcium ions...... in the AMBER 4.1 force field, applying a non-bonded approach and a full ion charge representation. Energy minimization of the apoenzymes yielded structures with distorted active sites, while reliable three-dimensional structures of the enzymes containing a substrate in active site were obtained. The structural...

Segmentation of Synchrotron Radiation micro-Computed Tomography Images using Energy Minimization via Graph Cuts

International Nuclear Information System (INIS)

Meneses, Anderson A.M.; Giusti, Alessandro; Almeida, André P. de; Nogueira, Liebert; Braz, Delson; Almeida, Carlos E. de; Barroso, Regina C.

2012-01-01

The research on applications of segmentation algorithms to Synchrotron Radiation X-Ray micro-Computed Tomography (SR-μCT) is an open problem, due to the interesting and well-known characteristics of SR images, such as the phase contrast effect. The Energy Minimization via Graph Cuts (EMvGC) algorithm represents state-of-art segmentation algorithm, presenting an enormous potential of application in SR-μCT imaging. We describe the application of the algorithm EMvGC with swap move for the segmentation of bone images acquired at the ELETTRA Laboratory (Trieste, Italy). - Highlights: ► Microstructures of Wistar rats' ribs are investigated with Synchrotron Radiation μCT imaging. ► The present work is part of a research on the effects of radiotherapy on the thoracic region. ► Application of the Energy Minimization via Graph Cuts algorithm for segmentation is described.

Vapor pressures and standard molar enthalpies, entropies and Gibbs energies of sublimation of two hexachloro herbicides using a TG unit

International Nuclear Information System (INIS)

Vecchio, Stefano

2010-01-01

The vapor pressures above the solid hexachlorobenzene (HCB) and above both the solid and liquid 1,2,3,4,5,6-hexachlorocyclohexane (lindane) were determined in the ranges 332-450 K and 347-429 K, respectively, by measuring the mass loss rates recorded by thermogravimetry under both isothermal and nonisothermal conditions. The results obtained were compared with those taken from literature. From the temperature dependence of vapor pressure derived by the experimental thermogravimetry data the molar enthalpies of sublimation Δ cr g H m o ( ) were selected for HCB and lindane as well as the molar enthalpy of vaporization Δ l g H m o ( ) for lindane only, at the middle of the respective temperature intervals. The melting temperatures and the molar enthalpies of fusion Δ cr l H m o (T fus ) of lindane were measured by differential scanning calorimetry. Finally, the standard molar enthalpies of sublimation Δ cr g H m o (298.15 K) were obtained for both chlorinated compounds at the reference temperature of 298.15 K using the Δ cr g H m o ( ), Δ l g H m o ( ) and Δ cr l H m o (T fus ) values, as well as the heat capacity differences between gas and liquid and the heat capacity differences between gas and solid, Δ l g C p,m o and Δ cr g C p,m o , respectively, both estimated by applying a group additivity procedure. Therefore, the averages of the standard (p o = 0.1 MPa) molar enthalpies, entropies and Gibbs energies of sublimation at 298.15 K, have been derived.

Power allocation strategies to minimize energy consumption in wireless body area networks.

Science.gov (United States)

Kailas, Aravind

2011-01-01

The wide scale deployment of wireless body area networks (WBANs) hinges on designing energy efficient communication protocols to support the reliable communication as well as to prolong the network lifetime. Cooperative communications, a relatively new idea in wireless communications, offers the benefits of multi-antenna systems, thereby improving the link reliability and boosting energy efficiency. In this short paper, the advantages of resorting to cooperative communications for WBANs in terms of minimized energy consumption are investigated. Adopting an energy model that encompasses energy consumptions in the transmitter and receiver circuits, and transmitting energy per bit, it is seen that cooperative transmission can improve energy efficiency of the wireless network. In particular, the problem of optimal power allocation is studied with the constraint of targeted outage probability. Two strategies of power allocation are considered: power allocation with and without posture state information. Using analysis and simulation-based results, two key points are demonstrated: (i) allocating power to the on-body sensors making use of the posture information can reduce the total energy consumption of the WBAN; and (ii) when the channel condition is good, it is better to recruit less relays for cooperation to enhance energy efficiency.

Online Speed Scaling Based on Active Job Count to Minimize Flow Plus Energy

DEFF Research Database (Denmark)

Lam, Tak-Wah; Lee, Lap Kei; To, Isaac K. K.

2013-01-01

This paper is concerned with online scheduling algorithms that aim at minimizing the total flow time plus energy usage. The results are divided into two parts. First, we consider the well-studied “simple” speed scaling model and show how to analyze a speed scaling algorithm (called AJC) that chan...

Smart HVAC Control in IoT: Energy Consumption Minimization with User Comfort Constraints

Directory of Open Access Journals (Sweden)

Jordi Serra

2014-01-01

of heating, ventilation, and air conditioning (HVAC systems in smart grids with variable energy price. To that end, first, we propose an energy scheduling method that minimizes the energy consumption cost for a particular time interval, taking into account the energy price and a set of comfort constraints, that is, a range of temperatures according to user’s preferences for a given room. Then, we propose an energy scheduler where the user may select to relax the temperature constraints to save more energy. Moreover, thanks to the IoT paradigm, the user may interact remotely with the HVAC control system. In particular, the user may decide remotely the temperature of comfort, while the temperature and energy consumption information is sent through Internet and displayed at the end user’s device. The proposed algorithms have been implemented in a real testbed, highlighting the potential gains that can be achieved in terms of both energy and cost.

A model description of the first-order phase transition in MnFeP1-x As x

International Nuclear Information System (INIS)

Tegus, O.; Lin, G.X.; Dagula, W.; Fuquan, B.; Zhang, L.; Brueck, E.; Boer, F.R. de; Buschow, K.H.J.

2005-01-01

We present a description of the critical behavior at the first-order phase transition in MnFeP 1- x As x system in terms of the Bean-Rodbell model. Within the molecular-field approximation, the Gibbs free energy of the system is expressed in terms of the exchange interaction, the elastic energy, the entropy term, the pressure term and the Zeeman energy. A magnetic-state equation has been obtained by minimizing the Gibbs free energy with respect to the volume and the magnetization. The characteristic parameters for the phase transition observed in this system have been obtained by fitting our experimental data. The results show that the magnetoelastic coupling plays a very important role in the mechanism of the phase transition

A continuation method for emission tomography

International Nuclear Information System (INIS)

Lee, M.; Zubal, I.G.

1993-01-01

One approach to improved reconstructions in emission tomography has been the incorporation of additional source information via Gibbs priors that assume a source f that is piecewise smooth. A natural Gibbs prior for expressing such constraints is an energy function E(f,l) defined on binary valued line processes l as well as f. MAP estimation leads to the difficult problem of minimizing a mixed (continuous and binary) variable objective function. Previous approaches have used Gibbs 'potential' functions, φ(f v ) and φ(f h ), defined solely on spatial derivatives, f v and f h , of the source. These φ functions implicitly incorporate line processes, but only in an approximate manner. The correct φ function, φ * , consistent with the use of line processes, leads to difficult minimization problems. In this work, the authors present a method wherein the correct φ * function is approached through a sequence of smooth φ functions. This is the essence of a continuation method in which the minimum of the energy function corresponding to one member of the φ function sequence is used as an initial condition for the minimization of the next, less approximate, stage. The continuation method is implemented using a GEM-ICM procedure. Simulation results show improvement using the continuation method relative to using φ * alone, and to conventional EM reconstructions

Screening disrupted molecular functions and pathways associated with clear cell renal cell carcinoma using Gibbs sampling.

Science.gov (United States)

Nan, Ning; Chen, Qi; Wang, Yu; Zhai, Xu; Yang, Chuan-Ce; Cao, Bin; Chong, Tie

2017-10-01

To explore the disturbed molecular functions and pathways in clear cell renal cell carcinoma (ccRCC) using Gibbs sampling. Gene expression data of ccRCC samples and adjacent non-tumor renal tissues were recruited from public available database. Then, molecular functions of expression changed genes in ccRCC were classed to Gene Ontology (GO) project, and these molecular functions were converted into Markov chains. Markov chain Monte Carlo (MCMC) algorithm was implemented to perform posterior inference and identify probability distributions of molecular functions in Gibbs sampling. Differentially expressed molecular functions were selected under posterior value more than 0.95, and genes with the appeared times in differentially expressed molecular functions ≥5 were defined as pivotal genes. Functional analysis was employed to explore the pathways of pivotal genes and their strongly co-regulated genes. In this work, we obtained 396 molecular functions, and 13 of them were differentially expressed. Oxidoreductase activity showed the highest posterior value. Gene composition analysis identified 79 pivotal genes, and survival analysis indicated that these pivotal genes could be used as a strong independent predictor of poor prognosis in patients with ccRCC. Pathway analysis identified one pivotal pathway - oxidative phosphorylation. We identified the differentially expressed molecular functions and pivotal pathway in ccRCC using Gibbs sampling. The results could be considered as potential signatures for early detection and therapy of ccRCC. Copyright © 2017 Elsevier Ltd. All rights reserved.

Psychoanalytic Interpretation of Blueberries by Susan Gibb

Directory of Open Access Journals (Sweden)

Maya Zalbidea Paniagua

2014-06-01

Full Text Available Blueberries (2009 by Susan Gibb, published in the ELO (Electronic Literature Organization, invites the reader to travel inside the protagonist’s mind to discover real and imaginary experiences examining notions of gender, sex, body and identity of a traumatised woman. This article explores the verbal and visual modes in this digital short fiction following semiotic patterns as well as interpreting the psychological states that are expressed through poetical and technological components. A comparative study of the consequences of trauma in the protagonist will be developed including psychoanalytic theories by Sigmund Freud, Jacques Lacan and the feminist psychoanalysts: Melanie Klein and Bracha Ettinger. The reactions of the protagonist will be studied: loss of reality, hallucinations and Electra Complex, as well as the rise of defence mechanisms and her use of the artistic creativity as a healing therapy. The interactivity of the hypermedia, multiple paths and endings will be analyzed as a literary strategy that increases the reader’s capacity of empathizing with the speaker.

Gibbs Ensemble Simulation on Polarizable Models: Vapor-liquid Equilibrium in Baranyai-Kiss Models of Water

Czech Academy of Sciences Publication Activity Database

Moučka, F.; Nezbeda, Ivo

2013-01-01

Roč. 360, DEC 25 (2013), s. 472-476 ISSN 0378-3812 Grant - others:GA MŠMT(CZ) LH12019 Institutional support: RVO:67985858 Keywords : multi-particle move monte carlo * Gibbs ensemble * vapor-liquid-equilibria Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.241, year: 2013

A Bayesian approach to PET reconstruction using image-modeling Gibbs priors: Implementation and comparison

International Nuclear Information System (INIS)

Chan, M.T.; Herman, G.T.; Levitan, E.

1996-01-01

We demonstrate that (i) classical methods of image reconstruction from projections can be improved upon by considering the output of such a method as a distorted version of the original image and applying a Bayesian approach to estimate from it the original image (based on a model of distortion and on a Gibbs distribution as the prior) and (ii) by selecting an open-quotes image-modelingclose quotes prior distribution (i.e., one which is such that it is likely that a random sample from it shares important characteristics of the images of the application area) one can improve over another Gibbs prior formulated using only pairwise interactions. We illustrate our approach using simulated Positron Emission Tomography (PET) data from realistic brain phantoms. Since algorithm performance ultimately depends on the diagnostic task being performed. we examine a number of different medically relevant figures of merit to give a fair comparison. Based on a training-and-testing evaluation strategy, we demonstrate that statistically significant improvements can be obtained using the proposed approach

Gibbs-Thomson Law for Singular Step Segments: Thermodynamics Versus Kinetics

Science.gov (United States)

Chernov, A. A.

2003-01-01

Classical Burton-Cabrera-Frank theory presumes that thermal fluctuations are so fast that at any time density of kinks on a step is comparable with the reciprocal intermolecular distance, so that the step rate is about isotropic within the crystal plane. Such azimuthal isotropy is, however, often not the case: Kink density may be much lower. In particular, it was recently found on the (010) face of orthorhombic lysozyme that interkink distance may exceed 500-600 intermolecular distances. Under such conditions, Gibbs-Thomson law (GTL) may not be applicable: On a straight step segment between two corners, communication between the comers occurs exclusively by kink exchange. Annihilation between kinks of opposite sign generated at the comers results in the grain in step energy entering GTL. If the step segment length l much greater than D/v, where D and v are the kink diffusivity and propagation rate, respectively, the opposite kinks have practically no chance to annihilate and GTL is not applicable. The opposite condition of the GTL applicability, l much less than D/v, is equivalent to the requirement that relative supersaturation Delta(sub mu)/kT much less than alpha/l, where alpha is molecular size. Thus, GTL may be applied to a segment of 10(exp 3)alpha approx. 3 x 10(exp -5)cm approx 0.3 micron only if supersaturation is less than 0.1%, while practically used driving forces for crystallization are much larger. Relationships alternative to the GTL for different, but low, kink density have been discussed. They confirm experimental evidences that the Burton-Cabrera-Frank theory of spiral growth is growth rates twice as low as compared to the observed figures. Also, application of GTL results in unrealistic step energy while suggested kinetic law give reasonable figures.

Density-functional theory computer simulations of CZTS0.25Se0.75 alloy phase diagrams

International Nuclear Information System (INIS)

Chagarov, E.; Sardashti, K.; Kummel, A. C.; Haight, R.; Mitzi, D. B.

2016-01-01

Density-functional theory simulations of CZTS, CZTSe, and CZTS 0.25 Se 0.75 photovoltaic compounds have been performed to investigate the stability of the CZTS 0.25 Se 0.75 alloy vs. decomposition into CZTS, CZTSe, and other secondary compounds. The Gibbs energy for vibrational contributions was estimated by calculating phonon spectra and thermodynamic properties at finite temperatures. It was demonstrated that the CZTS 0.25 Se 0.75 alloy is stabilized not by enthalpy of formation but primarily by the mixing contributions to the Gibbs energy. The Gibbs energy gains/losses for several decomposition reactions were calculated as a function of temperature with/without intermixing and vibration contributions to the Gibbs energy. A set of phase diagrams was built in the multidimensional space of chemical potentials at 300 K and 900 K temperatures to demonstrate alloy stability and boundary compounds at various chemical conditions. It demonstrated for CZTS 0.25 Se 0.75 that the chemical potentials for stability differ between typical processing temperature (∼900 K) and operating temperature (300 K). This implies that as cooling progresses, the flux/concentration of S should be increased in MBE growth to maintain the CZTS 0.25 Se 0.75 in a thermodynamically stable state to minimize phase decomposition.

Density-functional theory computer simulations of CZTS0.25Se0.75 alloy phase diagrams

Science.gov (United States)

Chagarov, E.; Sardashti, K.; Haight, R.; Mitzi, D. B.; Kummel, A. C.

2016-08-01

Density-functional theory simulations of CZTS, CZTSe, and CZTS0.25Se0.75 photovoltaic compounds have been performed to investigate the stability of the CZTS0.25Se0.75 alloy vs. decomposition into CZTS, CZTSe, and other secondary compounds. The Gibbs energy for vibrational contributions was estimated by calculating phonon spectra and thermodynamic properties at finite temperatures. It was demonstrated that the CZTS0.25Se0.75 alloy is stabilized not by enthalpy of formation but primarily by the mixing contributions to the Gibbs energy. The Gibbs energy gains/losses for several decomposition reactions were calculated as a function of temperature with/without intermixing and vibration contributions to the Gibbs energy. A set of phase diagrams was built in the multidimensional space of chemical potentials at 300 K and 900 K temperatures to demonstrate alloy stability and boundary compounds at various chemical conditions. It demonstrated for CZTS0.25Se0.75 that the chemical potentials for stability differ between typical processing temperature (˜900 K) and operating temperature (300 K). This implies that as cooling progresses, the flux/concentration of S should be increased in MBE growth to maintain the CZTS0.25Se0.75 in a thermodynamically stable state to minimize phase decomposition.

Segmentation of Synchrotron Radiation micro-Computed Tomography Images using Energy Minimization via Graph Cuts

Energy Technology Data Exchange (ETDEWEB)

Meneses, Anderson A.M. [Federal University of Western Para (Brazil); Physics Institute, Rio de Janeiro State University (Brazil); Giusti, Alessandro [IDSIA (Dalle Molle Institute for Artificial Intelligence), University of Lugano (Switzerland); Almeida, Andre P. de, E-mail: apalmeid@gmail.com [Physics Institute, Rio de Janeiro State University (Brazil); Nuclear Engineering Program, Federal University of Rio de Janeiro (Brazil); Nogueira, Liebert; Braz, Delson [Nuclear Engineering Program, Federal University of Rio de Janeiro (Brazil); Almeida, Carlos E. de [Radiological Sciences Laboratory, Rio de Janeiro State University (Brazil); Barroso, Regina C. [Physics Institute, Rio de Janeiro State University (Brazil)

2012-07-15

The research on applications of segmentation algorithms to Synchrotron Radiation X-Ray micro-Computed Tomography (SR-{mu}CT) is an open problem, due to the interesting and well-known characteristics of SR images, such as the phase contrast effect. The Energy Minimization via Graph Cuts (EMvGC) algorithm represents state-of-art segmentation algorithm, presenting an enormous potential of application in SR-{mu}CT imaging. We describe the application of the algorithm EMvGC with swap move for the segmentation of bone images acquired at the ELETTRA Laboratory (Trieste, Italy). - Highlights: Black-Right-Pointing-Pointer Microstructures of Wistar rats' ribs are investigated with Synchrotron Radiation {mu}CT imaging. Black-Right-Pointing-Pointer The present work is part of a research on the effects of radiotherapy on the thoracic region. Black-Right-Pointing-Pointer Application of the Energy Minimization via Graph Cuts algorithm for segmentation is described.

Energy minimization of mobile video devices with a hardware H.264/AVC encoder based on energy-rate-distortion optimization

Science.gov (United States)

Kang, Donghun; Lee, Jungeon; Jung, Jongpil; Lee, Chul-Hee; Kyung, Chong-Min

2014-09-01

In mobile video systems powered by battery, reducing the encoder's compression energy consumption is critical to prolong its lifetime. Previous Energy-rate-distortion (E-R-D) optimization methods based on a software codec is not suitable for practical mobile camera systems because the energy consumption is too large and encoding rate is too low. In this paper, we propose an E-R-D model for the hardware codec based on the gate-level simulation framework to measure the switching activity and the energy consumption. From the proposed E-R-D model, an energy minimizing algorithm for mobile video camera sensor have been developed with the GOP (Group of Pictures) size and QP(Quantization Parameter) as run-time control variables. Our experimental results show that the proposed algorithm provides up to 31.76% of energy consumption saving while satisfying the rate and distortion constraints.

Smart HVAC control in IoT: energy consumption minimization with user comfort constraints.

Science.gov (United States)

Serra, Jordi; Pubill, David; Antonopoulos, Angelos; Verikoukis, Christos

2014-01-01

Smart grid is one of the main applications of the Internet of Things (IoT) paradigm. Within this context, this paper addresses the efficient energy consumption management of heating, ventilation, and air conditioning (HVAC) systems in smart grids with variable energy price. To that end, first, we propose an energy scheduling method that minimizes the energy consumption cost for a particular time interval, taking into account the energy price and a set of comfort constraints, that is, a range of temperatures according to user's preferences for a given room. Then, we propose an energy scheduler where the user may select to relax the temperature constraints to save more energy. Moreover, thanks to the IoT paradigm, the user may interact remotely with the HVAC control system. In particular, the user may decide remotely the temperature of comfort, while the temperature and energy consumption information is sent through Internet and displayed at the end user's device. The proposed algorithms have been implemented in a real testbed, highlighting the potential gains that can be achieved in terms of both energy and cost.

Assesment of the energy quality of the synthesis gas produced from biomass derived fuels conversion: Part I: Liquid Fuels, Ethanol

International Nuclear Information System (INIS)

Arteaga Perez, Luis E; Casas, Yannay; Peralta, Luis M; Granda, Daikenel; Prieto, Julio O

2011-01-01

The use of biofuels plays an important role to increase the efficiency and energetic safety of the energy processes in the world. The main goal of the present research is to study from the thermodynamics and kinetics the effect of the operational variables on the thermo-conversion processes of biomass derived fuels focused on ethanol reforming. Several models are developed to assess the technological proposals. The minimization of Gibbs free energy is the criterion applied to evaluate the performance of the different alternatives considering the equilibrium constraints. All the models where validated on an experimental data base. The gas composition, HHV and the ratio H2/CO are used as measures for the process efficiency. The operational parameters are studied in a wide range (reactants molar ratio, temperature and oxygen/fuel ratio). (author)

Reply to Comment on 'On the importance of the free energy for elasticity under pressure'

International Nuclear Information System (INIS)

Marcus, P M; Qiu, S L

2004-01-01

All criticisms by Steinle-Neumann and Cohen of the correctness of our calculations of equilibrium structure and elastic constants under pressure from the Gibbs free energy are answered and the criticisms are rejected. The difference between the free energy and the internal energy as functions of structure is described to clarify the use of the free energy. The meaning of elastic constants in a system under pressure is discussed in order to derive the basic quadratic expansion of the free energy in the strains. The coefficients in the expansion are the elastic constants under pressure and are in agreement with well-known work. We give reasons why calculations based on the Gibbs free energy are simpler and more accurate than the usual calculations based on minima of the energy at constant volume. (reply)

Evaluation of the accuracy of the free-energy-minimization method

International Nuclear Information System (INIS)

Najafabadi, R.; Srolovitz, D.J.

1995-01-01

We have made a detailed comparison between three competing methods for determining the free energies of solids and their defects: the thermodynamic integration of Monte Carlo (TIMC) data, the quasiharmonic (QH) model, and the free-energy-minimization (FEM) method. The accuracy of these methods decreases from the TIMC to QH to FEM method, while the computational efficiency improves in that order. All three methods yield perfect crystal lattice parameters and free energies at finite temperatures which are in good agreement for three different Cu interatomic potentials [embedded atom method (EAM), Morse and Lennard-Jones]. The FEM error (relative to the TIMC) in the (001) surface free energy and in the vacancy formation energy were found to be much larger for the EAM potential than for the other two potentials. Part of the errors in the FEM determination of the free energies are associated with anharmonicities in the interatomic potentials, with the remainder attributed to decoupling of the atomic vibrations. The anharmonicity of the EAM potential was found to be unphysically large compared with experimental vacancy formation entropy determinations. Based upon these results, we show that the FEM method provides a reasonable compromise between accuracy and computational demands. However, the accuracy of this approach is sensitive to the choice of interatomic potential and the nature of the defect to which it is being applied. The accuracy of the FEM is best in high-symmetry environments (perfect crystal, high-symmetry defects, etc.) and when used to describe materials where the anharmonicity is not too large

Evaluation of the carotid artery stenosis based on minimization of mechanical energy loss of the blood flow.

Science.gov (United States)

Sia, Sheau Fung; Zhao, Xihai; Li, Rui; Zhang, Yu; Chong, Winston; He, Le; Chen, Yu

2016-11-01

Internal carotid artery stenosis requires an accurate risk assessment for the prevention of stroke. Although the internal carotid artery area stenosis ratio at the common carotid artery bifurcation can be used as one of the diagnostic methods of internal carotid artery stenosis, the accuracy of results would still depend on the measurement techniques. The purpose of this study is to propose a novel method to estimate the effect of internal carotid artery stenosis on the blood flow based on the concept of minimization of energy loss. Eight internal carotid arteries from different medical centers were diagnosed as stenosed internal carotid arteries, as plaques were found at different locations on the vessel. A computational fluid dynamics solver was developed based on an open-source code (OpenFOAM) to test the flow ratio and energy loss of those stenosed internal carotid arteries. For comparison, a healthy internal carotid artery and an idealized internal carotid artery model have also been tested and compared with stenosed internal carotid artery in terms of flow ratio and energy loss. We found that at a given common carotid artery bifurcation, there must be a certain flow distribution in the internal carotid artery and external carotid artery, for which the total energy loss at the bifurcation is at a minimum; for a given common carotid artery flow rate, an irregular shaped plaque at the bifurcation constantly resulted in a large value of minimization of energy loss. Thus, minimization of energy loss can be used as an indicator for the estimation of internal carotid artery stenosis.

Entropy Calculation of Reversible Mixing of Ideal Gases Shows Absence of Gibbs Paradox

OpenAIRE

Oleg Borodiouk; Vasili Tatarin

1999-01-01

Abstract: We consider the work of reversible mixing of ideal gases using a real process. Now assumptions were made concerning infinite shifts, infinite number of cycles and infinite work to provide an accurate calculation of entropy resulting from reversible mixing of ideal gases. We derived an equation showing the dependence of this entropy on the difference in potential of mixed gases, which is evidence for the absence of Gibbs' paradox.

Energy-efficient approach to minimizing the energy consumption in an extended job-shop scheduling problem

Science.gov (United States)

Tang, Dunbing; Dai, Min

2015-09-01

The traditional production planning and scheduling problems consider performance indicators like time, cost and quality as optimization objectives in manufacturing processes. However, environmentally-friendly factors like energy consumption of production have not been completely taken into consideration. Against this background, this paper addresses an approach to modify a given schedule generated by a production planning and scheduling system in a job shop floor, where machine tools can work at different cutting speeds. It can adjust the cutting speeds of the operations while keeping the original assignment and processing sequence of operations of each job fixed in order to obtain energy savings. First, the proposed approach, based on a mixed integer programming mathematical model, changes the total idle time of the given schedule to minimize energy consumption in the job shop floor while accepting the optimal solution of the scheduling objective, makespan. Then, a genetic-simulated annealing algorithm is used to explore the optimal solution due to the fact that the problem is strongly NP-hard. Finally, the effectiveness of the approach is performed smalland large-size instances, respectively. The experimental results show that the approach can save 5%-10% of the average energy consumption while accepting the optimal solution of the makespan in small-size instances. In addition, the average maximum energy saving ratio can reach to 13%. And it can save approximately 1%-4% of the average energy consumption and approximately 2.4% of the average maximum energy while accepting the near-optimal solution of the makespan in large-size instances. The proposed research provides an interesting point to explore an energy-aware schedule optimization for a traditional production planning and scheduling problem.

Zoeal morphology of Pachygrapsus transversus (Gibbes (Decapoda, Grapsidae reared in the laboratory

Directory of Open Access Journals (Sweden)

Ana Luiza Brossi-Garcia

1997-12-01

Full Text Available Ovigerous females of Pachygrapsus transversus (Gibbes, 1850 were collected on the Praia Dura and Saco da Ribeira beaches, Ubatuba, São Paulo, Brazil. Larvae were individually reared in a climatic room at 25ºC temperature, salinities of 28, 32 and 35‰ and under natural photoperiod conditions. The best rearing results were observed at 35%o salinity. Seven zoeal instars were observed, drawing and described in detail. The data are compared with those obtained for P. gracilis (Saussure, 1858.

Entropy Calculation of Reversible Mixing of Ideal Gases Shows Absence of Gibbs Paradox

Directory of Open Access Journals (Sweden)

Oleg Borodiouk

1999-05-01

Full Text Available Abstract: We consider the work of reversible mixing of ideal gases using a real process. Now assumptions were made concerning infinite shifts, infinite number of cycles and infinite work to provide an accurate calculation of entropy resulting from reversible mixing of ideal gases. We derived an equation showing the dependence of this entropy on the difference in potential of mixed gases, which is evidence for the absence of Gibbs' paradox.

Influence of Wilbraham-Gibbs Phenomenon on Digital Stochastic Measurement of EEG Signal Over an Interval

Directory of Open Access Journals (Sweden)

Sovilj P.

2014-10-01

Full Text Available Measurement methods, based on the approach named Digital Stochastic Measurement, have been introduced, and several prototype and small-series commercial instruments have been developed based on these methods. These methods have been mostly investigated for various types of stationary signals, but also for non-stationary signals. This paper presents, analyzes and discusses digital stochastic measurement of electroencephalography (EEG signal in the time domain, emphasizing the problem of influence of the Wilbraham-Gibbs phenomenon. The increase of measurement error, related to the Wilbraham-Gibbs phenomenon, is found. If the EEG signal is measured and measurement interval is 20 ms wide, the average maximal error relative to the range of input signal is 16.84 %. If the measurement interval is extended to 2s, the average maximal error relative to the range of input signal is significantly lowered - down to 1.37 %. Absolute errors are compared with the error limit recommended by Organisation Internationale de Métrologie Légale (OIML and with the quantization steps of the advanced EEG instruments with 24-bit A/D conversion

Implementation of a Thermodynamic Solver within a Computer Program for Calculating Fission-Product Release Fractions

Science.gov (United States)

Barber, Duncan Henry

During some postulated accidents at nuclear power stations, fuel cooling may be impaired. In such cases, the fuel heats up and the subsequent increased fission-gas release from the fuel to the gap may result in fuel sheath failure. After fuel sheath failure, the barrier between the coolant and the fuel pellets is lost or impaired, gases and vapours from the fuel-to-sheath gap and other open voids in the fuel pellets can be vented. Gases and steam from the coolant can enter the broken fuel sheath and interact with the fuel pellet surfaces and the fission-product inclusion on the fuel surface (including material at the surface of the fuel matrix). The chemistry of this interaction is an important mechanism to model in order to assess fission-product releases from fuel. Starting in 1995, the computer program SOURCE 2.0 was developed by the Canadian nuclear industry to model fission-product release from fuel during such accidents. SOURCE 2.0 has employed an early thermochemical model of irradiated uranium dioxide fuel developed at the Royal Military College of Canada. To overcome the limitations of computers of that time, the implementation of the RMC model employed lookup tables to pre-calculated equilibrium conditions. In the intervening years, the RMC model has been improved, the power of computers has increased significantly, and thermodynamic subroutine libraries have become available. This thesis is the result of extensive work based on these three factors. A prototype computer program (referred to as SC11) has been developed that uses a thermodynamic subroutine library to calculate thermodynamic equilibria using Gibbs energy minimization. The Gibbs energy minimization requires the system temperature (T) and pressure (P), and the inventory of chemical elements (n) in the system. In order to calculate the inventory of chemical elements in the fuel, the list of nuclides and nuclear isomers modelled in SC11 had to be expanded from the list used by SOURCE 2.0. A

Ergodic time-reversible chaos for Gibbs' canonical oscillator

International Nuclear Information System (INIS)

Hoover, William Graham; Sprott, Julien Clinton; Patra, Puneet Kumar

2015-01-01

Nosé's pioneering 1984 work inspired a variety of time-reversible deterministic thermostats. Though several groups have developed successful doubly-thermostated models, single-thermostat models have failed to generate Gibbs' canonical distribution for the one-dimensional harmonic oscillator. A 2001 doubly-thermostated model, claimed to be ergodic, has a singly-thermostated version. Though neither of these models is ergodic this work has suggested a successful route toward singly-thermostated ergodicity. We illustrate both ergodicity and its lack for these models using phase-space cross sections and Lyapunov instability as diagnostic tools. - Highlights: • We develop cross-section and Lyapunov methods for diagnosing ergodicity. • We apply these methods to several thermostatted-oscillator problems. • We demonstrate the nonergodicity of previous work. • We find a novel family of ergodic thermostatted-oscillator problems.

Sampling informative/complex a priori probability distributions using Gibbs sampling assisted by sequential simulation

DEFF Research Database (Denmark)

Hansen, Thomas Mejer; Mosegaard, Klaus; Cordua, Knud Skou

2010-01-01

Markov chain Monte Carlo methods such as the Gibbs sampler and the Metropolis algorithm can be used to sample the solutions to non-linear inverse problems. In principle these methods allow incorporation of arbitrarily complex a priori information, but current methods allow only relatively simple...... this algorithm with the Metropolis algorithm to obtain an efficient method for sampling posterior probability densities for nonlinear inverse problems....

A non-minimally coupled quintom dark energy model on the warped DGP brane

International Nuclear Information System (INIS)

Nozari, K; Azizi, T; Setare, M R; Behrouz, N

2009-01-01

We construct a quintom dark energy model with two non-minimally coupled scalar fields, one quintessence and the other phantom field, confined to the warped Dvali-Gabadadze-Porrati (DGP) brane. We show that this model accounts for crossing of the phantom divide line in appropriate subspaces of the model parameter space. This crossing occurs for both normal and self-accelerating branches of this DGP-inspired setup.

Application of a linear free energy relationship to crystalline solids of MO2 and M(OH)4

International Nuclear Information System (INIS)

Xu Huifang; Barton, L.L.

1999-01-01

In this letter, a linear free energy relationship developed by Sverjensky and Molling is used to predict the Gibbs free energies of formation of crystalline phases of M 4+ O 2 and M 4+ (OH) 4 from the known thermodynamic properties of aqueous tetravalent cations (M 4+ ). The modified Sverjensky and Molling equation for tetravalent cations is expressed as ΔG 0 f,M v X = a M v X ΔG 0 n,M 4+ + b M v X + β M v X r M 4+ , where the coefficients a M v X , b M v X and β M v X characterize a particular structural family of M v X, r M 4+ is the ionic radius of M 4+ cation, ΔG 0 f,M v X is the standard Gibbs free energy of formation of M v X, and ΔG 0 n,M 4+ is the standard non-solvation energy of cation M 4+ . By fitting the equation to the existing thermodynamic data, the coefficients in the equation for the MO 2 family minerals are estimated to be: a M v X = 0.670, β M v X = 32 (kcal/mol A), and b = -430.02 (kcal/mol). The constrained relationship can be used to predict the standard Gibbs free energies of formation of crystalline phases and fictive phases (i.e., phases which are thermodynamically unstable and do not occur at standard conditions) within the isostructural families of M 4+ O 2 and M 4+ (OH) 4 if the standard Gibbs free energies of formation of the tetravalent cations are known. (orig.)

Metabolic pathway analysis using a nash equilibrium approach

NARCIS (Netherlands)

Lucia, Angelo; DiMaggio, Peter A.; Alonso-Martinez, Diego

2018-01-01

A novel approach to metabolic network analysis using a Nash Equilibrium (NE) formulation is proposed in which enzymes are considered players in a multi-player game. Each player has its own payoff function with the objective of minimizing the Gibbs free energy associated with the biochemical

A development of the Gibbs potential of a quantised system made up of a large number of particles. III. The contribution of binary collisions; Un developpement du potentiel de Gibbs d'un systeme quantique compose d'un grand nombre de particules. III- La contribution des collisions binaires

Energy Technology Data Exchange (ETDEWEB)

BLOCH, Claude; DE DOMINICIS, Cyrano [Commissariat a l' energie atomique et aux energies alternatives - CEA, Centre d' etudes Nucleaires de Saclay, Gif-sur-Yvette (France)

1959-07-01

Starting from an expansion derived in a previous work, we study the contribution to the Gibbs potential of the two-body dynamical correlations, taking into account the statistical correlations. Such a contribution is of interest for low-density systems at low temperature. In the zero density limit, it reduces to the Beth-Uhlenbeck expression for the second virial coefficient. For a system of fermions in the zero temperature limit, it yields the contribution of the Brueckner reaction matrix to the ground state energy, plus, under certain conditions, additional terms of the form exp ( β / Δ /), where the Δ are the binding energies of 'bound states' of the type first discussed by L. Cooper. Finally, we study the wave function of two particles immersed in a medium (defined by its temperature and chemical potential). It satisfies an equation generalizing the Bethe-Goldstone equation for an arbitrary temperature. Reprint of a paper published in Nuclear Physics, 10, p. 509-526, 1959.

Phase stability analysis of liquid-liquid equilibrium with stochastic methods

Directory of Open Access Journals (Sweden)

G. Nagatani

2008-09-01

Full Text Available Minimization of Gibbs free energy using activity coefficient models and nonlinear equation solution techniques is commonly applied to phase stability problems. However, when conventional techniques, such as the Newton-Raphson method, are employed, serious convergence problems may arise. Due to the existence of multiple solutions, several problems can be found in modeling liquid-liquid equilibrium of multicomponent systems, which are highly dependent on the initial guess. In this work phase stability analysis of liquid-liquid equilibrium is investigated using the NRTL model. For this purpose, two distinct stochastic numerical algorithms are employed to minimize the tangent plane distance of Gibbs free energy: a subdivision algorithm that can find all roots of nonlinear equations for liquid-liquid stability analysis and the Simulated Annealing method. Results obtained in this work for the two stochastic algorithms are compared with those of the Interval Newton method from the literature. Several different binary and multicomponent systems from the literature were successfully investigated.

Potential Evaluation of Energy Supply System in Grid Power System, Commercial, and Residential Sectors by Minimizing Energy Cost

Science.gov (United States)

Oda, Takuya; Akisawa, Atushi; Kashiwagi, Takao

If the economic activity in the commercial and residential sector continues to grow, improvement in energy conversion efficiencies of energy supply systems is necessary for CO2 mitigation. In recent years, the electricity driven hot water heat pump (EDHP) and the solar photo voltaic (PV) are commercialized. The fuel cell (FC) of co-generation system (CGS) for the commercial and residential sector will be commercialized in the future. The aim is to indicate the ideal energy supply system of the users sector, which both manages the economical cost and CO2 mitigation, considering the grid power system. In the paper, cooperative Japanese energy supply systems are modeled by linear-programming. It includes the grid power system and energy systems of five commercial sectors and a residential sector. The demands of sectors are given by the objective term for 2005 to 2025. 24 hours load for each 3 annual seasons are considered. The energy systems are simulated to be minimize the total cost of energy supply, and to be mitigate the CO2 discharge. As result, the ideal energy system at 2025 is shown. The CGS capacity grows to 30% (62GW) of total power system, and the EDHP capacity is 26GW, in commercial and residential sectors.

Density-functional theory computer simulations of CZTS{sub 0.25}Se{sub 0.75} alloy phase diagrams

Energy Technology Data Exchange (ETDEWEB)

Chagarov, E.; Sardashti, K.; Kummel, A. C. [Departments of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California 92093 (United States); Haight, R. [IBM T. J. Watson Research Center, P.O. Box 218, Yorktown Heights, New York 10598 (United States); Mitzi, D. B. [Departments of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708 (United States)

2016-08-14

Density-functional theory simulations of CZTS, CZTSe, and CZTS{sub 0.25}Se{sub 0.75} photovoltaic compounds have been performed to investigate the stability of the CZTS{sub 0.25}Se{sub 0.75} alloy vs. decomposition into CZTS, CZTSe, and other secondary compounds. The Gibbs energy for vibrational contributions was estimated by calculating phonon spectra and thermodynamic properties at finite temperatures. It was demonstrated that the CZTS{sub 0.25}Se{sub 0.75} alloy is stabilized not by enthalpy of formation but primarily by the mixing contributions to the Gibbs energy. The Gibbs energy gains/losses for several decomposition reactions were calculated as a function of temperature with/without intermixing and vibration contributions to the Gibbs energy. A set of phase diagrams was built in the multidimensional space of chemical potentials at 300 K and 900 K temperatures to demonstrate alloy stability and boundary compounds at various chemical conditions. It demonstrated for CZTS{sub 0.25}Se{sub 0.75} that the chemical potentials for stability differ between typical processing temperature (∼900 K) and operating temperature (300 K). This implies that as cooling progresses, the flux/concentration of S should be increased in MBE growth to maintain the CZTS{sub 0.25}Se{sub 0.75} in a thermodynamically stable state to minimize phase decomposition.

Thermodynamic analysis of growth of iron oxide films by MOCVD ...

Indian Academy of Sciences (India)

Abstract. Thermodynamic calculations, using the criterion of minimization of total Gibbs free energy of the system, have been carried out for the metalorganic chemical vapour deposition (MOCVD) process involving the -ketoesterate complex of iron [tris(-butyl-3-oxo-butanoato)iron(III) or Fe(tbob)3] and molecular oxygen.

Minimizing Characterization - Derived Waste at the Department of Energy Savannah River Site, Aiken, South Carolina

Energy Technology Data Exchange (ETDEWEB)

Van Pelt, R. S.; Amidon, M. B.; Reboul, S. H.

2002-02-25

Environmental restoration activities at the Department of Energy Savannah River Site (SRS) utilize innovative site characterization approaches and technologies that minimize waste generation. Characterization is typically conducted in phases, first by collecting large quantities of inexpensive data, followed by targeted minimally invasive drilling to collect depth-discrete soil/groundwater data, and concluded with the installation of permanent multi-level groundwater monitoring wells. Waste-reducing characterization methods utilize non-traditional drilling practices (sonic drilling), minimally intrusive (geoprobe, cone penetrometer) and non-intrusive (3-D seismic, ground penetration radar, aerial monitoring) investigative tools. Various types of sensor probes (moisture sensors, gamma spectroscopy, Raman spectroscopy, laser induced and X-ray fluorescence) and hydrophobic membranes (FLUTe) are used in conjunction with depth-discrete sampling techniques to obtain high-resolution 3-D plume profiles. Groundwater monitoring (short/long-term) approaches utilize multi-level sampling technologies (Strata-Sampler, Cone-Sipper, Solinst Waterloo, Westbay) and low-cost diffusion samplers for seepline/surface water sampling. Upon collection of soil and groundwater data, information is portrayed in a Geographic Information Systems (GIS) format for interpretation and planning purposes. At the SRS, the use of non-traditional drilling methods and minimally/non intrusive investigation approaches along with in-situ sampling methods has minimized waste generation and improved the effectiveness and efficiency of characterization activities.

Minimizing Characterization - Derived Waste at the Department of Energy Savannah River Site, Aiken, South Carolina

International Nuclear Information System (INIS)

Van Pelt, R. S.; Amidon, M. B.; Reboul, S. H.

2002-01-01

Environmental restoration activities at the Department of Energy Savannah River Site (SRS) utilize innovative site characterization approaches and technologies that minimize waste generation. Characterization is typically conducted in phases, first by collecting large quantities of inexpensive data, followed by targeted minimally invasive drilling to collect depth-discrete soil/groundwater data, and concluded with the installation of permanent multi-level groundwater monitoring wells. Waste-reducing characterization methods utilize non-traditional drilling practices (sonic drilling), minimally intrusive (geoprobe, cone penetrometer) and non-intrusive (3-D seismic, ground penetration radar, aerial monitoring) investigative tools. Various types of sensor probes (moisture sensors, gamma spectroscopy, Raman spectroscopy, laser induced and X-ray fluorescence) and hydrophobic membranes (FLUTe) are used in conjunction with depth-discrete sampling techniques to obtain high-resolution 3-D plume profiles. Groundwater monitoring (short/long-term) approaches utilize multi-level sampling technologies (Strata-Sampler, Cone-Sipper, Solinst Waterloo, Westbay) and low-cost diffusion samplers for seepline/surface water sampling. Upon collection of soil and groundwater data, information is portrayed in a Geographic Information Systems (GIS) format for interpretation and planning purposes. At the SRS, the use of non-traditional drilling methods and minimally/non intrusive investigation approaches along with in-situ sampling methods has minimized waste generation and improved the effectiveness and efficiency of characterization activities

New applications with time-dependent thermochemical simulation

Energy Technology Data Exchange (ETDEWEB)

Koukkari, P. [VTT Chemical Technology, Espoo (Finland); Laukkanen, L. [VTT Automation, Espoo (Finland); Penttilae, K. [Kemira Engineering Oy, Helsinki (Finland)

1996-12-31

A new method (RATEMIX) to calculate multicomponent chemical reaction mixtures as a series of sequential thermochemical states was recently introduced. The procedure combines multicomponent thermodynamics with chemical kinetics and may be used to simulate the multicomponent reactors as a thermochemical natural process. The method combines the desired reaction rates sequentially with constrained Gibbs energy minimization. The reactant concentrations are determined by the experimental (Arrhenius) rate laws. During the course of the given reaction the subsequent side reactions are supposed to occur reversibly. At every sequential stage of the given reaction the temperature and composition of the reaction mixture are calculated by a thermodynamic subroutine, which minimizes the Gibbs energy of the system and takes into account the heat transfer between the system and its surroundings. The extents of reaction are included as algorithmic constraints in the Gibbs energy minimization procedure. Initially, the reactants are introduced to the system as inert copies to match both the mass and energy balance of the reactive system. During the calculation the copies are sequentially interchanged to the actual reactants which allows one to simulate the time-dependent reaction route by using the thermochemical procedure. For each intermediate stage, the temperature and composition are calculated and as well numerical estimates of the thermodynamic functions are obtained. The method is applicable in processes where the core thermodynamic and kinetic data of the system are known and the time-dependent heat transfer data can either be measured or estimated by calculation. The method has been used to simulate e.g. high temperature flame reactions, zinc vapour oxidation and a counter-current rotary drum with chemical reactions. The procedure has today been tested with SOLGASMIX, CHEMSAGE and HSC programs. (author)

New applications with time-dependent thermochemical simulation

Energy Technology Data Exchange (ETDEWEB)

Koukkari, P [VTT Chemical Technology, Espoo (Finland); Laukkanen, L [VTT Automation, Espoo (Finland); Penttilae, K [Kemira Engineering Oy, Helsinki (Finland)

1997-12-31

A new method (RATEMIX) to calculate multicomponent chemical reaction mixtures as a series of sequential thermochemical states was recently introduced. The procedure combines multicomponent thermodynamics with chemical kinetics and may be used to simulate the multicomponent reactors as a thermochemical natural process. The method combines the desired reaction rates sequentially with constrained Gibbs energy minimization. The reactant concentrations are determined by the experimental (Arrhenius) rate laws. During the course of the given reaction the subsequent side reactions are supposed to occur reversibly. At every sequential stage of the given reaction the temperature and composition of the reaction mixture are calculated by a thermodynamic subroutine, which minimizes the Gibbs energy of the system and takes into account the heat transfer between the system and its surroundings. The extents of reaction are included as algorithmic constraints in the Gibbs energy minimization procedure. Initially, the reactants are introduced to the system as inert copies to match both the mass and energy balance of the reactive system. During the calculation the copies are sequentially interchanged to the actual reactants which allows one to simulate the time-dependent reaction route by using the thermochemical procedure. For each intermediate stage, the temperature and composition are calculated and as well numerical estimates of the thermodynamic functions are obtained. The method is applicable in processes where the core thermodynamic and kinetic data of the system are known and the time-dependent heat transfer data can either be measured or estimated by calculation. The method has been used to simulate e.g. high temperature flame reactions, zinc vapour oxidation and a counter-current rotary drum with chemical reactions. The procedure has today been tested with SOLGASMIX, CHEMSAGE and HSC programs. (author)

Minimization of complementary energy to predict shear modulus of laminates with intralaminar cracks

International Nuclear Information System (INIS)

Giannadakis, K; Varna, J

2012-01-01

The most common damage mode and the one examined in this work is the formation of intralaminar cracks in layers of laminates. These cracks can occur when the composite structure is subjected to mechanical and/or thermal loading and eventually lead to degradation of thermo-elastic properties. In the present work, the shear modulus reduction due to cracking is studied. Mathematical models exist in literature for the simple case of cross-ply laminates. The in-plane shear modulus of a damaged laminate is only considered in a few studies. In the current work, the shear modulus reduction in cross-plies will be analysed based on the principle of minimization of complementary energy. Hashin investigated the in-plane shear modulus reduction of cross-ply laminates with cracks in inside 90-layer using this variational approach and assuming that the in-plane shear stress in layers does not depend on the thickness coordinate. In the present study, a more detailed and accurate approach for stress estimation is followed using shape functions for this dependence with parameters obtained by minimization. The results for complementary energy are then compared with the respective from literature and finally an expression for shear modulus degradation is derived.

Nonextensive statistical mechanics and high energy physics

Directory of Open Access Journals (Sweden)

Tsallis Constantino

2014-04-01

Full Text Available The use of the celebrated Boltzmann-Gibbs entropy and statistical mechanics is justified for ergodic-like systems. In contrast, complex systems typically require more powerful theories. We will provide a brief introduction to nonadditive entropies (characterized by indices like q, which, in the q → 1 limit, recovers the standard Boltzmann-Gibbs entropy and associated nonextensive statistical mechanics. We then present somerecent applications to systems such as high-energy collisions, black holes and others. In addition to that, we clarify and illustrate the neat distinction that exists between Lévy distributions and q-exponential ones, a point which occasionally causes some confusion in the literature, very particularly in the LHC literature

Minimization of energy consumption in HVAC systems with data-driven models and an interior-point method

International Nuclear Information System (INIS)

Kusiak, Andrew; Xu, Guanglin; Zhang, Zijun

2014-01-01

Highlights: • We study the energy saving of HVAC systems with a data-driven approach. • We conduct an in-depth analysis of the topology of developed Neural Network based HVAC model. • We apply interior-point method to solving a Neural Network based HVAC optimization model. • The uncertain building occupancy is incorporated in the minimization of HVAC energy consumption. • A significant potential of saving HVAC energy is discovered. - Abstract: In this paper, a data-driven approach is applied to minimize energy consumption of a heating, ventilating, and air conditioning (HVAC) system while maintaining the thermal comfort of a building with uncertain occupancy level. The uncertainty of arrival and departure rate of occupants is modeled by the Poisson and uniform distributions, respectively. The internal heating gain is calculated from the stochastic process of the building occupancy. Based on the observed and simulated data, a multilayer perceptron algorithm is employed to model and simulate the HVAC system. The data-driven models accurately predict future performance of the HVAC system based on the control settings and the observed historical information. An optimization model is formulated and solved with the interior-point method. The optimization results are compared with the results produced by the simulation models

A Short Essay on the Uses of Free Energy

Science.gov (United States)

Koutandos, Spyridon

2013-01-01

In this article we examine cases of more classical and less classical nature compared to results found by quantum mechanics and attribute a form of Free Energy discontinuity for each case within a boundary layer. The concept of a boundary layer is broadened as to include areas of first or second variations of the Gibbs free energy. It is…

Isothermal Multiphase Flash Calculations with the PC-SAFT Equation of State

International Nuclear Information System (INIS)

Justo-Garcia, Daimler N.; Garcia-Sanchez, Fernando; Romero-Martinez, Ascencion

2008-01-01

A computational approach for isothermal multiphase flash calculations with the PC-SAFT (Perturbed-Chain Statistical Associating Fluid Theory) equation of state is presented. In the framework of the study of fluid phase equilibria of multicomponent systems, the general multiphase problem is the single most important calculation which consists of finding the correct number and types of phases and their corresponding equilibrium compositions such that the Gibbs energy of the system is a minimum. For solving this problem, the system Gibbs energy was minimized using a rigorous method for thermodynamic stability analysis to find the most stable state of the system. The efficiency and reliability of the approach to predict and calculate complex phase equilibria are illustrated by solving three typical problems encountered in the petroleum industry

A study of the Boltzmann and Gibbs entropies in the context of a stochastic toy model

Science.gov (United States)

Malgieri, Massimiliano; Onorato, Pasquale; De Ambrosis, Anna

2018-05-01

In this article we reconsider a stochastic toy model of thermal contact, first introduced in Onorato et al (2017 Eur. J. Phys. 38 045102), showing its educational potential for clarifying some current issues in the foundations of thermodynamics. The toy model can be realized in practice using dice and coins, and can be seen as representing thermal coupling of two subsystems with energy bounded from above. The system is used as a playground for studying the different behaviours of the Boltzmann and Gibbs temperatures and entropies in the approach to steady state. The process that models thermal contact between the two subsystems can be proved to be an ergodic, reversible Markov chain; thus the dynamics produces an equilibrium distribution in which the weight of each state is proportional to its multiplicity in terms of microstates. Each one of the two subsystems, taken separately, is formally equivalent to an Ising spin system in the non-interacting limit. The model is intended for educational purposes, and the level of readership of the article is aimed at advanced undergraduates.

Minimizing the energy spread within a single bunch by shaping its charge distribution

International Nuclear Information System (INIS)

Loew, G.A.; Wang, J.

1984-06-01

When electrons or positrons in a bunch pass through the periodic structure of a linear accelerator, they leave behind them energy in the form of longitudinal wake fields. The longitudinal fields left behind by early particles in a bunch decrease the energy of later particles. For a linear collider, the energy spread introduced within the bunches by this beam loading effect must be minimized because it limits the degree to which the particles can be focused to a small spot due to chromatic effects in the final focus system. For example, for the SLC, the allowable energy spread is +-0.5%. It has been known for some time that partial compensation of the longitudinal wake field effects can be obtained for any bunch by placing it ahead of the accelerating crest (in space), thereby letting the positive rising sinusoidal field offset the negative beam loading field. The work presented in this report shows that it is possible to obtain complete compensation, i.e., to reduce the energy spread essentially to zero by properly shaping the longitudinal charge distribution of the bunch and by placing it at the correct position on the wave

On minimal energy Hartree-Fock states for the 2DEG at fractional fillings

International Nuclear Information System (INIS)

Cabo Montes Oca, A. de.

1995-08-01

Approximate minimal energy solutions of the previously discussed general class of Hartree-Fock (HF) states of the 2DEG at 1/3 and 2/3 filling factors are determined. Their selfenergy spectrum is evaluated. Wannier states associated to the filled Bloch states are introduced in a lattice having three flux quanta per cell. They allow to rewrite approximately the ν = 1/3 HF Hamiltonian as sum of three independent tight-binding model Hamiltonians, one describing the dynamics in the band of occupied states and the other ones in the tow bands of excited states. The magnitude of the hopping integral indicates the enhanced role which should have the correlation energy in the present situation with respect to the case of the Yoshioka and Lee second order energy calculation for the lowest energy HF state. Finally, the discussion also suggests the Wannier function, which spreads an electron into a three quanta area, as a physical model for the composite fermion mean field one particle state. (author). 11 refs, 5 figs

Dynamics of macro-observables and space-time inhomogeneous Gibbs ensembles

International Nuclear Information System (INIS)

Lanz, L.; Lupieri, G.

1978-01-01

The relationship between the classical description of a macro-system and quantum mechanics of its particles is considered within the framework recently developed by Ludwig. A procedure is given to define probability measures on the trajectory space of a macrosystem which yields a statistical description of the dynamics of a macrosystem. The basic tool in this treatment is a new concept of space-time inhomogeneous Gibbs ensemble, defined in N-body quantum mechanics. In the Gaussian approximation of the probabilities the results of Zubarev's theory based on the ''nonequilibrium statistical operator'' are recovered. The present ''embedding'' of the description of a macrosystem inside the N-body theory allows for a joint description of a macrosystem and a microsubsystem of it, and a ''macroscopical'' calculation of the statistical operator of the microsystem is indicated. (author)

Variación de la energía libre de Gibbs de la caolinita en función de la cristalinidad y tamaño de partícula

Directory of Open Access Journals (Sweden)

La Iglesia, A.

1989-12-01

Full Text Available The effect of grinding on crystallinity, particle size and solubility of two samples of kaolinite was studied. The standard Gibbs free energies of formation of different ground samples were calculated from solubility measurements, and show a direct relationship between Gibbs free energy and particle size-crystallinity variation. Values of -3752.2 and -3776.4 KJ/mol. were determinated for ΔGºl (am and ΔGºl (crys of kaolinite, respectively. A new thermodinamic equation that relates ΔGºl to particle size is proposed. This equation can probably be extended to clay mineals.Se estudia el efecto de la molienda prolongada sobre la cristalinidad, tamaño de partícula y solubilidad de dos muestras de caolinita. Se ha calculado la energía libre estandar de formación del mineral a partir de medidas de solubilidad, encontrando una relación directa entre ΔGºl, y las variaciones de tamaño de partícula y cristalinidad de las muestras. Por extrapolación, se han obtenido los valores de -3752,0 y -3776,4 KJ/mol. para ΔGºl caolinita amorfa y cristalina. Se propone una ecuación termodinámica que relaciona ΔGºl y el tamaño de partícula de la caolinita; esta ecuación puede aplicarse también a otros minerales de la arcilla.

Impact of Wire Geometry in Energy Extraction from Salinity Differences Using Capacitive Technology

NARCIS (Netherlands)

Sales, B.B.; Burheim, O.S.; Liu, F.; Schaetzle, O.; Buisman, C.J.N.; Hamelers, H.V.M.

2012-01-01

Energy extraction based on capacitive Donnan potential (CDP) is a recently suggested technique for sustainable power generation. CDP combines the use of ion-exchange membranes and porous carbon electrodes to convert the Gibbs free energy of mixing sea and river water into electric work. The

The importance of regret minimization in the choice for renewable energy programmes: Evidence from a discrete choice experiment

International Nuclear Information System (INIS)

Boeri, Marco; Longo, Alberto

2017-01-01

This study provides a methodologically rigorous attempt to disentangle the impact of various factors – unobserved heterogeneity, information and environmental attitudes – on the inclination of individuals to exhibit either a utility maximization or a regret minimization behaviour in a discrete choice experiment for renewable energy programmes described by four attributes: greenhouse gas emissions, power outages, employment in the energy sector, and electricity bill. We explore the ability of different models – multinomial logit, random parameters logit, and hybrid latent class – and of different choice paradigms – utility maximization and regret minimization – in explaining people's choices for renewable energy programmes. The “pure” random regret random parameters logit model explains the choices of our respondents better than other models, indicating that regret is an important choice paradigm, and that choices for renewable energy programmes are mostly driven by regret, rather than by rejoice. In particular, we find that our respondents' choices are driven more by changes in greenhouse gas emissions than by reductions in power outages. Finally, we find that changing the level of information to one attribute has no effect on choices, and that being a member of an environmental organization makes a respondent more likely to be associated with the utility maximization choice framework. - Highlights: • The first paper to use the Random Regret Minimization choice paradigm in energy economics • With a hybrid latent class model, choices conform to either utility or pure random regret. • The pure random regret random parameters logit model outperforms other models. • Reducing greenhouse gas emissions is more important than reducing power outages.

Deterministic and stochastic algorithms for resolving the flow fields in ducts and networks using energy minimization

Science.gov (United States)

Sochi, Taha

2016-09-01

Several deterministic and stochastic multi-variable global optimization algorithms (Conjugate Gradient, Nelder-Mead, Quasi-Newton and global) are investigated in conjunction with energy minimization principle to resolve the pressure and volumetric flow rate fields in single ducts and networks of interconnected ducts. The algorithms are tested with seven types of fluid: Newtonian, power law, Bingham, Herschel-Bulkley, Ellis, Ree-Eyring and Casson. The results obtained from all those algorithms for all these types of fluid agree very well with the analytically derived solutions as obtained from the traditional methods which are based on the conservation principles and fluid constitutive relations. The results confirm and generalize the findings of our previous investigations that the energy minimization principle is at the heart of the flow dynamics systems. The investigation also enriches the methods of computational fluid dynamics for solving the flow fields in tubes and networks for various types of Newtonian and non-Newtonian fluids.

Cost minimization in a full-scale conventional wastewater treatment plant: associated costs of biological energy consumption versus sludge production.

Science.gov (United States)

Sid, S; Volant, A; Lesage, G; Heran, M

2017-11-01

Energy consumption and sludge production minimization represent rising challenges for wastewater treatment plants (WWTPs). The goal of this study is to investigate how energy is consumed throughout the whole plant and how operating conditions affect this energy demand. A WWTP based on the activated sludge process was selected as a case study. Simulations were performed using a pre-compiled model implemented in GPS-X simulation software. Model validation was carried out by comparing experimental and modeling data of the dynamic behavior of the mixed liquor suspended solids (MLSS) concentration and nitrogen compounds concentration, energy consumption for aeration, mixing and sludge treatment and annual sludge production over a three year exercise. In this plant, the energy required for bioreactor aeration was calculated at approximately 44% of the total energy demand. A cost optimization strategy was applied by varying the MLSS concentrations (from 1 to 8 gTSS/L) while recording energy consumption, sludge production and effluent quality. An increase of MLSS led to an increase of the oxygen requirement for biomass aeration, but it also reduced total sludge production. Results permit identification of a key MLSS concentration allowing identification of the best compromise between levels of treatment required, biological energy demand and sludge production while minimizing the overall costs.

Gibbs Measures Over Locally Tree-Like Graphs and Percolative Entropy Over Infinite Regular Trees

Science.gov (United States)

Austin, Tim; Podder, Moumanti

2018-03-01

Consider a statistical physical model on the d-regular infinite tree Td described by a set of interactions Φ . Let Gn be a sequence of finite graphs with vertex sets V_n that locally converge to Td. From Φ one can construct a sequence of corresponding models on the graphs G_n. Let μ_n be the resulting Gibbs measures. Here we assume that μ n converges to some limiting Gibbs measure μ on Td in the local weak^* sense, and study the consequences of this convergence for the specific entropies |V_n|^{-1}H(μ _n). We show that the limit supremum of |V_n|^{-1}H(μ _n) is bounded above by the percolative entropy H_{it{perc}}(μ ), a function of μ itself, and that |V_n|^{-1}H(μ _n) actually converges to H_{it{perc}}(μ ) in case Φ exhibits strong spatial mixing on T_d. When it is known to exist, the limit of |V_n|^{-1}H(μ _n) is most commonly shown to be given by the Bethe ansatz. Percolative entropy gives a different formula, and we do not know how to connect it to the Bethe ansatz directly. We discuss a few examples of well-known models for which the latter result holds in the high temperature regime.

The interfacial free energy of solid Sn on the boundary interface with liquid Cd-Sn eutectic solution

International Nuclear Information System (INIS)

Saatci, B; Cimen, S; Pamuk, H; Guenduez, M

2007-01-01

Equilibrated grain boundary groove shapes for solid Sn in equilibrium with Cd-Sn liquid were directly observed after annealing a sample at the eutectic temperature for about 8 days. The thermal conductivities of the solid phase, K S , and the liquid phase, K L , for the groove shapes were measured. From the observed groove shapes, the Gibbs-Thomson coefficients were obtained with a numerical method, using the measured G, K S and K L values. The solid-liquid interfacial energy of solid Sn in equilibrium with Cd-Sn liquid was determined from the Gibbs-Thomson equation. The grain boundary energy for solid Sn was also calculated from the observed groove shapes

ASTEM, Evaluation of Gibbs, Helmholtz and Saturation Line Function for Thermodynamics Calculation

International Nuclear Information System (INIS)

Moore, K.V.; Burgess, M.P.; Fuller, G.L.; Kaiser, A.H.; Jaeger, D.L.

1974-01-01

1 - Description of problem or function: ASTEM is a modular set of FORTRAN IV subroutines to evaluate the Gibbs, Helmholtz, and saturation line functions as published by the American Society of Mechanical Engineers (1967). Any thermodynamic quantity including derivative properties can be obtained from these routines by a user-supplied main program. PROPS is an auxiliary routine available for the IBM360 version which makes it easier to apply the ASTEM routines to power station models. 2 - Restrictions on the complexity of the problem: Unless re-dimensioned by the user, the highest derivative allowed is order 9. All arrays within ASTEM are one-dimensional to save storage area

MINIMIZATION OF IMPACTS PERTAINING TO EXTERNAL AND INTERNAL ENERGY SECURITY THREATS OF THERMAL POWER PLANTS

Directory of Open Access Journals (Sweden)

V. N. Nagornov

2012-01-01

Full Text Available The paper contains a classification of internal and external threats for thermal power plants and recommendations on minimization of these risks. A set of concrete measures aimed at ensuring TPP energy security has been presented in the paper. The system comprises preventive measures aimed at reducing the possibilities of emergence and implementation of internal and external threats. The system also presupposes to decrease susceptibility of fuel- and energy supply systems to the threats, and application of liquidation measures that ensure elimination of emergency situation consequences and restoration of the conditions concerning fuel- and power supply to consumers.

MINIMIZING THE MHD POTENTIAL ENERGY FOR THE CURRENT HOLE REGION IN TOKAMAKS

International Nuclear Information System (INIS)

CHU, M.S; PARKS, P.B

2004-01-01

The current hole region in the tokamak has been observed to arise naturally during the development of internal transport barriers. The magnetohydrodynamic (MHD) potential energy in the current hole region is shown to be determined completely in terms of the displacements at the edge of the current hole. For modes with finite toroidal mode number n ≠ 0, the minimized potential energy is the same as if the current hole region were a vacuum region. For modes with toroidal mode number n = 0, the displacement is a superposition of three types of independent displacements: a vertical displacement or displacements that compress only the plasma or the toroidal field uniformly. Thus for ideal MHD perturbations of plasma with a current hole, the plasma behaves as if it were bordered by an extra ''internal vacuum region''. The relevance of the present work to computer simulations of plasma with a current hole region is also discussed

Minimizing the magnetohydrodynamic potential energy for the current hole region in tokamaks

International Nuclear Information System (INIS)

Chu, M.S.; Parks, P.B.

2004-01-01

The current hole region in the tokamak has been observed to arise naturally during the development of internal transport barriers. The magnetohydrodynamic (MHD) potential energy in the current hole region is shown to be determined completely in terms of the displacements at the edge of the current hole. For modes with finite toroidal mode number n≠0, the minimized potential energy is the same as if the current hole region were a vacuum region. For modes with toroidal mode number n=0, the displacement is a superposition of three types of independent displacements: a vertical displacement or displacements that compress only the plasma, or the toroidal field uniformly. Thus for ideal MHD perturbations of plasma with a current hole, the plasma behaves as if it were bordered by an extra ''internal vacuum region.'' The relevance of the present work to computer simulations of plasma with a current hole region is also discussed

3D motion analysis via energy minimization

Energy Technology Data Exchange (ETDEWEB)

Wedel, Andreas

2009-10-16

This work deals with 3D motion analysis from stereo image sequences for driver assistance systems. It consists of two parts: the estimation of motion from the image data and the segmentation of moving objects in the input images. The content can be summarized with the technical term machine visual kinesthesia, the sensation or perception and cognition of motion. In the first three chapters, the importance of motion information is discussed for driver assistance systems, for machine vision in general, and for the estimation of ego motion. The next two chapters delineate on motion perception, analyzing the apparent movement of pixels in image sequences for both a monocular and binocular camera setup. Then, the obtained motion information is used to segment moving objects in the input video. Thus, one can clearly identify the thread from analyzing the input images to describing the input images by means of stationary and moving objects. Finally, I present possibilities for future applications based on the contents of this thesis. Previous work in each case is presented in the respective chapters. Although the overarching issue of motion estimation from image sequences is related to practice, there is nothing as practical as a good theory (Kurt Lewin). Several problems in computer vision are formulated as intricate energy minimization problems. In this thesis, motion analysis in image sequences is thoroughly investigated, showing that splitting an original complex problem into simplified sub-problems yields improved accuracy, increased robustness, and a clear and accessible approach to state-of-the-art motion estimation techniques. In Chapter 4, optical flow is considered. Optical flow is commonly estimated by minimizing the combined energy, consisting of a data term and a smoothness term. These two parts are decoupled, yielding a novel and iterative approach to optical flow. The derived Refinement Optical Flow framework is a clear and straight-forward approach to

Environmental Restoration Progam Waste Minimization and Pollution Prevention Awareness Program Plan

Energy Technology Data Exchange (ETDEWEB)

Grumski, J. T.; Swindle, D. W.; Bates, L. D.; DeLozier, M. F.P.; Frye, C. E.; Mitchell, M. E.

1991-09-30

In response to DOE Order 5400.1 this plan outlines the requirements for a Waste Minimization and Pollution Prevention Awareness Program for the Environmental Restoration (ER) Program at Martin Marietta Energy System, Inc. Statements of the national, Department of Energy, Energy Systems, and Energy Systems ER Program policies on waste minimization are included and reflect the attitudes of these organizations and their commitment to the waste minimization effort. Organizational responsibilities for the waste minimization effort are clearly defined and discussed, and the program objectives and goals are set forth. Waste assessment is addressed as being a key element in developing the waste generation baseline. There are discussions on the scope of ER-specific waste minimization techniques and approaches to employee awareness and training. There is also a discussion on the process for continual evaluation of the Waste Minimization Program. Appendixes present an implementation schedule for the Waste Minimization and Pollution Prevention Program, the program budget, an organization chart, and the ER waste minimization policy.

Environmental Restoration Progam Waste Minimization and Pollution Prevention Awareness Program Plan

International Nuclear Information System (INIS)

1991-01-01

In response to DOE Order 5400.1 this plan outlines the requirements for a Waste Minimization and Pollution Prevention Awareness Program for the Environmental Restoration (ER) Program at Martin Marietta Energy System, Inc. Statements of the national, Department of Energy, Energy Systems, and Energy Systems ER Program policies on waste minimization are included and reflect the attitudes of these organizations and their commitment to the waste minimization effort. Organizational responsibilities for the waste minimization effort are clearly defined and discussed, and the program objectives and goals are set forth. Waste assessment is addressed as being a key element in developing the waste generation baseline. There are discussions on the scope of ER-specific waste minimization techniques and approaches to employee awareness and training. There is also a discussion on the process for continual evaluation of the Waste Minimization Program. Appendixes present an implementation schedule for the Waste Minimization and Pollution Prevention Program, the program budget, an organization chart, and the ER waste minimization policy

The exponentiated Hencky-logarithmic strain energy. Part II: Coercivity, planar polyconvexity and existence of minimizers

Science.gov (United States)

Neff, Patrizio; Lankeit, Johannes; Ghiba, Ionel-Dumitrel; Martin, Robert; Steigmann, David

2015-08-01

We consider a family of isotropic volumetric-isochoric decoupled strain energies based on the Hencky-logarithmic (true, natural) strain tensor log U, where μ > 0 is the infinitesimal shear modulus, is the infinitesimal bulk modulus with the first Lamé constant, are dimensionless parameters, is the gradient of deformation, is the right stretch tensor and is the deviatoric part (the projection onto the traceless tensors) of the strain tensor log U. For small elastic strains, the energies reduce to first order to the classical quadratic Hencky energy which is known to be not rank-one convex. The main result in this paper is that in plane elastostatics the energies of the family are polyconvex for , extending a previous finding on its rank-one convexity. Our method uses a judicious application of Steigmann's polyconvexity criteria based on the representation of the energy in terms of the principal invariants of the stretch tensor U. These energies also satisfy suitable growth and coercivity conditions. We formulate the equilibrium equations, and we prove the existence of minimizers by the direct methods of the calculus of variations.

A development of the Gibbs potential of a quantised system made up of a large number of particles. III. The contribution of binary collisions

International Nuclear Information System (INIS)

BLOCH, Claude; DE DOMINICIS, Cyrano

1959-01-01

Starting from an expansion derived in a previous work, we study the contribution to the Gibbs potential of the two-body dynamical correlations, taking into account the statistical correlations. Such a contribution is of interest for low-density systems at low temperature. In the zero density limit, it reduces to the Beth-Uhlenbeck expression for the second virial coefficient. For a system of fermions in the zero temperature limit, it yields the contribution of the Brueckner reaction matrix to the ground state energy, plus, under certain conditions, additional terms of the form exp ( β / Δ /), where the Δ are the binding energies of 'bound states' of the type first discussed by L. Cooper. Finally, we study the wave function of two particles immersed in a medium (defined by its temperature and chemical potential). It satisfies an equation generalizing the Bethe-Goldstone equation for an arbitrary temperature. Reprint of a paper published in Nuclear Physics, 10, p. 509-526, 1959

10 CFR 20.1406 - Minimization of contamination.

Science.gov (United States)

2010-01-01

... 10 Energy 1 2010-01-01 2010-01-01 false Minimization of contamination. 20.1406 Section 20.1406... License Termination § 20.1406 Minimization of contamination. (a) Applicants for licenses, other than early... procedures for operation will minimize, to the extent practicable, contamination of the facility and the...

Theoretical Understanding the Relations of Melting-point Determination Methods from Gibbs Thermodynamic Surface and Applications on Melting Curves of Lower Mantle Minerals

Science.gov (United States)

Yin, K.; Belonoshko, A. B.; Zhou, H.; Lu, X.

2016-12-01

The melting temperatures of materials in the interior of the Earth has significant implications in many areas of geophysics. The direct calculations of the melting point by atomic simulations would face substantial hysteresis problem. To overcome the hysteresis encountered in the atomic simulations there are a few different melting-point determination methods available nowadays, which are founded independently, such as the free energy method, the two-phase or coexistence method, and the Z method, etc. In this study, we provide a theoretical understanding the relations of these methods from a geometrical perspective based on a quantitative construction of the volume-entropy-energy thermodynamic surface, a model first proposed by J. Willard Gibbs in 1873. Then combining with an experimental data and/or a previous melting-point determination method, we apply this model to derive the high-pressure melting curves for several lower mantle minerals with less computational efforts relative to using previous methods only. Through this way, some polyatomic minerals at extreme pressures which are almost unsolvable before are calculated fully from first principles now.

Ten scenarios from early radiation to late time acceleration with a minimally coupled dark energy

Energy Technology Data Exchange (ETDEWEB)

Fay, Stéphane, E-mail: steph.fay@gmail.com [Palais de la Découverte, Astronomy Department, Avenue Franklin Roosevelt, 75008 Paris (France)

2013-09-01

We consider General Relativity with matter, radiation and a minimally coupled dark energy defined by an equation of state w. Using dynamical system method, we find the equilibrium points of such a theory assuming an expanding Universe and a positive dark energy density. Two of these points correspond to classical radiation and matter dominated epochs for the Universe. For the other points, dark energy mimics matter, radiation or accelerates Universe expansion. We then look for possible sequences of epochs describing a Universe starting with some radiation dominated epoch(s) (mimicked or not by dark energy), then matter dominated epoch(s) (mimicked or not by dark energy) and ending with an accelerated expansion. We find ten sequences able to follow this Universe history without singular behaviour of w at some saddle points. Most of them are new in dark energy literature. To get more than these ten sequences, w has to be singular at some specific saddle equilibrium points. This is an unusual mathematical property of the equation of state in dark energy literature, whose physical consequences tend to be discarded by observations. This thus distinguishes the ten above sequences from an infinity of ways to describe Universe expansion.

Ten scenarios from early radiation to late time acceleration with a minimally coupled dark energy

International Nuclear Information System (INIS)

Fay, Stéphane

2013-01-01

We consider General Relativity with matter, radiation and a minimally coupled dark energy defined by an equation of state w. Using dynamical system method, we find the equilibrium points of such a theory assuming an expanding Universe and a positive dark energy density. Two of these points correspond to classical radiation and matter dominated epochs for the Universe. For the other points, dark energy mimics matter, radiation or accelerates Universe expansion. We then look for possible sequences of epochs describing a Universe starting with some radiation dominated epoch(s) (mimicked or not by dark energy), then matter dominated epoch(s) (mimicked or not by dark energy) and ending with an accelerated expansion. We find ten sequences able to follow this Universe history without singular behaviour of w at some saddle points. Most of them are new in dark energy literature. To get more than these ten sequences, w has to be singular at some specific saddle equilibrium points. This is an unusual mathematical property of the equation of state in dark energy literature, whose physical consequences tend to be discarded by observations. This thus distinguishes the ten above sequences from an infinity of ways to describe Universe expansion

A random energy model for size dependence : recurrence vs. transience

NARCIS (Netherlands)

Külske, Christof

1998-01-01

We investigate the size dependence of disordered spin models having an infinite number of Gibbs measures in the framework of a simplified 'random energy model for size dependence'. We introduce two versions (involving either independent random walks or branching processes), that can be seen as

Minimal and non-minimal standard models: Universality of radiative corrections

International Nuclear Information System (INIS)

Passarino, G.

1991-01-01

The possibility of describing electroweak processes by means of models with a non-minimal Higgs sector is analyzed. The renormalization procedure which leads to a set of fitting equations for the bare parameters of the lagrangian is first reviewed for the minimal standard model. A solution of the fitting equations is obtained, which correctly includes large higher-order corrections. Predictions for physical observables, notably the W boson mass and the Z O partial widths, are discussed in detail. Finally the extension to non-minimal models is described under the assumption that new physics will appear only inside the vector boson self-energies and the concept of universality of radiative corrections is introduced, showing that to a large extent they are insensitive to the details of the enlarged Higgs sector. Consequences for the bounds on the top quark mass are also discussed. (orig.)

Potential pollution prevention and waste minimization for Department of Energy operations

International Nuclear Information System (INIS)

Griffin, J.; Ischay, C.; Kennicott, M.; Pemberton, S.; Tull, D.

1995-10-01

With the tightening of budgets and limited resources, it is important to ensure operations are carried out in a cost-effective and productive manner. Implementing an effective Pollution Prevention strategy can help to reduce the costs of waste management and prevent harmful releases to the environment. This document provides an estimate of the Department of Energy's waste reduction potential from the implementation of Pollution Prevention opportunities. A team of Waste Minimization and Pollution Prevention professionals was formed to collect the data and make the estimates. The report includes a list of specific reduction opportunities for various waste generating operations and waste types. A generic set of recommendations to achieve these reduction opportunities is also provided as well as a general discussion of the approach and assumptions made for each waste generating operation

Non-minimal derivative coupling scalar field and bulk viscous dark energy

Energy Technology Data Exchange (ETDEWEB)

Mostaghel, Behrang [Shahid Beheshti University, Department of Physics, Tehran (Iran, Islamic Republic of); Moshafi, Hossein [Institute for Advanced Studies in Basic Sciences, Department of Physics, Zanjan (Iran, Islamic Republic of); Movahed, S.M.S. [Shahid Beheshti University, Department of Physics, Tehran (Iran, Islamic Republic of); Institute for Research in Fundamental Sciences (IPM), School of Physics, Tehran (Iran, Islamic Republic of)

2017-08-15

Inspired by thermodynamical dissipative phenomena, we consider bulk viscosity for dark fluid in a spatially flat two-component Universe. Our viscous dark energy model represents phantom-crossing which avoids big-rip singularity. We propose a non-minimal derivative coupling scalar field with zero potential leading to accelerated expansion of the Universe in the framework of bulk viscous dark energy model. In this approach, the coupling constant, κ, is related to viscosity coefficient, γ, and the present dark energy density, Ω{sub DE}{sup 0}. This coupling is bounded as κ element of [-1/9H{sub 0}{sup 2}(1 - Ω{sub DE}{sup 0}), 0]. We implement recent observational data sets including a joint light-curve analysis (JLA) for SNIa, gamma ray bursts (GRBs) for most luminous astrophysical objects at high redshifts, baryon acoustic oscillations (BAO) from different surveys, Hubble parameter from HST project, Planck CMB power spectrum and lensing to constrain model free parameters. The joint analysis of JLA + GRBs + BAO + HST shows that Ω{sub DE}{sup 0} = 0.696 ± 0.010, γ = 0.1404 ± 0.0014 and H{sub 0} = 68.1 ± 1.3. Planck TT observation provides γ = 0.32{sup +0.31}{sub -0.26} in the 68% confidence limit for the viscosity coefficient. The cosmographic distance ratio indicates that current observed data prefer to increase bulk viscosity. The competition between phantom and quintessence behavior of the viscous dark energy model can accommodate cosmological old objects reported as a sign of age crisis in the ΛCDM model. Finally, tension in the Hubble parameter is alleviated in this model. (orig.)

Is spontaneous breaking of R-parity feasible in minimal low-energy supergravity

International Nuclear Information System (INIS)

Gato, B.; Leon, J.; Perez-Mercader, J.; Quiros, M.

1985-01-01

Spontaneous violation of lepton number without breaking Lorentz invariance can, in principle, be incorporated in models with softly broken supersymmetry. We study the situation for minimal low-energy supergravity models coming from a GUT (hence not having hierarchy destabilizing light singlets) and where the SU(2)xU(1) breaking is radiative. It is found that for this type of model, R-parity breaking requires either too heavy a top quark for a realistic superpartner spectrum or too light a superpartner spectrum for a realistic top quark, making the spontaneous violation of lepton number in the third generation incompatible with present experimental data. We do not discard the possibility of having it in a fourth, heavier, generation. (orig.)

Application of the non-extensive statistical approach to high energy particle collisions

Science.gov (United States)

Bíró, Gábor; Barnaföldi, Gergely Gábor; Biró, Tamás Sándor; Ürmössy, Károly

2017-06-01

In high-energy collisions the number of created particles is far less than the thermodynamic limit, especially in small colliding systems (e.g. proton-proton). Therefore final-state effects and fluctuations in the one-particle energy distribution are appreciable. As a consequence the characterization of identified hadron spectra with the Boltzmann - Gibbs thermodynamical approach is insuffcient [1]. Instead particle spectra measured in high-energy collisions can be described very well with Tsallis -Pareto distributions, derived from non-extensive thermodynamics [2, 3]. Using the Tsallis q-entropy formula, a generalization of the Boltzmann - Gibbs entropy, we interpret the microscopic physics by analysing the Tsallis q and T parameters. In this paper we give a quick overview on these parameters, analyzing identified hadron spectra from recent years in a wide center-of-mass energy range. We demonstrate that the fitted Tsallis-parameters show dependency on the center-of-mass energy and particle species. Our findings are described well by a QCD inspired evolution ansatz. Based on this comprehensive study, apart from the evolution, both mesonic and barionic components found to be non-extensive (q > 1), beside the mass ordered hierarchy observed in parameter T.

Thermodynamic, energy efficiency, and power density analysis of reverse electrodialysis power generation with natural salinity gradients

NARCIS (Netherlands)

Yip, N.Y.; Vermaas, D.A.; Nijmeijer, K.; Elimelech, M.

2014-01-01

Reverse electrodialysis (RED) can harness the Gibbs free energy of mixing when fresh river water flows into the sea for sustainable power generation. In this study, we carry out a thermodynamic and energy efficiency analysis of RED power generation, and assess the membrane power density. First, we

Continuous solid-state phase transitions in energy storage materials with orientational disorder – Computational and experimental approach

International Nuclear Information System (INIS)

Singh, Harpreet; Talekar, Anjali; Chien, Wen-Ming; Shi, Renhai; Chandra, Dhanesh; Mishra, Amrita; Tirumala, Muralidhar; Nelson, Daryl J.

2015-01-01

We report on TES (thermal energy storage) in new CT (continuous phase transitions) in multicomponent tetrahederally configured (orientationally disordered) crystals of NPG-neopentylglycol-C 5 H 12 O 2 , PG-pentaglycerine-C 5 H 12 O 3 , and PE-pentaerythritol-C 5 H 12 O 4 . This discovery is applicable in thermal energy storage in many systems which do not require conventional isothermal first-order phase transition energy storage. The above compounds exhibit polymorphs of orientationally disordered phases in which O–H…O bond rotation around the C–C bond stores significant amount of energy; for example, in PE 41.26 kJ/mol are absorbed isothermally during solid–solid transitions. In this paper we show, anisothermal continuous phase transitions (CT), due to compositional changes with changes in temperature, associated with a measurable amount of energy, not reported earlier. The correlation of phase stability regions in pseudo-binaries, calculated from ternary NPG–PG–PE phase diagrams, is validated by experimental ternary DSC (differential scanning calorimetry) and in-situ x-ray diffraction data. We established equations for determining the CT in a temperature range, and their respective enthalpies of transitions for any composition of the ternaries. Thermodynamic calculations of the Gibbs energies of the solution phases are modeled as substitutional solid solutions, in which the excess Gibbs energies are expressed by the Redlich–Kister–Muggianu polynomial. There is excellent agreement between the experimental and CALPHAD calculated data. - Highlights: • Continuous phase transition (CT) thermal energy storage in organic ternary system. • Anisothermal temperature ramping leads to CT transitions as per lever rule. • Orientationally disordered phases store energy in O–H…O bond rotation/oscillation. • Validated calculated data with measured thermodynamic properties in ternary system. • Used CALPHAD methodology to calculate Gibbs energies of

Effect of self-interaction on the phase diagram of a Gibbs-like measure derived by a reversible Probabilistic Cellular Automata

International Nuclear Information System (INIS)

Cirillo, Emilio N.M.; Louis, Pierre-Yves; Ruszel, Wioletta M.; Spitoni, Cristian

2014-01-01

Cellular Automata are discrete-time dynamical systems on a spatially extended discrete space which provide paradigmatic examples of nonlinear phenomena. Their stochastic generalizations, i.e., Probabilistic Cellular Automata (PCA), are discrete time Markov chains on lattice with finite single-cell states whose distinguishing feature is the parallel character of the updating rule. We study the ground states of the Hamiltonian and the low-temperature phase diagram of the related Gibbs measure naturally associated with a class of reversible PCA, called the cross PCA. In such a model the updating rule of a cell depends indeed only on the status of the five cells forming a cross centered at the original cell itself. In particular, it depends on the value of the center spin (self-interaction). The goal of the paper is that of investigating the role played by the self-interaction parameter in connection with the ground states of the Hamiltonian and the low-temperature phase diagram of the Gibbs measure associated with this particular PCA

A Localization-Free Interference and Energy Holes Minimization Routing for Underwater Wireless Sensor Networks.

Science.gov (United States)

Khan, Anwar; Ahmedy, Ismail; Anisi, Mohammad Hossein; Javaid, Nadeem; Ali, Ihsan; Khan, Nawsher; Alsaqer, Mohammed; Mahmood, Hasan

2018-01-09

Interference and energy holes formation in underwater wireless sensor networks (UWSNs) threaten the reliable delivery of data packets from a source to a destination. Interference also causes inefficient utilization of the limited battery power of the sensor nodes in that more power is consumed in the retransmission of the lost packets. Energy holes are dead nodes close to the surface of water, and their early death interrupts data delivery even when the network has live nodes. This paper proposes a localization-free interference and energy holes minimization (LF-IEHM) routing protocol for UWSNs. The proposed algorithm overcomes interference during data packet forwarding by defining a unique packet holding time for every sensor node. The energy holes formation is mitigated by a variable transmission range of the sensor nodes. As compared to the conventional routing protocols, the proposed protocol does not require the localization information of the sensor nodes, which is cumbersome and difficult to obtain, as nodes change their positions with water currents. Simulation results show superior performance of the proposed scheme in terms of packets received at the final destination and end-to-end delay.

A Localization-Free Interference and Energy Holes Minimization Routing for Underwater Wireless Sensor Networks

Directory of Open Access Journals (Sweden)

Anwar Khan

2018-01-01

Full Text Available Interference and energy holes formation in underwater wireless sensor networks (UWSNs threaten the reliable delivery of data packets from a source to a destination. Interference also causes inefficient utilization of the limited battery power of the sensor nodes in that more power is consumed in the retransmission of the lost packets. Energy holes are dead nodes close to the surface of water, and their early death interrupts data delivery even when the network has live nodes. This paper proposes a localization-free interference and energy holes minimization (LF-IEHM routing protocol for UWSNs. The proposed algorithm overcomes interference during data packet forwarding by defining a unique packet holding time for every sensor node. The energy holes formation is mitigated by a variable transmission range of the sensor nodes. As compared to the conventional routing protocols, the proposed protocol does not require the localization information of the sensor nodes, which is cumbersome and difficult to obtain, as nodes change their positions with water currents. Simulation results show superior performance of the proposed scheme in terms of packets received at the final destination and end-to-end delay.

Thermodynamic and energy efficiency analysis of power generation from natural salinity gradients by pressure retarded osmosis.

Science.gov (United States)

Yip, Ngai Yin; Elimelech, Menachem

2012-05-01

The Gibbs free energy of mixing dissipated when fresh river water flows into the sea can be harnessed for sustainable power generation. Pressure retarded osmosis (PRO) is one of the methods proposed to generate power from natural salinity gradients. In this study, we carry out a thermodynamic and energy efficiency analysis of PRO work extraction. First, we present a reversible thermodynamic model for PRO and verify that the theoretical maximum extractable work in a reversible PRO process is identical to the Gibbs free energy of mixing. Work extraction in an irreversible constant-pressure PRO process is then examined. We derive an expression for the maximum extractable work in a constant-pressure PRO process and show that it is less than the ideal work (i.e., Gibbs free energy of mixing) due to inefficiencies intrinsic to the process. These inherent inefficiencies are attributed to (i) frictional losses required to overcome hydraulic resistance and drive water permeation and (ii) unutilized energy due to the discontinuation of water permeation when the osmotic pressure difference becomes equal to the applied hydraulic pressure. The highest extractable work in constant-pressure PRO with a seawater draw solution and river water feed solution is 0.75 kWh/m(3) while the free energy of mixing is 0.81 kWh/m(3)-a thermodynamic extraction efficiency of 91.1%. Our analysis further reveals that the operational objective to achieve high power density in a practical PRO process is inconsistent with the goal of maximum energy extraction. This study demonstrates thermodynamic and energetic approaches for PRO and offers insights on actual energy accessible for utilization in PRO power generation through salinity gradients. © 2012 American Chemical Society

Landauer's principle and the conservation of information

International Nuclear Information System (INIS)

Daffertshofer, A.; Plastino, A.R.

2005-01-01

Erasure of information requires the dissipation of a minimal amount of energy as being formulated in Landauer's principle. This profound concept in information processing has recently been derived by use of basic dynamical principles of statistical mechanics. We present an alternative derivation of Landauer's principle based on dynamical principles and certain properties of the Shannon-Gibbs-Boltzmann entropy, in particular (sub-)additivity

Thermochemical modeling of nuclear fuel and the effects of oxygen potential buffers

Energy Technology Data Exchange (ETDEWEB)

Loukusa, Henri, E-mail: henri.loukusa@vtt.fi; Ikonen, Timo; Valtavirta, Ville; Tulkki, Ville

2016-12-01

The elemental and chemical composition of nuclear fuel pellets are key factors influencing the material properties of the pellets. The oxidation state of the fuel is one of the most important chemical properties influencing the material properties of the fuel, and it can only be determined with the knowledge of the chemical composition. A measure of the oxidation state is the oxygen chemical potential of the fuel. It can be buffered by redox pairs, such as the well-known Mo/MoO{sub 2} pair. In this work, the elemental composition of the fuel is obtained from a burnup calculation and the temperature and pressure calculated with a fuel performance code. An estimate of the oxygen potential of fuel is calculated with Gibbs energy minimization. The results are compared against experimental data from the literature. The significance of the UMoO{sub 6} compound and its buffering effect on the oxygen potential is emphasized. - Highlights: • A Gibbs energy minimization routine has been developed for nuclear fuel modeling. • The initial stoichiometry affects the development of the oxygen potential of fuel. • UMoO{sub 6} is found to buffer the oxygen potential of nuclear fuel.

A course on large deviations with an introduction to Gibbs measures

CERN Document Server

Rassoul-Agha, Firas

2015-01-01

This is an introductory course on the methods of computing asymptotics of probabilities of rare events: the theory of large deviations. The book combines large deviation theory with basic statistical mechanics, namely Gibbs measures with their variational characterization and the phase transition of the Ising model, in a text intended for a one semester or quarter course. The book begins with a straightforward approach to the key ideas and results of large deviation theory in the context of independent identically distributed random variables. This includes Cramér's theorem, relative entropy, Sanov's theorem, process level large deviations, convex duality, and change of measure arguments. Dependence is introduced through the interactions potentials of equilibrium statistical mechanics. The phase transition of the Ising model is proved in two different ways: first in the classical way with the Peierls argument, Dobrushin's uniqueness condition, and correlation inequalities and then a second time through the ...

Robust identification of transcriptional regulatory networks using a Gibbs sampler on outlier sum statistic.

Science.gov (United States)

Gu, Jinghua; Xuan, Jianhua; Riggins, Rebecca B; Chen, Li; Wang, Yue; Clarke, Robert

2012-08-01

Identification of transcriptional regulatory networks (TRNs) is of significant importance in computational biology for cancer research, providing a critical building block to unravel disease pathways. However, existing methods for TRN identification suffer from the inclusion of excessive 'noise' in microarray data and false-positives in binding data, especially when applied to human tumor-derived cell line studies. More robust methods that can counteract the imperfection of data sources are therefore needed for reliable identification of TRNs in this context. In this article, we propose to establish a link between the quality of one target gene to represent its regulator and the uncertainty of its expression to represent other target genes. Specifically, an outlier sum statistic was used to measure the aggregated evidence for regulation events between target genes and their corresponding transcription factors. A Gibbs sampling method was then developed to estimate the marginal distribution of the outlier sum statistic, hence, to uncover underlying regulatory relationships. To evaluate the effectiveness of our proposed method, we compared its performance with that of an existing sampling-based method using both simulation data and yeast cell cycle data. The experimental results show that our method consistently outperforms the competing method in different settings of signal-to-noise ratio and network topology, indicating its robustness for biological applications. Finally, we applied our method to breast cancer cell line data and demonstrated its ability to extract biologically meaningful regulatory modules related to estrogen signaling and action in breast cancer. The Gibbs sampler MATLAB package is freely available at http://www.cbil.ece.vt.edu/software.htm. xuan@vt.edu Supplementary data are available at Bioinformatics online.

Gibbs Measures of Nonlinear Schrödinger Equations as Limits of Many-Body Quantum States in Dimensions {d ≤slant 3}

Science.gov (United States)

Fröhlich, Jürg; Knowles, Antti; Schlein, Benjamin; Sohinger, Vedran

2017-12-01

We prove that Gibbs measures of nonlinear Schrödinger equations arise as high-temperature limits of thermal states in many-body quantum mechanics. Our results hold for defocusing interactions in dimensions {d =1,2,3}. The many-body quantum thermal states that we consider are the grand canonical ensemble for d = 1 and an appropriate modification of the grand canonical ensemble for {d =2,3}. In dimensions d = 2, 3, the Gibbs measures are supported on singular distributions, and a renormalization of the chemical potential is necessary. On the many-body quantum side, the need for renormalization is manifested by a rapid growth of the number of particles. We relate the original many-body quantum problem to a renormalized version obtained by solving a counterterm problem. Our proof is based on ideas from field theory, using a perturbative expansion in the interaction, organized by using a diagrammatic representation, and on Borel resummation of the resulting series.

Unused energy sources inducing minimal pollution

Energy Technology Data Exchange (ETDEWEB)

Voss, A [Inst. fur Reaktorentwicklung, Kernforschungsanlage Julich GmbH, German Federal Republic

1974-01-01

The contribution of hydroelectricity to the growing worldwide energy demand is not expected to exceed 6%. As the largest amount of hydroelectric potential is located in developing nations, it will find its greatest development outside the currently industrialized sphere. The potential of 60 GW ascribed to tidal and geothermal energy is a negligible quantity. Solar energy represents an essentially inexhaustible source, but technological problems will preclude any major contribution from it during this century. The environmental problems caused by these 'new' energy sources are different from those engendered by fossil and nuclear power plants, but they are not negligible. It is irresponsible and misleading to describe them as pollution-free.

Magnetomechanical characterization and unified energy model for the quasistatic behavior of ferromagnetic shape memory Ni–Mn–Ga

International Nuclear Information System (INIS)

Sarawate, Neelesh N; Dapino, Marcelo J

2010-01-01

This paper presents an overview of the characterization and modeling of single crystal ferromagnetic shape memory Ni–Mn–Ga. A continuum thermodynamics model is presented which describes the magnetomechanical characterization of single crystal Ni–Mn–Ga for the following behavior: (i) sensing effect; (ii) actuation effect; (iii) blocked force (stress generation). The thermodynamic potentials, namely the magnetic Gibbs energy and the Gibbs energy, are obtained from the Helmholtz energy in order to arrive at the set of required independent and dependent variables; the potentials include magnetic energy consisting of Zeeman, magnetostatic and anisotropy components, and mechanical energy consisting of elastic and twinning components. Mechanical dissipation and the microstructure of Ni–Mn–Ga are incorporated in the continuum model through the internal state variables volume fraction, domain fraction, and magnetization rotation angle. The constitutive response of the material is obtained by restricting the process through the second law of thermodynamics. The model requires only seven parameters identified from two simple experiments. Several interesting characteristics of Ni–Mn–Ga are examined in concert with the magnetomechanical characterization

Are electrostatic potentials between regions of different chemical composition measurable? The Gibbs-Guggenheim Principle reconsidered, extended and its consequences revisited.

Science.gov (United States)

Pethica, Brian A

2007-12-21

As indicated by Gibbs and made explicit by Guggenheim, the electrical potential difference between two regions of different chemical composition cannot be measured. The Gibbs-Guggenheim Principle restricts the use of classical electrostatics in electrochemical theories as thermodynamically unsound with some few approximate exceptions, notably for dilute electrolyte solutions and concomitant low potentials where the linear limit for the exponential of the relevant Boltzmann distribution applies. The Principle invalidates the widespread use of forms of the Poisson-Boltzmann equation which do not include the non-electrostatic components of the chemical potentials of the ions. From a thermodynamic analysis of the parallel plate electrical condenser, employing only measurable electrical quantities and taking into account the chemical potentials of the components of the dielectric and their adsorption at the surfaces of the condenser plates, an experimental procedure to provide exceptions to the Principle has been proposed. This procedure is now reconsidered and rejected. No other related experimental procedures circumvent the Principle. Widely-used theoretical descriptions of electrolyte solutions, charged surfaces and colloid dispersions which neglect the Principle are briefly discussed. MD methods avoid the limitations of the Poisson-Bolzmann equation. Theoretical models which include the non-electrostatic components of the inter-ion and ion-surface interactions in solutions and colloid systems assume the additivity of dispersion and electrostatic forces. An experimental procedure to test this assumption is identified from the thermodynamics of condensers at microscopic plate separations. The available experimental data from Kelvin probe studies are preliminary, but tend against additivity. A corollary to the Gibbs-Guggenheim Principle is enunciated, and the Principle is restated that for any charged species, neither the difference in electrostatic potential nor the

Molecular equilibrium with condensation

International Nuclear Information System (INIS)

Sharp, C.M.; Huebner, W.F.

1990-01-01

Minimization of the Gibbs energy of formation for species of chemical elements and compounds in their gas and condensed phases determines their relative abundances in a mixture in chemical equilibrium. The procedure is more general and more powerful than previous abundance determinations in multiphase astrophysical mixtures. Some results for astrophysical equations of state are presented, and the effects of condensation on opacity are briefly indicated. 18 refs

Crystal Engineering on Industrial Diaryl Pigments Using Lattice Energy Minimizations and X-ray Powder Diffraction

International Nuclear Information System (INIS)

Schmidt, M.; Dinnebier, R.; Kalkhof, H.

2007-01-01

Diaryl azo pigments play an important role as yellow pigments for printing inks, with an annual pigment production of more than 50,000 t. The crystal structures of Pigment Yellow 12 (PY12), Pigment Yellow 13 (PY13), Pigment Yellow 14 (PY14), and Pigment Yellow 83 (PY83) were determined from X-ray powder data using lattice energy minimizations and subsequent Rietveld refinements. Details of the lattice energy minimization procedure and of the development of a torsion potential for the biphenyl fragment are given. The Rietveld refinements were carried out using rigid bodies, or constraints. It was also possible to refine all atomic positions individually without any constraint or restraint, even for PY12 having 44 independent non-hydrogen atoms per asymmetric unit. For PY14 (23 independent non-hydrogen atoms), additionally all atomic isotropic temperature factors could be refined individually. PY12 crystallized in a herringbone arrangement with twisted biaryl fragments. PY13 and PY14 formed a layer structure of planar molecules. PY83 showed a herringbone structure with planar molecules. According to quantum mechanical calculations, the twisting of the biaryl fragment results in a lower color strength of the pigments, whereas changes in the substitution pattern have almost no influence on the color strength of a single molecule. Hence, the experimentally observed lower color strength of PY12 in comparison with that of PY13 and PY83 can be explained as a pure packing effect. Further lattice energy calculations explained that the four investigated pigments crystallize in three different structures because these structures are the energetically most favorable ones for each compound. For example, for PY13, PY14, or PY83, a PY12-analogous crystal structure would lead to considerably poorer lattice energies and lower densities. In contrast, lattice energy calculations revealed that PY12 could adopt a PY13-type structure with only slightly poorer energy. This structure was

Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids

Science.gov (United States)

Toher, Cormac; Oses, Corey; Plata, Jose J.; Hicks, David; Rose, Frisco; Levy, Ohad; de Jong, Maarten; Asta, Mark; Fornari, Marco; Buongiorno Nardelli, Marco; Curtarolo, Stefano

2017-06-01

Thorough characterization of the thermomechanical properties of materials requires difficult and time-consuming experiments. This severely limits the availability of data and is one of the main obstacles for the development of effective accelerated materials design strategies. The rapid screening of new potential materials requires highly integrated, sophisticated, and robust computational approaches. We tackled the challenge by developing an automated, integrated workflow with robust error-correction within the AFLOW framework which combines the newly developed "Automatic Elasticity Library" with the previously implemented GIBBS method. The first extracts the mechanical properties from automatic self-consistent stress-strain calculations, while the latter employs those mechanical properties to evaluate the thermodynamics within the Debye model. This new thermoelastic workflow is benchmarked against a set of 74 experimentally characterized systems to pinpoint a robust computational methodology for the evaluation of bulk and shear moduli, Poisson ratios, Debye temperatures, Grüneisen parameters, and thermal conductivities of a wide variety of materials. The effect of different choices of equations of state and exchange-correlation functionals is examined and the optimum combination of properties for the Leibfried-Schlömann prediction of thermal conductivity is identified, leading to improved agreement with experimental results than the GIBBS-only approach. The framework has been applied to the AFLOW.org data repositories to compute the thermoelastic properties of over 3500 unique materials. The results are now available online by using an expanded version of the REST-API described in the Appendix.

Annual Waste Minimization Summary Report

International Nuclear Information System (INIS)

Haworth, D.M.

2011-01-01

This report summarizes the waste minimization efforts undertaken by National Security TechnoIogies, LLC, for the U. S. Department of Energy, National Nuclear Security Administration Nevada Site Office (NNSA/NSO), during calendar year 2010. The NNSA/NSO Pollution Prevention Program establishes a process to reduce the volume and toxicity of waste generated by NNSA/NSO activities and ensures that proposed methods of treatment, storage, and/or disposal of waste minimize potential threats to human health and the environment.

Demonstration and resolution of the Gibbs paradox of the first kind

International Nuclear Information System (INIS)

Peters, Hjalmar

2014-01-01

The Gibbs paradox of the first kind (GP1) refers to the false increase in entropy which, in statistical mechanics, is calculated from the process of combining two gas systems S1 and S2 consisting of distinguishable particles. Presented in a somewhat modified form, the GP1 manifests as a contradiction to the second law of thermodynamics. Contrary to popular belief, this contradiction affects not only classical but also quantum statistical mechanics. This paper resolves the GP1 by considering two effects. (i) The uncertainty about which particles are located in S1 and which in S2 contributes to the entropies of S1 and S2. (ii) S1 and S2 are correlated by the fact that if a certain particle is located in one system, it cannot be located in the other. As a consequence, the entropy of the total system consisting of S1 and S2 is not the sum of the entropies of S1 and S2. (paper)

Minimizing the Levelized Cost of Energy in Single-Phase Photovoltaic Systems with an Absolute Active Power Control

DEFF Research Database (Denmark)

Yang, Yongheng; Koutroulis, Eftichios; Sangwongwanich, Ariya

2015-01-01

. An increase of the inverter lifetime and a reduction of the energy yield can alter the cost of energy, demanding an optimization of the power limitation. Therefore, aiming at minimizing the Levelized Cost of Energy (LCOE), the power limit is optimized for the AAPC strategy in this paper. The optimization...... control strategy, the Absolute Active Power Control (AAPC) can effectively solve the overloading issues by limiting the maximum possible PV power to a certain level (i.e., the power limitation), and also benefit the inverter reliability. However, its feasibility is challenged by the energy loss......, compared to the conventional PV inverter operating only in the maximum power point tracking mode. In the presented case study, the minimum of LCOE is achieved for the system when the power limit is optimized to a certain level of the designed maximum feed-in power (i.e., 3 kW). In addition, the proposed...

Optimal allocation and sizing of PV/Wind/Split-diesel/Battery hybrid energy system for minimizing life cycle cost, carbon emission and dump energy of remote residential building

International Nuclear Information System (INIS)

Ogunjuyigbe, A.S.O.; Ayodele, T.R.; Akinola, O.A.

2016-01-01

Highlights: • Genetic Algorithm is used for tri-objective design of hybrid energy system. • The objective is minimizing the Life Cycle Cost, CO_2 emissions and dump energy. • Small split diesel generators are used in place of big single diesel generator. • The split diesel generators are aggregable based on certain set of rules. • The proposed algorithm achieves the set objectives (LCC, CO_2 emission and dump). - Abstract: In this paper, a Genetic Algorithm (GA) is utilized to implement a tri-objective design of a grid independent PV/Wind/Split-diesel/Battery hybrid energy system for a typical residential building with the objective of minimizing the Life Cycle Cost (LCC), CO_2 emissions and dump energy. To achieve some of these objectives, small split Diesel generators are used in place of single big Diesel generator and are aggregable based on certain set of rules depending on available renewable energy resources and state of charge of the battery. The algorithm was utilized to study five scenarios (PV/Battery, Wind/Battery, Single big Diesel generator, aggregable 3-split Diesel generators, PV/Wind/Split-diesel/Battery) for a typical load profile of a residential house using typical wind and solar radiation data. The results obtained revealed that the PV/Wind/Split-diesel/Battery is the most attractive scenario (optimal) having LCC of $11,273, COE of 0.13 ($/kW h), net dump energy of 3 MW h, and net CO_2 emission of 13,273 kg. It offers 46%, 28%, 82% and 94% reduction in LCC, COE, CO_2 emission and dump energy respectively when compared to a single big Diesel generator scenario.

Quantum scattering in one-dimensional systems satisfying the minimal length uncertainty relation

Energy Technology Data Exchange (ETDEWEB)

Bernardo, Reginald Christian S., E-mail: rcbernardo@nip.upd.edu.ph; Esguerra, Jose Perico H., E-mail: jesguerra@nip.upd.edu.ph

2016-12-15

In quantum gravity theories, when the scattering energy is comparable to the Planck energy the Heisenberg uncertainty principle breaks down and is replaced by the minimal length uncertainty relation. In this paper, the consequences of the minimal length uncertainty relation on one-dimensional quantum scattering are studied using an approach involving a recently proposed second-order differential equation. An exact analytical expression for the tunneling probability through a locally-periodic rectangular potential barrier system is obtained. Results show that the existence of a non-zero minimal length uncertainty tends to shift the resonant tunneling energies to the positive direction. Scattering through a locally-periodic potential composed of double-rectangular potential barriers shows that the first band of resonant tunneling energies widens for minimal length cases when the double-rectangular potential barrier is symmetric but narrows down when the double-rectangular potential barrier is asymmetric. A numerical solution which exploits the use of Wronskians is used to calculate the transmission probabilities through the Pöschl–Teller well, Gaussian barrier, and double-Gaussian barrier. Results show that the probability of passage through the Pöschl–Teller well and Gaussian barrier is smaller in the minimal length cases compared to the non-minimal length case. For the double-Gaussian barrier, the probability of passage for energies that are more positive than the resonant tunneling energy is larger in the minimal length cases compared to the non-minimal length case. The approach is exact and applicable to many types of scattering potential.

The osmotic second virial coefficient and the Gibbs-McMillan-Mayer framework

DEFF Research Database (Denmark)

Mollerup, J.M.; Breil, Martin Peter

2009-01-01

The osmotic second virial coefficient is a key parameter in light scattering, protein crystallisation. self-interaction chromatography, and osmometry. The interpretation of the osmotic second virial coefficient depends on the set of independent variables. This commonly includes the independent...... variables associated with the Kirkwood-Buff, the McMillan-Mayer, and the Lewis-Randall solution theories. In this paper we analyse the osmotic second virial coefficient using a Gibbs-McMillan-Mayer framework which is similar to the McMillan-Mayer framework with the exception that pressure rather than volume...... is an independent variable. A Taylor expansion is applied to the osmotic pressure of a solution where one of the solutes is a small molecule, a salt for instance, that equilibrates between the two phases. Other solutes are retained. Solvents are small molecules that equilibrate between the two phases...

Use of Binary Partition Tree and energy minimization for object-based classification of urban land cover

Science.gov (United States)

Li, Mengmeng; Bijker, Wietske; Stein, Alfred

2015-04-01

Two main challenges are faced when classifying urban land cover from very high resolution satellite images: obtaining an optimal image segmentation and distinguishing buildings from other man-made objects. For optimal segmentation, this work proposes a hierarchical representation of an image by means of a Binary Partition Tree (BPT) and an unsupervised evaluation of image segmentations by energy minimization. For building extraction, we apply fuzzy sets to create a fuzzy landscape of shadows which in turn involves a two-step procedure. The first step is a preliminarily image classification at a fine segmentation level to generate vegetation and shadow information. The second step models the directional relationship between building and shadow objects to extract building information at the optimal segmentation level. We conducted the experiments on two datasets of Pléiades images from Wuhan City, China. To demonstrate its performance, the proposed classification is compared at the optimal segmentation level with Maximum Likelihood Classification and Support Vector Machine classification. The results show that the proposed classification produced the highest overall accuracies and kappa coefficients, and the smallest over-classification and under-classification geometric errors. We conclude first that integrating BPT with energy minimization offers an effective means for image segmentation. Second, we conclude that the directional relationship between building and shadow objects represented by a fuzzy landscape is important for building extraction.

About the choice of Gibbs' potential for modelling of FCC ↔ HCP transformation in FeMnSi-based shape memory alloys

Science.gov (United States)

Evard, Margarita E.; Volkov, Aleksandr E.; Belyaev, Fedor S.; Ignatova, Anna D.

2018-05-01

The choice of Gibbs' potential for microstructural modeling of FCC ↔ HCP martensitic transformation in FeMn-based shape memory alloys is discussed. Threefold symmetry of the HCP phase is taken into account on specifying internal variables characterizing volume fractions of martensite variants. Constraints imposed on model constants by thermodynamic equilibrium conditions are formulated.

Principle of minimal work fluctuations.

Science.gov (United States)

Xiao, Gaoyang; Gong, Jiangbin

2015-08-01

Understanding and manipulating work fluctuations in microscale and nanoscale systems are of both fundamental and practical interest. For example, in considering the Jarzynski equality 〈e-βW〉=e-βΔF, a change in the fluctuations of e-βW may impact how rapidly the statistical average of e-βW converges towards the theoretical value e-βΔF, where W is the work, β is the inverse temperature, and ΔF is the free energy difference between two equilibrium states. Motivated by our previous study aiming at the suppression of work fluctuations, here we obtain a principle of minimal work fluctuations. In brief, adiabatic processes as treated in quantum and classical adiabatic theorems yield the minimal fluctuations in e-βW. In the quantum domain, if a system initially prepared at thermal equilibrium is subjected to a work protocol but isolated from a bath during the time evolution, then a quantum adiabatic process without energy level crossing (or an assisted adiabatic process reaching the same final states as in a conventional adiabatic process) yields the minimal fluctuations in e-βW, where W is the quantum work defined by two energy measurements at the beginning and at the end of the process. In the classical domain where the classical work protocol is realizable by an adiabatic process, then the classical adiabatic process also yields the minimal fluctuations in e-βW. Numerical experiments based on a Landau-Zener process confirm our theory in the quantum domain, and our theory in the classical domain explains our previous numerical findings regarding the suppression of classical work fluctuations [G. Y. Xiao and J. B. Gong, Phys. Rev. E 90, 052132 (2014)].

Thermodynamic analysis of (Ni, Fe)3Al formation by mechanical alloying

International Nuclear Information System (INIS)

Adabavazeh, Z.; Karimzadeh, F.; Enayati, M.H.

2012-01-01

Highlights: ► (Ni, Fe) 3 Al intermetallic compound was synthesized by mechanical alloying. ► We use a thermodynamic analysis to predict the more stable phase. ► We calculate the Gibbs free-energy changes by using extended Miedema model. ► The results of MA compared with thermodynamic analysis and showed a good agreement with it. - Abstract: (Ni, Fe) 3 Al intermetallic compound was synthesized by mechanical alloying (MA) of Ni, Fe and Al elemental powder mixtures of composition Ni 50 Fe 25 Al 25 . Phase transformation and microstructure characteristics of the alloy powders were investigated by X-ray diffraction (XRD). The results show that mechanical alloying resulted in a Ni (Al, Fe) solid solution. By continued milling, this structure transformed to the disordered (Ni, Fe) 3 Al intermetallic compound. A thermodynamic model developed on the basis of extended theory of Miedema is used to calculate the Gibbs free-energy changes. Final product of MA is a phase having minimal Gibbs free energy compared with other competing phases in Ni–Fe–Al system. However in Ni–Fe–Al system, the most stable phase at all compositions is intermetallic compound (not amorphous phase or solid solution). The results of MA were compared with thermodynamic analysis and revealed the leading role of thermodynamic on the formation of MA product prediction.

MINIMIZE ENERGY AND COSTS REQUIREMENT OF WEEDING AND FERTILIZING PROCESS FOR FIBER CROPS IN SMALL FARMS

Directory of Open Access Journals (Sweden)

Tarek FOUDA

2015-06-01

Full Text Available The experimental work was carried out through agricultural summer season of 2014 at the experimental farm of Gemmiza Research Station, Gharbiya governorate to minimize energy and costs in weeding and fertilizing processes for fiber crops (Kenaf and Roselle in small farms. The manufactured multipurpose unit performance was studied as a function of change in machine forward speed (2.2, 2.8, 3.4 and 4 Km/h fertilizing rates (30,45 and 60 Kg.N.fed-1,and constant soil moisture content was 20%(d.b in average. Performance of the manufactured machine was evaluated in terms of fuel consumption, power and energy requirements, effective field capacity, theoretical field capacity, field efficiency, and operational costs as a machine measurements .The experiment results reveled that the manufactured machine decreased energy and increased effective field capacity and efficiency under the following conditions: -machine forward speed 2.2Kmlh. -moisture content average 20%.

Non-minimally coupled quintessence dark energy model with a cubic galileon term: a dynamical system analysis

Science.gov (United States)

Bhattacharya, Somnath; Mukherjee, Pradip; Roy, Amit Singha; Saha, Anirban

2018-03-01

We consider a scalar field which is generally non-minimally coupled to gravity and has a characteristic cubic Galilean-like term and a generic self-interaction, as a candidate of a Dark Energy model. The system is dynamically analyzed and novel fixed points with perturbative stability are demonstrated. Evolution of the system is numerically studied near a novel fixed point which owes its existence to the Galileon character of the model. It turns out that demanding the stability of this novel fixed point puts a strong restriction on the allowed non-minimal coupling and the choice of the self-interaction. The evolution of the equation of state parameter is studied, which shows that our model predicts an accelerated universe throughout and the phantom limit is only approached closely but never crossed. Our result thus extends the findings of Coley, Dynamical systems and cosmology. Kluwer Academic Publishers, Boston (2013) for more general NMC than linear and quadratic couplings.

Computed phase equilibria for burnable neutron absorbing materials for advanced pressurized heavy water reactors

Energy Technology Data Exchange (ETDEWEB)

Corcoran, E.C. [Department of Chemistry and Chemical Engineering, Royal Military College of Canada, P.O. Box 17000, St. Forces, Kingston, Ont., K7K 7B4 (Canada)], E-mail: emily.corcoran@rmc.ca; Lewis, B.J.; Thompson, W.T. [Department of Chemistry and Chemical Engineering, Royal Military College of Canada, P.O. Box 17000, St. Forces, Kingston, Ont., K7K 7B4 (Canada); Hood, J. [Atomic Energy of Canada Ltd., Sheridan Park, 2251 Speakman Drive, Mississauga, Ont., L5K 1B2 (Canada); Akbari, F.; He, Z. [Atomic Energy of Canada Ltd., Chalk River Laboratories, Chalk River, Ont., K0J 1J0 (Canada); Reid, P. [Atomic Energy of Canada Ltd., Sheridan Park, 2251 Speakman Drive, Mississauga, Ont., L5K 1B2 (Canada)

2009-03-31

Burnable neutron absorbing materials are expected to be an integral part of the new fuel design for the Advanced CANDU [CANDU is as a registered trademark of Atomic Energy of Canada Limited.] Reactor. The neutron absorbing material is composed of gadolinia and dysprosia dissolved in an inert cubic-fluorite yttria-stabilized zirconia matrix. A thermodynamic model based on Gibbs energy minimization has been created to provide estimated phase equilibria as a function of composition and temperature. This work includes some supporting experimental studies involving X-ray diffraction.

A Short Essay on the Uses of Free Energy

OpenAIRE

Koutandos, Spyridon

2013-01-01

In this article we examine cases of more classical and less classical nature compared to results found by quantum mechanics and attribute a form of Free Energy discontinuity for each case within a boundary layer. The concept of a boundary layer is broadened as to include areas of first or second variations of the Gibbs free energy. It is constructive to think not only of implosions like boundary layers but also of explosion like ones. Situations such as boiling and the passage of electric cur...

User's manual of BISHOP. A Bi-Phase, Sodium-Hydrogen-Oxygen system, chemical equilibrium calculation program

International Nuclear Information System (INIS)

Okano, Yasushi; Yamaguchi, Akira

2001-07-01

In an event of sodium leakage in liquid metal fast breeder reactors, liquid sodium flows out of piping, and droplet combustion might occur under a certain environmental condition. The combustion heat and reaction products should be evaluated in the sodium fire analysis codes for investigating the influence of the sodium leak age and fire incident. In order to analyze the reaction heat and products, the multi-phase chemical equilibrium calculation program for a sodium, oxygen and hydrogen system has been developed. The developed numerical program is named BISHOP, which denotes 'Bi-Phase, Sodium-Hydrogen-Oxygen, Chemical Equilibrium Calculation Program'. The Gibbs free energy minimization method is used because of the following advantages. Chemical species are easily added and changed. A variety of thermodynamic states, such as isothermal and isentropic changes, can be dealt with in addition to constant temperature and pressure processes. In applying the free energy minimization method to solve the multi-phase sodium reaction system, three new numerical calculation techniques are developed. One is theoretical simplification of phase description in equation system, the other is to extend the Gibbs free energy minimization method to a multi-phase system, and the last is to establish the efficient search for the minimum value. The reaction heat and products at the equilibrium state can be evaluated from the initial conditions, such as temperature, pressure and reactants, using BISHOP. This report describes the thermochemical basis of chemical equilibrium calculations, the system of equations, simplification models, and the procedure to prepare input data and usage of BISHOP. (author)

Radio frequency energy for non-invasive and minimally invasive skin tightening.

Science.gov (United States)

Mulholland, R Stephen

2011-07-01

This article reviews the non-invasive and minimally invasive options for skin tightening, focusing on peer-reviewed articles and presentations and those technologies with the most proven or promising RF non-excisional skin-tightening results for excisional surgeons. RF has been the mainstay of non-invasive skin tightening and has emerged as the "cutting edge" technology in the minimally invasive skin-tightening field. Because these RF skin-tightening technologies are capital equipment purchases with a significant cost associated, this article also discusses some business issues and models that have proven to work in the plastic surgeon's office for non-invasive and minimally invasive skin-tightening technologies. Copyright © 2011 Elsevier Inc. All rights reserved.

National Institutes of Health: Mixed waste minimization and treatment

Energy Technology Data Exchange (ETDEWEB)

NONE

1995-08-01

The Appalachian States Low-Level Radioactive Waste Commission requested the US Department of Energy`s National Low-Level Waste Management Program (NLLWMP) to assist the biomedical community in becoming more knowledgeable about its mixed waste streams, to help minimize the mixed waste stream generated by the biomedical community, and to identify applicable treatment technologies for these mixed waste streams. As the first step in the waste minimization process, liquid low-level radioactive mixed waste (LLMW) streams generated at the National Institutes of Health (NIH) were characterized and combined into similar process categories. This report identifies possible waste minimization and treatment approaches for the LLMW generated by the biomedical community identified in DOE/LLW-208. In development of the report, on site meetings were conducted with NIH personnel responsible for generating each category of waste identified as lacking disposal options. Based on the meetings and general waste minimization guidelines, potential waste minimization options were identified.

Thermodynamic chemical energy transfer mechanisms of non-equilibrium, quasi-equilibrium, and equilibrium chemical reactions

International Nuclear Information System (INIS)

Roh, Heui-Seol

2015-01-01

Chemical energy transfer mechanisms at finite temperature are explored by a chemical energy transfer theory which is capable of investigating various chemical mechanisms of non-equilibrium, quasi-equilibrium, and equilibrium. Gibbs energy fluxes are obtained as a function of chemical potential, time, and displacement. Diffusion, convection, internal convection, and internal equilibrium chemical energy fluxes are demonstrated. The theory reveals that there are chemical energy flux gaps and broken discrete symmetries at the activation chemical potential, time, and displacement. The statistical, thermodynamic theory is the unification of diffusion and internal convection chemical reactions which reduces to the non-equilibrium generalization beyond the quasi-equilibrium theories of migration and diffusion processes. The relationship between kinetic theories of chemical and electrochemical reactions is also explored. The theory is applied to explore non-equilibrium chemical reactions as an illustration. Three variable separation constants indicate particle number constants and play key roles in describing the distinct chemical reaction mechanisms. The kinetics of chemical energy transfer accounts for the four control mechanisms of chemical reactions such as activation, concentration, transition, and film chemical reactions. - Highlights: • Chemical energy transfer theory is proposed for non-, quasi-, and equilibrium. • Gibbs energy fluxes are expressed by chemical potential, time, and displacement. • Relationship between chemical and electrochemical reactions is discussed. • Theory is applied to explore nonequilibrium energy transfer in chemical reactions. • Kinetics of non-equilibrium chemical reactions shows the four control mechanisms

Gravitino problem in minimal supergravity inflation

Energy Technology Data Exchange (ETDEWEB)

Hasegawa, Fuminori [Institute for Cosmic Ray Research, The University of Tokyo, Kashiwa, Chiba 277-8582 (Japan); Mukaida, Kyohei [Kavli IPMU (WPI), UTIAS, The University of Tokyo, Kashiwa, Chiba 277-8583 (Japan); Nakayama, Kazunori [Department of Physics, Faculty of Science, The University of Tokyo, Bunkyo-ku, Tokyo 133-0033 (Japan); Terada, Takahiro, E-mail: terada@kias.re.kr [School of Physics, Korea Institute for Advanced Study (KIAS), Seoul 02455 (Korea, Republic of); Yamada, Yusuke [Stanford Institute for Theoretical Physics and Department of Physics, Stanford University, Stanford, CA 94305 (United States)

2017-04-10

We study non-thermal gravitino production in the minimal supergravity inflation. In this minimal model utilizing orthogonal nilpotent superfields, the particle spectrum includes only graviton, gravitino, inflaton, and goldstino. We find that a substantial fraction of the cosmic energy density can be transferred to the longitudinal gravitino due to non-trivial change of its sound speed. This implies either a breakdown of the effective theory after inflation or a serious gravitino problem.

Gravitino problem in minimal supergravity inflation

Directory of Open Access Journals (Sweden)

Fuminori Hasegawa

2017-04-01

Full Text Available We study non-thermal gravitino production in the minimal supergravity inflation. In this minimal model utilizing orthogonal nilpotent superfields, the particle spectrum includes only graviton, gravitino, inflaton, and goldstino. We find that a substantial fraction of the cosmic energy density can be transferred to the longitudinal gravitino due to non-trivial change of its sound speed. This implies either a breakdown of the effective theory after inflation or a serious gravitino problem.

Minimal Walking Technicolor

DEFF Research Database (Denmark)

Foadi, Roshan; Frandsen, Mads Toudal; A. Ryttov, T.

2007-01-01

Different theoretical and phenomenological aspects of the Minimal and Nonminimal Walking Technicolor theories have recently been studied. The goal here is to make the models ready for collider phenomenology. We do this by constructing the low energy effective theory containing scalars......, pseudoscalars, vector mesons and other fields predicted by the minimal walking theory. We construct their self-interactions and interactions with standard model fields. Using the Weinberg sum rules, opportunely modified to take into account the walking behavior of the underlying gauge theory, we find...... interesting relations for the spin-one spectrum. We derive the electroweak parameters using the newly constructed effective theory and compare the results with the underlying gauge theory. Our analysis is sufficiently general such that the resulting model can be used to represent a generic walking technicolor...

Teaching elementary thermodynamics and energy conversion: Opinions

International Nuclear Information System (INIS)

Gaggioli, Richard A.

2010-01-01

This presentation deals with innovation in teaching and understanding of thermodynamic principles. Key features of the approach being advocated are: (a) postulation of the existence of entropy, (b) explicitly associating energy transfers with other transports, (c) stating the 2nd Law in terms of Gibbs' available-energy, (d) systematic use of software such as EES. The paper outlines and elaborates upon an introductory course. Major headings in the course are: basic concepts: properties, additive properties and balances, primitive properties, energy, 1st Law. entropy, elementary academic applications of balances, available-energy, second law, exergy, thermostatic property relations, EES. Applications to processes, fluid flow, Heat transfer, thermochemical. Applications to devices, single-process, compound-process, systems (consisting of devices and processes functioning together).

Subspace Correction Methods for Total Variation and $\\ell_1$-Minimization

KAUST Repository

Fornasier, Massimo

2009-01-01

This paper is concerned with the numerical minimization of energy functionals in Hilbert spaces involving convex constraints coinciding with a seminorm for a subspace. The optimization is realized by alternating minimizations of the functional on a sequence of orthogonal subspaces. On each subspace an iterative proximity-map algorithm is implemented via oblique thresholding, which is the main new tool introduced in this work. We provide convergence conditions for the algorithm in order to compute minimizers of the target energy. Analogous results are derived for a parallel variant of the algorithm. Applications are presented in domain decomposition methods for degenerate elliptic PDEs arising in total variation minimization and in accelerated sparse recovery algorithms based on 1-minimization. We include numerical examples which show e.cient solutions to classical problems in signal and image processing. © 2009 Society for Industrial and Applied Physics.

Energy consumption during simulated minimal access surgery with and without using an armrest.

Science.gov (United States)

Jafri, Mansoor; Brown, Stuart; Arnold, Graham; Abboud, Rami; Wang, Weijie

2013-03-01

Minimal access surgery (MAS) can be a lengthy procedure when compared to open surgery and therefore surgeon fatigue becomes an important issue and surgeons may expose themselves to chronic injuries and making errors. There have been few studies on this topic and they have used only questionnaires and electromyography rather than direct measurement of energy expenditure (EE). The aim of this study was to investigate whether the use of an armrest could reduce the EE of surgeons during MAS. Sixteen surgeons performed simulated MAS with and without using an armrest. They were required to perform the time-consuming task of using scissors to cut a rubber glove through its top layer in a triangular fashion with the help of a laparoscopic camera. Energy consumptions were measured using the Oxycon Mobile system during all the procedures. Error rate and duration time for simulated surgery were recorded. After performing the simulated surgery, subjects scored how comfortable they felt using the armrest. It was found that O(2) uptake (VO(2)) was 5 % less when surgeons used the armrest. The error rate when performing the procedure with the armrest was 35 % compared with 42.29 % without the armrest. Additionally, comfort levels with the armrest were higher than without the armrest. 75 % of surgeons indicated a preference for using the armrest during the simulated surgery. The armrest provides support for surgeons and cuts energy consumption during simulated MAS.

The Relationship of Dynamical Heterogeneity to the Adam-Gibbs and Random First-Order Transition Theories of Glass Formation

OpenAIRE

Starr, Francis W.; Douglas, Jack F.; Sastry, Srikanth

2013-01-01

We carefully examine common measures of dynamical heterogeneity for a model polymer melt and test how these scales compare with those hypothesized by the Adam and Gibbs (AG) and random first-order transition (RFOT) theories of relaxation in glass-forming liquids. To this end, we first analyze clusters of highly mobile particles, the string-like collective motion of these mobile particles, and clusters of relative low mobility. We show that the time scale of the high-mobility clusters and stri...

Utilization of acetone-butanol-ethanol-water mixture obtained from biomass fermentation as renewable feedstock for hydrogen production via steam reforming: Thermodynamic and energy analyses.

Science.gov (United States)

Kumar, Brajesh; Kumar, Shashi; Sinha, Shishir; Kumar, Surendra

2018-08-01

A thermodynamic equilibrium analysis on steam reforming process to utilize acetone-butanol-ethanol-water mixture obtained from biomass fermentation as biorenewable fuel has been performed to produce clean energy carrier H 2 via non-stoichiometric approach namely Gibbs free energy minimization method. The effect of process variables such as temperature (573-1473 K), pressure (1-10 atm), and steam/fuel molar feed ratio (F ABE  = 5.5-12) have been investigated on equilibrium compositions of products, H 2 , CO, CO 2 , CH 4 and solid carbon. The best suitable conditions for maximization of desired product H 2 , suppression of CH 4 , and inhibition of solid carbon are 973 K, 1 atm, steam/fuel molar feed ratio = 12. Under these conditions, the maximum molar production of hydrogen is 8.35 with negligible formation of carbon and methane. Furthermore, the energy requirement per mol of H 2 (48.96 kJ), thermal efficiency (69.13%), exergy efficiency (55.09%), exergy destruction (85.36 kJ/mol), and generated entropy (0.29 kJ/mol.K) have been achieved at same operating conditions. Copyright © 2018 Elsevier Ltd. All rights reserved.

Thermodynamics of metabolic pathways for penicillin production: Analysis of thermodynamic feasibility and free energy changes during fed-batch cultivation

DEFF Research Database (Denmark)

Pissarra, P.D.; Nielsen, Jens Bredal

1997-01-01

This paper describes the thermodynamic analysis of pathways related to penicillin production in Penicillium chrysogenum. First a thermodynamic feasibility analysis is performed of the L-lysine pathway of which one of the precursors for penicillin biosynthesis (alpha-aminoadipic acid......) is an intermediate. It is found that the L-lysine pathway in P. chrysogenum is thermodynamically feasible and that the calculated standard Gibbs free energy values of the two enzymes controlling the pathway flux indicate that they operate far from equilibrium. It is therefore proposed that the regulation of alpha......-aminoadipate reductase by lysine is important to maintain a high concentration of alpha-aminoadipate in order to direct the carbon flux to penicillin production. Secondly the changes in Gibbs free energy in the penicillin biosynthetic pathway during fed-batch cultivation were studied. The analysis showed that all...

Derrida's Generalized Random Energy models; 4, Continuous state branching and coalescents

CERN Document Server

Bovier, A

2003-01-01

In this paper we conclude our analysis of Derrida's Generalized Random Energy Models (GREM) by identifying the thermodynamic limit with a one-parameter family of probability measures related to a continuous state branching process introduced by Neveu. Using a construction introduced by Bertoin and Le Gall in terms of a coherent family of subordinators related to Neveu's branching process, we show how the Gibbs geometry of the limiting Gibbs measure is given in terms of the genealogy of this process via a deterministic time-change. This construction is fully universal in that all different models (characterized by the covariance of the underlying Gaussian process) differ only through that time change, which in turn is expressed in terms of Parisi's overlap distribution. The proof uses strongly the Ghirlanda-Guerra identities that impose the structure of Neveu's process as the only possible asymptotic random mechanism.

Maximizing cellulosic ethanol potentials by minimizing wastewater generation and energy consumption: Competing with corn ethanol.

Science.gov (United States)

Liu, Gang; Bao, Jie

2017-12-01

Energy consumption and wastewater generation in cellulosic ethanol production are among the determinant factors on overall cost and technology penetration into fuel ethanol industry. This study analyzed the energy consumption and wastewater generation by the new biorefining process technology, dry acid pretreatment and biodetoxification (DryPB), as well as by the current mainstream technologies. DryPB minimizes the steam consumption to 8.63GJ and wastewater generation to 7.71tons in the core steps of biorefining process for production of one metric ton of ethanol, close to 7.83GJ and 8.33tons in corn ethanol production, respectively. The relatively higher electricity consumption is compensated by large electricity surplus from lignin residue combustion. The minimum ethanol selling price (MESP) by DryPB is below $2/gal and falls into the range of corn ethanol production cost. The work indicates that the technical and economical gap between cellulosic ethanol and corn ethanol has been almost filled up. Copyright © 2017 Elsevier Ltd. All rights reserved.

Crystallization of glass-forming liquids: Specific surface energy

International Nuclear Information System (INIS)

Schmelzer, Jürn W. P.; Abyzov, Alexander S.

2016-01-01

A generalization of the Stefan-Skapski-Turnbull relation for the melt-crystal specific interfacial energy is developed in terms of the generalized Gibbs approach extending its standard formulation to thermodynamic non-equilibrium states. With respect to crystal nucleation, this relation is required in order to determine the parameters of the critical crystal clusters being a prerequisite for the computation of the work of critical cluster formation. As one of its consequences, a relation for the dependence of the specific surface energy of critical clusters on temperature and pressure is derived applicable for small and moderate deviations from liquid-crystal macroscopic equilibrium states. Employing the Stefan-Skapski-Turnbull relation, general expressions for the size and the work of formation of critical crystal clusters are formulated. The resulting expressions are much more complex as compared to the respective relations obtained via the classical Gibbs theory. Latter relations are retained as limiting cases of these more general expressions for moderate undercoolings. By this reason, the formulated, here, general relations for the specification of the critical cluster size and the work of critical cluster formation give a key for an appropriate interpretation of a variety of crystallization phenomena occurring at large undercoolings which cannot be understood in terms of the Gibbs’ classical treatment.

Evaluation of the suitability of free-energy minimization using nearest-neighbor energy parameters for RNA secondary structure prediction

Directory of Open Access Journals (Sweden)

Cobaugh Christian W

2004-08-01

Full Text Available Abstract Background A detailed understanding of an RNA's correct secondary and tertiary structure is crucial to understanding its function and mechanism in the cell. Free energy minimization with energy parameters based on the nearest-neighbor model and comparative analysis are the primary methods for predicting an RNA's secondary structure from its sequence. Version 3.1 of Mfold has been available since 1999. This version contains an expanded sequence dependence of energy parameters and the ability to incorporate coaxial stacking into free energy calculations. We test Mfold 3.1 by performing the largest and most phylogenetically diverse comparison of rRNA and tRNA structures predicted by comparative analysis and Mfold, and we use the results of our tests on 16S and 23S rRNA sequences to assess the improvement between Mfold 2.3 and Mfold 3.1. Results The average prediction accuracy for a 16S or 23S rRNA sequence with Mfold 3.1 is 41%, while the prediction accuracies for the majority of 16S and 23S rRNA structures tested are between 20% and 60%, with some having less than 20% prediction accuracy. The average prediction accuracy was 71% for 5S rRNA and 69% for tRNA. The majority of the 5S rRNA and tRNA sequences have prediction accuracies greater than 60%. The prediction accuracy of 16S rRNA base-pairs decreases exponentially as the number of nucleotides intervening between the 5' and 3' halves of the base-pair increases. Conclusion Our analysis indicates that the current set of nearest-neighbor energy parameters in conjunction with the Mfold folding algorithm are unable to consistently and reliably predict an RNA's correct secondary structure. For 16S or 23S rRNA structure prediction, Mfold 3.1 offers little improvement over Mfold 2.3. However, the nearest-neighbor energy parameters do work well for shorter RNA sequences such as tRNA or 5S rRNA, or for larger rRNAs when the contact distance between the base-pairs is less than 100 nucleotides.

Developpement de techniques numeriques pour l'estimation, la modelisation et la prediction de proprietes thermodynamiques et structurales de systems metalliques a fort ordonnancement chimique

Science.gov (United States)

Harvey, Jean-Philippe

In this work, the possibility to calculate and evaluate with a high degree of precision the Gibbs energy of complex multiphase equilibria for which chemical ordering is explicitly and simultaneously considered in the thermodynamic description of solid (short range order and long range order) and liquid (short range order) metallic phases is studied. The cluster site approximation (CSA) and the cluster variation method (CVM) are implemented in a new minimization technique of the Gibbs energy of multicomponent and multiphase systems to describe the thermodynamic behaviour of metallic solid solutions showing strong chemical ordering. The modified quasichemical model in the pair approximation (MQMPA) is also implemented in the new minimization algorithm presented in this work to describe the thermodynamic behaviour of metallic liquid solutions. The constrained minimization technique implemented in this work consists of a sequential quadratic programming technique based on an exact Newton’s method (i.e. the use of exact second derivatives in the determination of the Hessian of the objective function) combined to a line search method to identify a direction of sufficient decrease of the merit function. The implementation of a new algorithm to perform the constrained minimization of the Gibbs energy is justified by the difficulty to identify, in specific cases, the correct multiphase assemblage of a system where the thermodynamic behaviour of the equilibrium phases is described by one of the previously quoted models using the FactSage software (ex.: solid_CSA+liquid_MQMPA; solid1_CSA+solid2_CSA). After a rigorous validation of the constrained Gibbs energy minimization algorithm using several assessed binary and ternary systems found in the literature, the CVM and the CSA models used to describe the energetic behaviour of metallic solid solutions present in systems with key industrial applications such as the Cu-Zr and the Al-Zr systems are parameterized using fully

Energy Resources Consumption Minimization in Housing Construction

Directory of Open Access Journals (Sweden)

Balastov Alexey

2017-01-01

Full Text Available The article deals with the energy savings analysis during operation of buildings, provides the heat balance of residential premises, considers options for energy-efficient solutions for hot water supply systems in buildings. As technical facilities that allow the use of secondary heat sources and solar energy, there are also considered the systems with heat recovery of “gray” wastewater, heat pumps, solar collectors and photoelectric converters.

Inflationary models with non-minimally derivative coupling

International Nuclear Information System (INIS)

Yang, Nan; Fei, Qin; Gong, Yungui; Gao, Qing

2016-01-01

We derive the general formulae for the scalar and tensor spectral tilts to the second order for the inflationary models with non-minimally derivative coupling without taking the high friction limit. The non-minimally kinetic coupling to Einstein tensor brings the energy scale in the inflationary models down to be sub-Planckian. In the high friction limit, the Lyth bound is modified with an extra suppression factor, so that the field excursion of the inflaton is sub-Planckian. The inflationary models with non-minimally derivative coupling are more consistent with observations in the high friction limit. In particular, with the help of the non-minimally derivative coupling, the quartic power law potential is consistent with the observational constraint at 95% CL. (paper)

Development of a group contribution method for estimating free energy of peptides in a dodecane-water system via molecular dynamic simulations.

Science.gov (United States)

Mora Osorio, Camilo Andrés; González Barrios, Andrés Fernando

2016-12-07

Calculation of the Gibbs free energy changes of biological molecules at the oil-water interface is commonly performed with Molecular Dynamics simulations (MD). It is a process that could be performed repeatedly in order to find some molecules of high stability in this medium. Here, an alternative method of calculation has been proposed: a group contribution method (GCM) for peptides based on MD of the twenty classic amino acids to obtain free energy change during the insertion of any peptide chain in water-dodecane interfaces. Multiple MD of the twenty classic amino acids located at the interface of rectangular simulation boxes with a dodecane-water medium were performed. A GCM to calculate the free energy of entire peptides is then proposed. The method uses the summation of the Gibbs free energy of each amino acid adjusted in function of its presence or absence in the chain as well as its hydrophobic characteristics. Validation of the equation was performed with twenty-one peptides all simulated using MD in dodecane-water rectangular boxes in previous work, obtaining an average relative error of 16%.

Commercial radioactive waste minimization program development guidance

International Nuclear Information System (INIS)

Fischer, D.K.

1991-01-01

This document is one of two prepared by the EG ampersand G Idaho, Inc., Waste Management Technical Support Program Group, National Low-Level Waste Management Program Unit. One of several Department of Energy responsibilities stated in the Amendments Act of 1985 is to provide technical assistance to compact regions Host States, and nonmember States (to the extent provided in appropriations acts) in establishing waste minimization program plans. Technical assistance includes, among other things, the development of technical guidelines for volume reduction options. Pursuant to this defined responsibility, the Department of Energy (through EG ampersand G Idaho, Inc.) has prepared this report, which includes guidance on defining a program, State/compact commission participation, and waste minimization program plans

Transformation of general binary MRF minimization to the first-order case.

Science.gov (United States)

Ishikawa, Hiroshi

2011-06-01

We introduce a transformation of general higher-order Markov random field with binary labels into a first-order one that has the same minima as the original. Moreover, we formalize a framework for approximately minimizing higher-order multi-label MRF energies that combines the new reduction with the fusion-move and QPBO algorithms. While many computer vision problems today are formulated as energy minimization problems, they have mostly been limited to using first-order energies, which consist of unary and pairwise clique potentials, with a few exceptions that consider triples. This is because of the lack of efficient algorithms to optimize energies with higher-order interactions. Our algorithm challenges this restriction that limits the representational power of the models so that higher-order energies can be used to capture the rich statistics of natural scenes. We also show that some minimization methods can be considered special cases of the present framework, as well as comparing the new method experimentally with other such techniques.

The non-minimal heterotic pure spinor string in a curved background

Energy Technology Data Exchange (ETDEWEB)

Chandia, Osvaldo [Facultad de Artes Liberales and Facultad de Ingeniería y Ciencias, Universidad Adolfo Ibáñez,Diagonal Las Torres 2640, Peñalolén, Santiago (Chile)

2014-03-21

We study the non-minimal pure spinor string in a curved background. We find that the minimal BRST invariance implies the existence of a non-trivial stress-energy tensor for the minimal and non-minimal variables in the heterotic curved background. We find constraint equations for the b ghost. We construct the b ghost as a solution of these constraints.

On the temperature dependence of the Adam-Gibbs equation around the crossover region in the glass transition

Science.gov (United States)

Duque, Michel; Andraca, Adriana; Goldstein, Patricia; del Castillo, Luis Felipe

2018-04-01

The Adam-Gibbs equation has been used for more than five decades, and still a question remains unanswered on the temperature dependence of the chemical potential it includes. Nowadays, it is a well-known fact that in fragile glass formers, actually the behavior of the system depends on the temperature region it is being studied. Transport coefficients change due to the appearance of heterogeneity in the liquid as it is supercooled. Using the different forms for the logarithmic shift factor and the form of the configurational entropy, we evaluate this temperature dependence and present a discussion on our results.

Minimizing water consumption when producing hydropower

Science.gov (United States)

Leon, A. S.

2015-12-01

In 2007, hydropower accounted for only 16% of the world electricity production, with other renewable sources totaling 3%. Thus, it is not surprising that when alternatives are evaluated for new energy developments, there is strong impulse for fossil fuel or nuclear energy as opposed to renewable sources. However, as hydropower schemes are often part of a multipurpose water resources development project, they can often help to finance other components of the project. In addition, hydropower systems and their associated dams and reservoirs provide human well-being benefits, such as flood control and irrigation, and societal benefits such as increased recreational activities and improved navigation. Furthermore, hydropower due to its associated reservoir storage, can provide flexibility and reliability for energy production in integrated energy systems. The storage capability of hydropower systems act as a regulating mechanism by which other intermittent and variable renewable energy sources (wind, wave, solar) can play a larger role in providing electricity of commercial quality. Minimizing water consumption for producing hydropower is critical given that overuse of water for energy production may result in a shortage of water for other purposes such as irrigation, navigation or fish passage. This paper presents a dimensional analysis for finding optimal flow discharge and optimal penstock diameter when designing impulse and reaction water turbines for hydropower systems. The objective of this analysis is to provide general insights for minimizing water consumption when producing hydropower. This analysis is based on the geometric and hydraulic characteristics of the penstock, the total hydraulic head and the desired power production. As part of this analysis, various dimensionless relationships between power production, flow discharge and head losses were derived. These relationships were used to withdraw general insights on determining optimal flow discharge and

Subspace Correction Methods for Total Variation and $\\ell_1$-Minimization

KAUST Repository

Fornasier, Massimo; Schö nlieb, Carola-Bibiane

2009-01-01

This paper is concerned with the numerical minimization of energy functionals in Hilbert spaces involving convex constraints coinciding with a seminorm for a subspace. The optimization is realized by alternating minimizations of the functional on a

Thermodynamic modeling of the stacking fault energy of austenitic steels

International Nuclear Information System (INIS)

Curtze, S.; Kuokkala, V.-T.; Oikari, A.; Talonen, J.; Haenninen, H.

2011-01-01

The stacking fault energies (SFE) of 10 austenitic steels were determined in the temperature range 50 ≤ T ≤ 600 K by thermodynamic modeling of the Fe-Cr-Ni-Mn-Al-Si-Cu-C-N system using a modified Olson and Cohen modeling approach (Olson GB, Cohen M. Metall Trans 1976;7A:1897 ). The applied model accounts for each element's contribution to the Gibbs energy, the first-order excess free energies, magnetic contributions and the effect of interstitial nitrogen. Experimental SFE values from X-ray diffraction measurements were used for comparison. The effect of SFE on deformation mechanisms was also studied by electron backscatter diffraction.

Coal consumption minimizing by increasing thermal energy efficiency at ROMAG-PROD Heavy Water Plant

International Nuclear Information System (INIS)

Preda, Marius Cristian

2006-01-01

ROMAG-PROD Heavy Water Plant is a large thermal energy consumer using almost all the steam output from ROMAG-TERMO Power Plant - the steam cost weight in the total heavy water price is about 40%. The steam consumption minimizing by modernization of isotopic exchange facilities and engineering development in ROMAG-PROD Heavy Water Plant results in an corresponding decrease of coal amount burned at ROMAG-TERMO boilers. This decrease could be achieved mainly by the followings ways: - Facility wrappings integrity; - High performance heat exchangers; - Refurbished heat insulations; - Modified condenser-collecting pipeline routes; - High performance steam traps; - Heat electric wire. When coal is burned in Power Plant burners to obtain thermal energy, toxic emissions results in flue gases, such as: - CO 2 and NO x with impact on climate warming; - SO 2 which results in ozone layer thinning effect and in acid rain falls. From the value of steam output per burned coal: 1 GCal steam = 1.41 tone steam = 0.86 thermal MW = 1.1911 tones burned coal (lignite), it is obvious that by decreasing the thermal energy consumption provided for ROMAG PROD, a coal amount decrease is estimated at about 45 t/h, or about 394,200 t/year coal, which means about 10% of the current coal consumption at ROMAG-TERMO PP. At the same time, by reducing the burned coal amount, an yearly decrease in emissions into air to about 400,000 tones CO 2 is expected

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

OpenAIRE

Esina, Zoya; Miroshnikov, Aleksandr; Korchuganova, Margarita

2014-01-01

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

Strategic planning for minimizing CO2 emissions using LP model based on forecasted energy demand by PSO Algorithm and ANN

Energy Technology Data Exchange (ETDEWEB)

Yousefi, M.; Omid, M.; Rafiee, Sh. [Department of Agricultural Machinery Engineering, University of Tehran, Karaj (Iran, Islamic Republic of); Ghaderi, S. F. [Department of Industrial Engineering, University of Tehran, Tehran (Iran, Islamic Republic of)

2013-07-01

Iran's primary energy consumption (PEC) was modeled as a linear function of five socioeconomic and meteorological explanatory variables using particle swarm optimization (PSO) and artificial neural networks (ANNs) techniques. Results revealed that ANN outperforms PSO model to predict test data. However, PSO technique is simple and provided us with a closed form expression to forecast PEC. Energy demand was forecasted by PSO and ANN using represented scenario. Finally, adapting about 10% renewable energy revealed that based on the developed linear programming (LP) model under minimum CO2 emissions, Iran will emit about 2520 million metric tons CO2 in 2025. The LP model indicated that maximum possible development of hydropower, geothermal and wind energy resources will satisfy the aim of minimization of CO2 emissions. Therefore, the main strategic policy in order to reduce CO2 emissions would be exploitation of these resources.

Cost-Effective Method for Free-Energy Minimization in Complex Systems with Elaborated Ab Initio Potentials.

Science.gov (United States)

Bistafa, Carlos; Kitamura, Yukichi; Martins-Costa, Marilia T C; Nagaoka, Masataka; Ruiz-López, Manuel F

2018-05-22

We describe a method to locate stationary points in the free-energy hypersurface of complex molecular systems using high-level correlated ab initio potentials. In this work, we assume a combined QM/MM description of the system although generalization to full ab initio potentials or other theoretical schemes is straightforward. The free-energy gradient (FEG) is obtained as the mean force acting on relevant nuclei using a dual level strategy. First, a statistical simulation is carried out using an appropriate, low-level quantum mechanical force-field. Free-energy perturbation (FEP) theory is then used to obtain the free-energy derivatives for the target, high-level quantum mechanical force-field. We show that this composite FEG-FEP approach is able to reproduce the results of a standard free-energy minimization procedure with high accuracy, while simultaneously allowing for a drastic reduction of both computational and wall-clock time. The method has been applied to study the structure of the water molecule in liquid water at the QCISD/aug-cc-pVTZ level of theory, using the sampling from QM/MM molecular dynamics simulations at the B3LYP/6-311+G(d,p) level. The obtained values for the geometrical parameters and for the dipole moment of the water molecule are within the experimental error, and they also display an excellent agreement when compared to other theoretical estimations. The developed methodology represents therefore an important step toward the accurate determination of the mechanism, kinetics, and thermodynamic properties of processes in solution, in enzymes, and in other disordered chemical systems using state-of-the-art ab initio potentials.

Scan Order in Gibbs Sampling: Models in Which it Matters and Bounds on How Much.

Science.gov (United States)

He, Bryan; De Sa, Christopher; Mitliagkas, Ioannis; Ré, Christopher

2016-01-01

Gibbs sampling is a Markov Chain Monte Carlo sampling technique that iteratively samples variables from their conditional distributions. There are two common scan orders for the variables: random scan and systematic scan. Due to the benefits of locality in hardware, systematic scan is commonly used, even though most statistical guarantees are only for random scan. While it has been conjectured that the mixing times of random scan and systematic scan do not differ by more than a logarithmic factor, we show by counterexample that this is not the case, and we prove that that the mixing times do not differ by more than a polynomial factor under mild conditions. To prove these relative bounds, we introduce a method of augmenting the state space to study systematic scan using conductance.

The minimally tuned minimal supersymmetric standard model

International Nuclear Information System (INIS)

Essig, Rouven; Fortin, Jean-Francois

2008-01-01

The regions in the Minimal Supersymmetric Standard Model with the minimal amount of fine-tuning of electroweak symmetry breaking are presented for general messenger scale. No a priori relations among the soft supersymmetry breaking parameters are assumed and fine-tuning is minimized with respect to all the important parameters which affect electroweak symmetry breaking. The superpartner spectra in the minimally tuned region of parameter space are quite distinctive with large stop mixing at the low scale and negative squark soft masses at the high scale. The minimal amount of tuning increases enormously for a Higgs mass beyond roughly 120 GeV

Strategic planning for minimizing CO2 emissions using LP model based on forecasted energy demand by PSO Algorithm and ANN

Energy Technology Data Exchange (ETDEWEB)

Yousefi, M.; Omid, M.; Rafiee, Sh. [Department of Agricultural Machinery Engineering, University of Tehran, Karaj (Iran, Islamic Republic of); Ghaderi, S.F. [Department of Industrial Engineering, University of Tehran, Tehran (Iran, Islamic Republic of)

2013-07-01

Iran's primary energy consumption (PEC) was modeled as a linear function of five socioeconomic and meteorological explanatory variables using particle swarm optimization (PSO) and artificial neural networks (ANNs) techniques. Results revealed that ANN outperforms PSO model to predict test data. However, PSO technique is simple and provided us with a closed form expression to forecast PEC. Energy demand was forecasted by PSO and ANN using represented scenario. Finally, adapting about 10% renewable energy revealed that based on the developed linear programming (LP) model under minimum CO2 emissions, Iran will emit about 2520 million metric tons CO2 in 2025. The LP model indicated that maximum possible development of hydropower, geothermal and wind energy resources will satisfy the aim of minimization of CO2 emissions. Therefore, the main strategic policy in order to reduce CO2 emissions would be exploitation of these resources.

Evolved Minimal Frustration in Multifunctional Biomolecules.

Science.gov (United States)

Röder, Konstantin; Wales, David J

2018-05-25

Protein folding is often viewed in terms of a funnelled potential or free energy landscape. A variety of experiments now indicate the existence of multifunnel landscapes, associated with multifunctional biomolecules. Here, we present evidence that these systems have evolved to exhibit the minimal number of funnels required to fulfil their cellular functions, suggesting an extension to the principle of minimum frustration. We find that minimal disruptive mutations result in additional funnels, and the associated structural ensembles become more diverse. The same trends are observed in an atomic cluster. These observations suggest guidelines for rational design of engineered multifunctional biomolecules.

Computation of thermodynamic equilibrium in systems under stress

Science.gov (United States)

Vrijmoed, Johannes C.; Podladchikov, Yuri Y.

2016-04-01

Metamorphic reactions may be partly controlled by the local stress distribution as suggested by observations of phase assemblages around garnet inclusions related to an amphibolite shear zone in granulite of the Bergen Arcs in Norway. A particular example presented in fig. 14 of Mukai et al. [1] is discussed here. A garnet crystal embedded in a plagioclase matrix is replaced on the left side by a high pressure intergrowth of kyanite and quartz and on the right side by chlorite-amphibole. This texture apparently represents disequilibrium. In this case, the minerals adapt to the low pressure ambient conditions only where fluids were present. Alternatively, here we compute that this particular low pressure and high pressure assemblage around a stressed rigid inclusion such as garnet can coexist in equilibrium. To do the computations we developed the Thermolab software package. The core of the software package consists of Matlab functions that generate Gibbs energy of minerals and melts from the Holland and Powell database [2] and aqueous species from the SUPCRT92 database [3]. Most up to date solid solutions are included in a general formulation. The user provides a Matlab script to do the desired calculations using the core functions. Gibbs energy of all minerals, solutions and species are benchmarked versus THERMOCALC, PerpleX [4] and SUPCRT92 and are reproduced within round off computer error. Multi-component phase diagrams have been calculated using Gibbs minimization to benchmark with THERMOCALC and Perple_X. The Matlab script to compute equilibrium in a stressed system needs only two modifications of the standard phase diagram script. Firstly, Gibbs energy of phases considered in the calculation is generated for multiple values of thermodynamic pressure. Secondly, for the Gibbs minimization the proportion of the system at each particular thermodynamic pressure needs to be constrained. The user decides which part of the stress tensor is input as thermodynamic

Grain-boundary free energy in an assembly of elastic disks.

Science.gov (United States)

Lusk, Mark T; Beale, Paul D

2004-02-01

Grain-boundary free energy is estimated as a function of misoriention for symmetric tilt boundaries in an assembly of nearly hard disks. Fluctuating cell theory is used to accomplish this since the most common techniques for calculating interfacial free energy cannot be applied to such assemblies. The results are analogous to those obtained using a Leonard-Jones potential, but in this case the interfacial energy is dominated by an entropic contribution. Disk assemblies colorized with free and specific volume elucidate differences between these two characteristics of boundary structure. Profiles are also provided of the Helmholtz and Gibbs free energies as a function of distance from the grain boundaries. Low angle grain boundaries are shown to follow the classical relationship between dislocation orientation/spacing and misorientation angle.

Solid-liquid interfacial energy of aminomethylpropanediol

International Nuclear Information System (INIS)

Ocak, Yavuz; Keslioglu, Kazim; Marasli, Necmettin; Akbulut, Sezen

2008-01-01

The grain boundary groove shapes for equilibrated solid aminomethylpropanediol, 2-amino-2 methyl-1.3 propanediol (AMPD) with its melt were directly observed by using a horizontal temperature gradient stage. From the observed grain boundary groove shapes, the Gibbs-Thomson coefficient (Γ), solid-liquid interfacial energy (σ SL ) and grain boundary energy (σ gb ) of AMPD have been determined to be (5.4 ± 0.5) x 10 -8 K m, (8.5 ± 1.3) x 10 -3 J m -2 and (16.5 ± 2.8) x 10 -3 J m -2 , respectively. The ratio of thermal conductivity of equilibrated liquid phase to solid phase for the AMPD has also been measured to be 1.12 at the melting temperature

Solid-liquid interfacial energy of aminomethylpropanediol

Energy Technology Data Exchange (ETDEWEB)

Ocak, Yavuz; Keslioglu, Kazim; Marasli, Necmettin [Department of Physics, Faculty of Arts and Sciences, Erciyes University, 38039 Kayseri (Turkey); Akbulut, Sezen [Department of Physics, Institute of Science and Technology, Erciyes University, 38039 Kayseri (Turkey)], E-mail: marasli@erciyes.edu.tr

2008-03-21

The grain boundary groove shapes for equilibrated solid aminomethylpropanediol, 2-amino-2 methyl-1.3 propanediol (AMPD) with its melt were directly observed by using a horizontal temperature gradient stage. From the observed grain boundary groove shapes, the Gibbs-Thomson coefficient ({gamma}), solid-liquid interfacial energy ({sigma}{sub SL}) and grain boundary energy ({sigma}{sub gb}) of AMPD have been determined to be (5.4 {+-} 0.5) x 10{sup -8} K m, (8.5 {+-} 1.3) x 10{sup -3} J m{sup -2} and (16.5 {+-} 2.8) x 10{sup -3} J m{sup -2}, respectively. The ratio of thermal conductivity of equilibrated liquid phase to solid phase for the AMPD has also been measured to be 1.12 at the melting temperature.

Interspecies acetate transfer influences the extent of anaerobic benzoate degradation by syntrophic consortia

Energy Technology Data Exchange (ETDEWEB)

Warikoo, V.; McInerney, M.J.; Suflita, J.M. [and others

1997-03-01

Benzoate degradation by an anaerobic, syntrophic bacterium, strain SB, in coculture with Desulfovibrio strain G-11 reached a threshold value which depended on the amount of acetate added, and ranged from about 2.5 to 29.9 {mu}M. Increasing acetate concentrations also uncompetitively inhibited benzoate degradation. The apparent V{sub max} and K{sub m} for benzoate degradation decreased with increasing acetate concentration, but the benzoate degradation capacity (V{sub max}/K{sub m}) of cell suspensions remained comparable. The addition of an acetate-using bacterium to cocultures after the threshold was reached resulted in the degradation of benzoate to below the detection limit. Mathematical simulations showed that the benzoate threshold was not predicted by the inhibitory effect of acetate on benzoate degradation kinetics. With nitrate instead of sulfate as the terminal electron acceptor, no benzoate threshold was observed in the presence of 20 mM acetate even though the degradation capacity was lower with nitrate than with sulfate. When strain SB was grown with a hydrogen-using partner that had a 5-fold lower hydrogen utilization capacity, a 5 to 9-fold lower the benzoate degradation capacity was observed compared to SB/G-11 cocultures. The Gibb`s free energy for benzoate degradation was less negative in cell suspensions with threshold compared to those without threshold. These studies showed that the threshold was not a function of the inhibition of benzoate degradation capacity by acetate, or the toxicity of the undissociated form of acetate. Rather a critical or minimal Gibb`s free energy may exist where thermodynamic constraints preclude further benzoate degradation.

The minimal non-minimal standard model

International Nuclear Information System (INIS)

Bij, J.J. van der

2006-01-01

In this Letter I discuss a class of extensions of the standard model that have a minimal number of possible parameters, but can in principle explain dark matter and inflation. It is pointed out that the so-called new minimal standard model contains a large number of parameters that can be put to zero, without affecting the renormalizability of the model. With the extra restrictions one might call it the minimal (new) non-minimal standard model (MNMSM). A few hidden discrete variables are present. It is argued that the inflaton should be higher-dimensional. Experimental consequences for the LHC and the ILC are discussed

Waste Minimization and Pollution Prevention Awareness Plan

International Nuclear Information System (INIS)

1992-01-01

The purpose of this plan is to document the Lawrence Livermore National Laboratory (LLNL) Waste Minimization and Pollution Prevention Awareness Program. The plan specifies those activities and methods that are or will be employed to reduce the quantity and toxicity of wastes generated at the site. It is intended to satisfy Department of Energy (DOE) and other legal requirements that are discussed in Section C, below. The Pollution Prevention Awareness Program is included with the Waste Minimization Program as suggested by DOE Order 5400.1. The intent of this plan is to respond to and comply with the Department's policy and guidelines concerning the need for pollution prevention. The Plan is composed of a LLNL Waste Minimization and Pollution Prevention Awareness Program Plan and, as attachments, Directorate-, Program- and Department-specific waste minimization plans. This format reflects the fact that waste minimization is considered a line management responsibility and is to be addressed by each of the Directorates, Programs and Departments. Several Directorates have been reorganized, necessitating changes in the Directorate plans that were published in 1991

Perturbed Yukawa textures in the minimal seesaw model

Energy Technology Data Exchange (ETDEWEB)

Rink, Thomas; Schmitz, Kai [Max Planck Institute for Nuclear Physics (MPIK),69117 Heidelberg (Germany)

2017-03-29

We revisit the minimal seesaw model, i.e., the type-I seesaw mechanism involving only two right-handed neutrinos. This model represents an important minimal benchmark scenario for future experimental updates on neutrino oscillations. It features four real parameters that cannot be fixed by the current data: two CP-violating phases, δ and σ, as well as one complex parameter, z, that is experimentally inaccessible at low energies. The parameter z controls the structure of the neutrino Yukawa matrix at high energies, which is why it may be regarded as a label or index for all UV completions of the minimal seesaw model. The fact that z encompasses only two real degrees of freedom allows us to systematically scan the minimal seesaw model over all of its possible UV completions. In doing so, we address the following question: suppose δ and σ should be measured at particular values in the future — to what extent is one then still able to realize approximate textures in the neutrino Yukawa matrix? Our analysis, thus, generalizes previous studies of the minimal seesaw model based on the assumption of exact texture zeros. In particular, our study allows us to assess the theoretical uncertainty inherent to the common texture ansatz. One of our main results is that a normal light-neutrino mass hierarchy is, in fact, still consistent with a two-zero Yukawa texture, provided that the two texture zeros receive corrections at the level of O(10 %). While our numerical results pertain to the minimal seesaw model only, our general procedure appears to be applicable to other neutrino mass models as well.

Intermixing in heteroepitaxial islands: fast, self-consistent calculation of the concentration profile minimizing the elastic energy

International Nuclear Information System (INIS)

Gatti, R; UhlIk, F; Montalenti, F

2008-01-01

We present a novel computational method for finding the concentration profile which minimizes the elastic energy stored in heteroepitaxial islands. Based on a suitable combination of continuum elasticity theory and configurational Monte Carlo, we show that such profiles can be readily found by a simple, yet fully self-consistent, iterative procedure. We apply the method to SiGe/Si islands, considering realistic three-dimensional shapes (pyramids, domes and barns), finding strongly non-uniform distributions of Si and Ge atoms, in qualitative agreement with several experiments. Moreover, our simulated selective-etching profiles display, in some cases, a remarkable resemblance to the experimental ones, opening intriguing questions on the interplay between kinetic, entropic and elastic effects

Using reweighting and free energy surface interpolation to predict solid-solid phase diagrams

Science.gov (United States)

Schieber, Natalie P.; Dybeck, Eric C.; Shirts, Michael R.

2018-04-01

Many physical properties of small organic molecules are dependent on the current crystal packing, or polymorph, of the material, including bioavailability of pharmaceuticals, optical properties of dyes, and charge transport properties of semiconductors. Predicting the most stable crystalline form at a given temperature and pressure requires determining the crystalline form with the lowest relative Gibbs free energy. Effective computational prediction of the most stable polymorph could save significant time and effort in the design of novel molecular crystalline solids or predict their behavior under new conditions. In this study, we introduce a new approach using multistate reweighting to address the problem of determining solid-solid phase diagrams and apply this approach to the phase diagram of solid benzene. For this approach, we perform sampling at a selection of temperature and pressure states in the region of interest. We use multistate reweighting methods to determine the reduced free energy differences between T and P states within a given polymorph and validate this phase diagram using several measures. The relative stability of the polymorphs at the sampled states can be successively interpolated from these points to create the phase diagram by combining these reduced free energy differences with a reference Gibbs free energy difference between polymorphs. The method also allows for straightforward estimation of uncertainties in the phase boundary. We also find that when properly implemented, multistate reweighting for phase diagram determination scales better with the size of the system than previously estimated.

Development of a waste minimization plan for the Department of Energy's Naval petroleum reserve No. 3

International Nuclear Information System (INIS)

Falconer, K.L.; Lane, T.C.

1991-01-01

A Waste Minimization Program Plan for the U.S. Department of Energy's (DOE) Naval Petroleum Reserve No. 3 (NPR-3) was prepared in response to DOE Order 5400.1, open-quotes General Environmental Protection Program close-quote The NPR-3 Waste Minimization Program Plan encompasses all ongoing operations at the Naval Petroleum Reserve and is consistent with the principles set forth in the mission statement for NPR-3. The mission of the NPR-3 is to apply project management, engineering and scientific capabilities to produce oil and gas from subsurface zones at the maximum efficiency rate for the United States Government. NPR-3 generates more than 60 discrete waste streams, many of significant volume. Most of these waste streams are categorized as wastes from the exploration, development and production of oil and gas and, as such, are exempt from Subtitle C of RCRA as indicated in the regulatory determination published in the Federal Register on July 6, 1988. However, because so many of these waste streams contain hazardous substances and because of an increasingly more restrictive regulatory environment, in 1990 an overall effort was made to characterize all waste streams produced and institute the best waste management practice economically practical to reduce the volume and toxicity of the waste generated

Hydrogen atom in momentum space with a minimal length

International Nuclear Information System (INIS)

Bouaziz, Djamil; Ferkous, Nourredine

2010-01-01

A momentum representation treatment of the hydrogen atom problem with a generalized uncertainty relation, which leads to a minimal length ΔX imin =(ℎ/2π)√(3β+β ' ), is presented. We show that the distance squared operator can be factorized in the case β ' =2β. We analytically solve the s-wave bound-state equation. The leading correction to the energy spectrum caused by the minimal length depends on √(β). An upper bound for the minimal length is found to be about 10 -9 fm.

Design and Validation of Real-Time Optimal Control with ECMS to Minimize Energy Consumption for Parallel Hybrid Electric Vehicles

Directory of Open Access Journals (Sweden)

Aiyun Gao

2017-01-01

Full Text Available A real-time optimal control of parallel hybrid electric vehicles (PHEVs with the equivalent consumption minimization strategy (ECMS is presented in this paper, whose purpose is to achieve the total equivalent fuel consumption minimization and to maintain the battery state of charge (SOC within its operation range at all times simultaneously. Vehicle and assembly models of PHEVs are established, which provide the foundation for the following calculations. The ECMS is described in detail, in which an instantaneous cost function including the fuel energy and the electrical energy is proposed, whose emphasis is the computation of the equivalent factor. The real-time optimal control strategy is designed through regarding the minimum of the total equivalent fuel consumption as the control objective and the torque split factor as the control variable. The validation of the control strategy proposed is demonstrated both in the MATLAB/Simulink/Advisor environment and under actual transportation conditions by comparing the fuel economy, the charge sustainability, and parts performance with other three control strategies under different driving cycles including standard, actual, and real-time road conditions. Through numerical simulations and real vehicle tests, the accuracy of the approach used for the evaluation of the equivalent factor is confirmed, and the potential of the proposed control strategy in terms of fuel economy and keeping the deviations of SOC at a low level is illustrated.

Minimalism

CERN Document Server

Obendorf, Hartmut

2009-01-01

The notion of Minimalism is proposed as a theoretical tool supporting a more differentiated understanding of reduction and thus forms a standpoint that allows definition of aspects of simplicity. This book traces the development of minimalism, defines the four types of minimalism in interaction design, and looks at how to apply it.

Minimality of critical scenarios with linear logic and cutsets

African Journals Online (AJOL)

DK

Keywords: Dependability - Mechatronic systems -Petri net - Linear logic - Minimal Feared scenarios - Cutsets. ..... Energy supply. Detection high level. Relay. ET. Energy supply. Detection high level. Relay ..... Evaluation de la SdF des systèmes mécatroniques en utilisant ... in complex distributed systems, Proceedings of the.

Power Minimization techniques for Networked Data Centers

International Nuclear Information System (INIS)

Low, Steven; Tang, Kevin

2011-01-01

Our objective is to develop a mathematical model to optimize energy consumption at multiple levels in networked data centers, and develop abstract algorithms to optimize not only individual servers, but also coordinate the energy consumption of clusters of servers within a data center and across geographically distributed data centers to minimize the overall energy cost and consumption of brown energy of an enterprise. In this project, we have formulated a variety of optimization models, some stochastic others deterministic, and have obtained a variety of qualitative results on the structural properties, robustness, and scalability of the optimal policies. We have also systematically derived from these models decentralized algorithms to optimize energy efficiency, analyzed their optimality and stability properties. Finally, we have conducted preliminary numerical simulations to illustrate the behavior of these algorithms. We draw the following conclusion. First, there is a substantial opportunity to minimize both the amount and the cost of electricity consumption in a network of datacenters, by exploiting the fact that traffic load, electricity cost, and availability of renewable generation fluctuate over time and across geographical locations. Judiciously matching these stochastic processes can optimize the tradeoff between brown energy consumption, electricity cost, and response time. Second, given the stochastic nature of these three processes, real-time dynamic feedback should form the core of any optimization strategy. The key is to develop decentralized algorithms that can be implemented at different parts of the network as simple, local algorithms that coordinate through asynchronous message passing.

δ-hydride habit plane determination in α-zirconium by strain energy minimization technique at 25 and 300 deg C

International Nuclear Information System (INIS)

Singh, R.N.; Stahle, P.; Sairam, K.; Ristmana, Matti; Banerjee, S.

2008-01-01

The objective of the present investigation is to predict the habit plane of δ-hydride precipitating in α-Zr at 25 and 300 deg C using strain energy minimization technique. The δ-hydride phase is modeled to undergo isotropic elastic and plastic deformation. The α-Zr phase was modeled to undergo transverse isotropic elastic deformation. Both isotropic plastic and transverse isotropic plastic deformations of α-Zr were considered. Further, both perfect and linear work-hardening plastic behaviors of zirconium and its hydride were considered. Accommodation strain energy of δ-hydrides forming in α-Zr crystal was computed using initial strain method as a function of hydride nuclei orientation. Hydride was modeled as disk with circular edge. The simulation was carried out using materials properties reported at 25 and 300 deg C. Contrary to several habit planes reported in literature for δ-hydrides precipitating in α-Zr crystal the total accommodation energy minima suggests only basal plane i.e. (0001) as the habit plane. (author)

Constitutive equations for energy balance evaluation in metals under inelastic deformation

Science.gov (United States)

Kostina, A.; Plekhov, O.; Venkatraman, B.

2017-12-01

The work is devoted to the development of constitutive equations for energy balance evaluation in plastically deformed metals. The evolution of the defect system is described by a previously obtained model based on the Boltzmann-Gibbs statistics. In the framework of this model, a collective behavior of mesodefect ensembles is taken into account by the introduction of an internal variable representing additional structural strain. This parameter enables the partition of plastic work into dissipated heat and stored energy. The proposed model is applied to energy balance calculation in a Ti-1Al-1Mn specimen subjected to cyclic loading. Simulation results have shown that the model is able to describe an upward trend in the stored energy value with the increase in the load ratio.

Probability distributions in conservative energy exchange models of multiple interacting agents

International Nuclear Information System (INIS)

Scafetta, Nicola; West, Bruce J

2007-01-01

Herein we study energy exchange models of multiple interacting agents that conserve energy in each interaction. The models differ regarding the rules that regulate the energy exchange and boundary effects. We find a variety of stochastic behaviours that manifest energy equilibrium probability distributions of different types and interaction rules that yield not only the exponential distributions such as the familiar Maxwell-Boltzmann-Gibbs distribution of an elastically colliding ideal particle gas, but also uniform distributions, truncated exponential distributions, Gaussian distributions, Gamma distributions, inverse power law distributions, mixed exponential and inverse power law distributions, and evolving distributions. This wide variety of distributions should be of value in determining the underlying mechanisms generating the statistical properties of complex phenomena including those to be found in complex chemical reactions

Plasma gasification process: Modeling, simulation and comparison with conventional air gasification

International Nuclear Information System (INIS)

Janajreh, Isam; Raza, Syed Shabbar; Valmundsson, Arnar Snaer

2013-01-01

Highlights: ► Plasma/conventional gasification are modeled via Gibbs energy minimization. ► The model is applied to wide range of feedstock, tire, biomass, coal, oil shale. ► Plasma gasification show high efficiency for tire waste and coal. ► Efficiency is around 42% for plasma and 72% for conventional gasification. ► Lower plasma gasification efficiency justifies hazardous waste energy recovery. - Abstract: In this study, two methods of gasification are developed for the gasification of various feedstock, these are plasma gasification and conventional air gasification. The two methods are based on non-stoichiometric Gibbs energy minimization approach. The model takes into account the different type of feedstocks, which are analyzed at waste to energy lab at Masdar Institute, oxidizer used along with the plasma energy input and accurately evaluates the syngas composition. The developed model is applied for several types of feedstock, i.e. waste tire material, coal, plywood, pine needles, oil shale, and municipal solid waste (MSW), algae, treated/untreated wood, instigating air/steam as the plasma gas and only air as oxidizer for conventional gasification. The results of plasma gasification and conventional air gasification are calculated on the bases of product gas composition and the process efficiency. Results of plasma gasification shows that high gasification efficiency is achievable using both tire waste material and coal, also, the second law efficiency is calculated for plasma gasification that shows a relative high efficiency for tire and coal as compare to other feedstock. The average process efficiency for plasma gasification is calculated to be around 42%. On other hand the result of conventional gasification shows an average efficiency of 72%. The low efficiency of plasma gasification suggest that if only the disposal of hazard waste material is considered then plasma gasification can be a viable option to recover energy.

Low energy implications of minimal superstring unification

International Nuclear Information System (INIS)

Khalil, S.; Vissani, F.; Masiero, A.

1995-11-01

We study the phenomenological implications of effective supergravities based on string vacua with spontaneously broken N =1 supersymmetry by dilation and moduli F-terms. We further require Minimal String Unification, namely that large string threshold corrections ensure the correct unification of the gauge couplings at the grand unification scale. The whole supersymmetric mass spectrum turns out to be determined in terms of only two independent parameters, the dilaton-moduli mixing angle and the gravitino mass. In particular we discuss the region of the parameter space where at least one superpartner is ''visible'' at LEPII. We find that the most likely candidates are the scalar partner of the right-handed electron and the lightest chargino, with interesting correlations between their masses and with the mass of the lightest higgs. We show how discovering SUSY particles at LEPII might rather sharply discriminate between scenarios with pure dilaton SUSY breaking and mixed dilaton-moduli breaking. (author). 10 refs, 7 figs

Performance potential of mechanical ventilation systems with minimized pressure loss

DEFF Research Database (Denmark)

Terkildsen, Søren; Svendsen, Svend

2013-01-01

simulations that quantify fan power consumption, heating demand and indoor environmental conditions. The system was designed with minimal pressure loss in the duct system and heat exchanger. Also, it uses state-of-the-art components such as electrostatic precipitators, diffuse ceiling inlets and demand......In many locations mechanical ventilation has been the most widely used principle of ventilation over the last 50 years but the conventional system design must be revised to comply with future energy requirements. This paper examines the options and describes a concept for the design of mechanical...... ventilation systems with minimal pressure loss and minimal energy use. This can provide comfort ventilation and avoid overheating through increased ventilation and night cooling. Based on this concept, a test system was designed for a fictive office building and its performance was documented using building...

Determination of standard Ghibbs free energy of formation of NiW sub 2 B sub 2 and activity of Ni-W binary system by EMF measurement. Kidenryokuho ni yoru NiW sub 2 B sub 2 no hyojun seisei Gibbs jiyu energy to Ni-W 2 seibunkei no katsuryo no sokutei

Energy Technology Data Exchange (ETDEWEB)

Kayama, Koichiro; Hashimoto, Yasuhiko; Suzuki, Kenji; Matsuo, Hideki (Himeji Inst. of Tech., Hyogo (Japan) Fukushin Electric Co., Ltd., Hyogo (Japan))

1989-12-25

NiW {sub 2} B {sub 2} (M phase), existing in trinary Ni-W-B system, was measured in standard Gibbs free energy (GF) of formation in the temperature range from 1273K to 1423K by an electromotive force method (EMF) with use of solid oxide electrolyte. First, oxide phase in equilibrium with three-phase M-W-Ni solid solution region was confirmed to be B {sub 2} O {sub 3}. Binary Ni-W system solid solution in equilibrium with M phase and W phase is constant in composition with Ni-16.4mo1%W in the above temperature range. WO {sub 2} and WO {sub 2.72} were actually measured in GF. As Ni-W solid solution is in equilibrium with WO {sub 2} and WO {sub 2.72}, binary Ni-W system was measured in activity by the EMF, and Ni-16.4mo1%W solid solution was calculated in GF of mixing by use of the above measured GF of WO {sub 2} and WO {sub 2.72}. Finally with use of sample in M-W-Ni solid solution region, M phase was calculated in GF by the EMF. The result of those calculations were expressed with experimental formulas. 19 refs., 10 figs., 3 tabs.

Minimal changes in health status questionnaires: distinction between minimally detectable change and minimally important change

Directory of Open Access Journals (Sweden)

Knol Dirk L

2006-08-01

Full Text Available Abstract Changes in scores on health status questionnaires are difficult to interpret. Several methods to determine minimally important changes (MICs have been proposed which can broadly be divided in distribution-based and anchor-based methods. Comparisons of these methods have led to insight into essential differences between these approaches. Some authors have tried to come to a uniform measure for the MIC, such as 0.5 standard deviation and the value of one standard error of measurement (SEM. Others have emphasized the diversity of MIC values, depending on the type of anchor, the definition of minimal importance on the anchor, and characteristics of the disease under study. A closer look makes clear that some distribution-based methods have been merely focused on minimally detectable changes. For assessing minimally important changes, anchor-based methods are preferred, as they include a definition of what is minimally important. Acknowledging the distinction between minimally detectable and minimally important changes is useful, not only to avoid confusion among MIC methods, but also to gain information on two important benchmarks on the scale of a health status measurement instrument. Appreciating the distinction, it becomes possible to judge whether the minimally detectable change of a measurement instrument is sufficiently small to detect minimally important changes.

Fabrication of nanocrystalline alloys Cu–Cr–Mo super satured solid solution by mechanical alloying

Energy Technology Data Exchange (ETDEWEB)

Aguilar, C., E-mail: claudio.aguilar@usm.cl [Departamento de Ingeniería Metalúrgica y Materiales, Universidad Técnica Federico Santa María, Av. España 1680, Valparaíso (Chile); Guzmán, D. [Departamento de Ingeniería en Metalurgia, Facultad de Ingeniería, Universidad de Atacama y Centro Regional de Investigación y Desarrollo Sustentable de Atacama (CRIDESAT), Av. Copayapu 485, Copiapó (Chile); Castro, F.; Martínez, V.; Cuevas, F. de las [Centro de Estudios e Investigaciones Técnicas de Gipuzkoa, Paseo de Manuel Lardizábal, N° 15, 20018 San Sebastián (Spain); Lascano, S. [Departamento de Ingeniería Mecánica, Universidad Técnica Federico Santa María, Av. España 1680, Valparaíso (Chile); Muthiah, T. [Departamento de Ingeniería Metalúrgica y Materiales, Universidad Técnica Federico Santa María, Av. España 1680, Valparaíso (Chile)

2014-08-01

This work discusses the extension of solid solubility of Cr and Mo in Cu processed by mechanical alloying. Three alloys processed, Cu–5Cr–5Mo, Cu–10Cr–10Mo and Cu–15Cr–15Mo (weight%) using a SPEX mill. Gibbs free energy of mixing values 10, 15 and 20 kJ mol{sup −1} were calculated for these three alloys respectively by using the Miedema's model. The crystallite size decreases and dislocation density increases when the milling time increases, so Gibbs free energy storage in powders increases by the presence of crystalline defects. The energy produced by crystallite boundaries and strain dislocations were estimated and compared with Gibbs free energy of mixing values. The energy storage values by the presence of crystalline defects were higher than Gibbs free energy of mixing at 120 h for Cu–5Cr–5Mo, 130 h for Cu–10Cr–10Mo and 150 h for Cu–15Cr–15Mo. During milling, crystalline defects are produced that increases the Gibbs free energy storage and thus the Gibbs free energy curves are moved upwards and hence the solubility limit changes. Therefore, the three alloys form solid solutions after these milling time, which are supported with the XRD results. - Highlights: • Extension of solid solution Cr and Mo in Cu achieved by mechanical alloying. • X-ray characterization of Cu–Cr–Mo system processed by mechanical alloying. • Thermodynamics analysis of formation of solid solution of the Cu–Cr–Mo system.

Minimizing temperature instability of heat recovery hot water system utilizing optimized thermal energy storage

Science.gov (United States)

Suamir, I. N.; Sukadana, I. B. P.; Arsana, M. E.

2018-01-01

One energy-saving technology that starts gaining attractive for hotel industry application in Indonesia is the utilization of waste heat of a central air conditioning system to heat water for domestic hot water supply system. Implementing the technology for such application at a hotel was found that hot water capacity generated from the heat recovery system could satisfy domestic hot water demand of the hotel. The gas boilers installed in order to back up the system have never been used. The hot water supply, however, was found to be instable with hot water supply temperature fluctuated ranging from 45 °C to 62 °C. The temperature fluctuations reaches 17 °C, which is considered instable and can reduce hot water usage comfort level. This research is aimed to optimize the thermal energy storage in order to minimize the temperature instability of heat recovery hot water supply system. The research is a case study approach based on cooling and hot water demands of a hotel in Jakarta-Indonesia that has applied water cooled chillers with heat recovery systems. The hotel operation with 329 guest rooms and 8 function rooms showed that hot water production in the heat recovery system completed with 5 m3 thermal energy storage (TES) could not hold the hot water supply temperature constantly. The variations of the cooling demand and hot water demands day by day were identified. It was found that there was significant mismatched of available time (hours) between cooling demand which is directly correlated to the hot water production from the heat recovery system and hot water usage. The available TES system could not store heat rejected from the condenser of the chiller during cooling demand peak time between 14.00 and 18.00 hours. The extra heat from the heat recovery system consequently increases the temperature of hot water up to 62 °C. It is about 12 K above 50 °C the requirement hot water temperature of the hotel. In contrast, the TES could not deliver proper

An implicit flux-split algorithm to calculate hypersonic flowfields in chemical equilibrium

Science.gov (United States)

Palmer, Grant

1987-01-01

An implicit, finite-difference, shock-capturing algorithm that calculates inviscid, hypersonic flows in chemical equilibrium is presented. The flux vectors and flux Jacobians are differenced using a first-order, flux-split technique. The equilibrium composition of the gas is determined by minimizing the Gibbs free energy at every node point. The code is validated by comparing results over an axisymmetric hemisphere against previously published results. The algorithm is also applied to more practical configurations. The accuracy, stability, and versatility of the algorithm have been promising.

From slump loss to Gibbs' free energy

DEFF Research Database (Denmark)

Jensen, Ole Mejlhede; Diamond, Sidney

2006-01-01

In its classical form, the science of construction materials is a descriptive, empirical discipline related to certain types of materials, e.g. the study of the properties of wood, steel, concrete and plastics. This traditional division of the science into the separate study of the different...

Empirical Statistical Power for Testing Multilocus Genotypic Effects under Unbalanced Designs Using a Gibbs Sampler

Directory of Open Access Journals (Sweden)

Chaeyoung Lee

2012-11-01

Full Text Available Epistasis that may explain a large portion of the phenotypic variation for complex economic traits of animals has been ignored in many genetic association studies. A Baysian method was introduced to draw inferences about multilocus genotypic effects based on their marginal posterior distributions by a Gibbs sampler. A simulation study was conducted to provide statistical powers under various unbalanced designs by using this method. Data were simulated by combined designs of number of loci, within genotype variance, and sample size in unbalanced designs with or without null combined genotype cells. Mean empirical statistical power was estimated for testing posterior mean estimate of combined genotype effect. A practical example for obtaining empirical statistical power estimates with a given sample size was provided under unbalanced designs. The empirical statistical powers would be useful for determining an optimal design when interactive associations of multiple loci with complex phenotypes were examined.

Minimal massive 3D gravity

International Nuclear Information System (INIS)

Bergshoeff, Eric; Merbis, Wout; Hohm, Olaf; Routh, Alasdair J; Townsend, Paul K

2014-01-01

We present an alternative to topologically massive gravity (TMG) with the same ‘minimal’ bulk properties; i.e. a single local degree of freedom that is realized as a massive graviton in linearization about an anti-de Sitter (AdS) vacuum. However, in contrast to TMG, the new ‘minimal massive gravity’ has both a positive energy graviton and positive central charges for the asymptotic AdS-boundary conformal algebra. (paper)

Energy sources for chemolithotrophs in an arsenic- and iron-rich shallow-sea hydrothermal system.

Science.gov (United States)

Akerman, N H; Price, R E; Pichler, T; Amend, J P

2011-09-01

The hydrothermally influenced sediments of Tutum Bay, Ambitle Island, Papua New Guinea, are ideal for investigating the chemolithotrophic activities of micro-organisms involved in arsenic cycling because hydrothermal vents there expel fluids with arsenite (As(III)) concentrations as high as 950 μg L(-1) . These hot (99 °C), slightly acidic (pH ~6), chemically reduced, shallow-sea vent fluids mix with colder, oxidized seawater to create steep gradients in temperature, pH, and concentrations of As, N, Fe, and S redox species. Near the vents, iron oxyhydroxides precipitate with up to 6.2 wt% arsenate (As(V)). Here, chemical analyses of sediment porewaters from 10 sites along a 300-m transect were combined with standard Gibbs energies to evaluate the energy yields (-ΔG(r)) from 19 potential chemolithotrophic metabolisms, including As(V) reduction, As(III) oxidation, Fe(III) reduction, and Fe(II) oxidation reactions. The 19 reactions yielded 2-94 kJ mol(-1) e(-) , with aerobic oxidation of sulphide and arsenite the two most exergonic reactions. Although anaerobic As(V) reduction and Fe(III) reduction were among the least exergonic reactions investigated, they are still potential net metabolisms. Gibbs energies of the arsenic redox reactions generally correlate linearly with pH, increasing with increasing pH for As(III) oxidation and decreasing with increasing pH for As(V) reduction. The calculated exergonic energy yields suggest that micro-organisms could exploit diverse energy sources in Tutum Bay, and examples of micro-organisms known to use these chemolithotrophic metabolic strategies are discussed. Energy modeling of redox reactions can help target sampling sites for future microbial collection and cultivation studies. © 2011 Blackwell Publishing Ltd.

Minimal surfaces

CERN Document Server

Dierkes, Ulrich; Sauvigny, Friedrich; Jakob, Ruben; Kuster, Albrecht

2010-01-01

Minimal Surfaces is the first volume of a three volume treatise on minimal surfaces (Grundlehren Nr. 339-341). Each volume can be read and studied independently of the others. The central theme is boundary value problems for minimal surfaces. The treatise is a substantially revised and extended version of the monograph Minimal Surfaces I, II (Grundlehren Nr. 295 & 296). The first volume begins with an exposition of basic ideas of the theory of surfaces in three-dimensional Euclidean space, followed by an introduction of minimal surfaces as stationary points of area, or equivalently

Thermo-kinetic modeling and optimization of the sulfur recovery unit thermal stage

International Nuclear Information System (INIS)

Zarei, Samane; Ganji, Hamid; Sadi, Maryam; Rashidzadeh, Mehdi

2016-01-01

Highlights: • The Claus reaction furnace was modeled using the corrected Gibbs energy minimization. • Using the corrected model, a significant error reduction from 33.50 to 7.86% occurred. • The waste heat boiler was modeled using plant data and a new H_2S decomposition rate. • The combined model could reasonably predict the experimental data with 6.50% error. • An optimization was carried out to control the operating variables of an existing plant. - Abstract: In this study, the reaction furnace of Claus process was modeled using the Gibbs free energy minimization method, which involved new parameters in correlations of thermodynamic properties. Using the new parameters, a significant error reduction from 33.50% to 7.86% occurred in the prediction of molar flow rate of components. Subsequently, the waste heat boiler attached to the reaction furnace was modeled using experimental plant data and a new hydrogen sulfide decomposition rate. Utilizing this new rate expression, the capability of the model in H_2 molar flow rate prediction was enhanced, and the mean absolute percentage error of the model for H_2 and H_2S species reached 12.94% and 9.43%, respectively. The combined model including corrected equilibrium model for the reaction furnace and corrected kinetic model for the waste heat boiler could reasonably predict the experimental data so that the mean absolute percentage error reached to 6.50%. An optimization study was carried out to examine the operating condition of the Claus reaction furnace and the waste heat boiler in order to maximize sulfur production and minimize COS emission while maintaining H_2S to SO_2 flow ratio at constant value of 2.

Minimizing fuel wood consumption through the evolution of hot ston ...

African Journals Online (AJOL)

The central objective of this paper is to minimize fuelwood consumption through evolving alternative domestic energy. Data on alternative domestic energy sources, and use fuel wood consumption during scarcity of petroleum were collected using structured questionnaires. Data on time spent to cook yam, race and beans ...

National Institutes of Health: Mixed waste minimization and treatment

International Nuclear Information System (INIS)

1995-08-01

The Appalachian States Low-Level Radioactive Waste Commission requested the US Department of Energy's National Low-Level Waste Management Program (NLLWMP) to assist the biomedical community in becoming more knowledgeable about its mixed waste streams, to help minimize the mixed waste stream generated by the biomedical community, and to identify applicable treatment technologies for these mixed waste streams. As the first step in the waste minimization process, liquid low-level radioactive mixed waste (LLMW) streams generated at the National Institutes of Health (NIH) were characterized and combined into similar process categories. This report identifies possible waste minimization and treatment approaches for the LLMW generated by the biomedical community identified in DOE/LLW-208. In development of the report, on site meetings were conducted with NIH personnel responsible for generating each category of waste identified as lacking disposal options. Based on the meetings and general waste minimization guidelines, potential waste minimization options were identified

Waste minimization activity report for 1991

International Nuclear Information System (INIS)

Shoemaker, J.D.

1992-01-01

This is a waste reduction report for the Lawrence Livermore National Laboratory (LLNL) for 1991. The report covers the Main Site at Livermore and Site 300. Each research program at LLNL is described by its operation, administrative procedures, and waste minimization. Examples of the programs at LLNL are biomedical and environmental research, chemistry and materials science, and energy program and earth sciences. (MB)

Advanced pyrochemical technologies for minimizing nuclear waste

International Nuclear Information System (INIS)

Bronson, M.C.; Dodson, K.E.; Riley, D.C.

1994-01-01

The Department of Energy (DOE) is seeking to reduce the size of the current nuclear weapons complex and consequently minimize operating costs. To meet this DOE objective, the national laboratories have been asked to develop advanced technologies that take uranium and plutonium, from retired weapons and prepare it for new weapons, long-term storage, and/or final disposition. Current pyrochemical processes generate residue salts and ceramic wastes that require aqueous processing to remove and recover the actinides. However, the aqueous treatment of these residues generates an estimated 100 liters of acidic transuranic (TRU) waste per kilogram of plutonium in the residue. Lawrence Livermore National Laboratory (LLNL) is developing pyrochemical techniques to eliminate, minimize, or more efficiently treat these residue streams. This paper will present technologies being developed at LLNL on advanced materials for actinide containment, reactors that minimize residues, and pyrochemical processes that remove actinides from waste salts

Minimizing energy consumption of accelerators and storage ring facilities

International Nuclear Information System (INIS)

The discussion of energy usage falls naturally into three parts. The first is a review of what the problem is, the second is a description of steps that can be taken to conserve energy at existing facilities, and the third is a review of the implications of energy consumption on future facilities

Environmental Restoration Program waste minimization and pollution prevention self-assessment

International Nuclear Information System (INIS)

1994-10-01

The Environmental Restoration (ER) Program within Martin Marietta Energy Systems, Inc. is currently developing a more active waste minimization and pollution prevention program. To determine areas of programmatic improvements within the ER Waste Minimization and Pollution Prevention Awareness Program, the ER Program required an evaluation of the program across the Oak Ridge K-25 Site, the Oak Ridge National Laboratory, the Oak Ridge Y-12 Plant, the Paducah Environmental Restoration and Waste Minimization Site, and the Portsmouth Environmental Restoration and Waste Minimization Site. This document presents the status of the overall program as of fourth quarter FY 1994, presents pollution prevention cost avoidance data associated with FY 1994 activities, and identifies areas for improvement. Results of this assessment indicate that the ER Waste Minimization and Pollution Prevention Awareness Program is firmly established and is developing rapidly. Several procedural goals were met in FY 1994 and many of the sites implemented ER waste minimization options. Additional growth is needed, however, for the ER Waste Minimization and Pollution Prevention Awareness Program

Interest of thermochemical data bases linked to complex equilibria calculation codes for practical applications

International Nuclear Information System (INIS)

Cenerino, G.; Marbeuf, A.; Vahlas, C.

1992-01-01

Since 1974, Thermodata has been working on developing an Integrated Information System in Inorganic Chemistry. A major effort was carried on the thermochemical data assessment of both pure substances and multicomponent solution phases. The available data bases are connected to powerful calculation codes (GEMINI = Gibbs Energy Minimizer), which allow to determine the thermodynamical equilibrium state in multicomponent systems. The high interest of such an approach is illustrated by recent applications in as various fields as semi-conductors, chemical vapor deposition, hard alloys and nuclear safety. (author). 26 refs., 6 figs

Physical-Mathematical Model for Fixed-Bed Solid Fuel Gasification Process Simulation

Directory of Open Access Journals (Sweden)

Slyusarskiy Konstantin V.

2017-01-01

Full Text Available Phycial-mathmatical model for fixed-bed coal gasification process simulation is proposed. The heterogeneous carbon oxidation chemical reactions were simulated via Arrhenius equation while homogeneous reactions in gas phase were calculated using Gibbs free energy minimization procedure. The syngas component concentration field and fuel conversion distribution as well as syngas final temperature and composition were defined for fixed bed gasification of T-grade coal of Kuznetskiy deposit. The optimal fuel residence time and gasifyer specific productivity were defined. The prevail reactions in oxidizing and reduction zones together with its height were defined.

Inflation in non-minimal matter-curvature coupling theories

Energy Technology Data Exchange (ETDEWEB)

Gomes, C.; Bertolami, O. [Departamento de Física e Astronomia and Centro de Física do Porto, Faculdade de Ciências da Universidade do Porto, Rua do Campo Alegre s/n, 4169-007 Porto (Portugal); Rosa, J.G., E-mail: claudio.gomes@fc.up.pt, E-mail: joao.rosa@ua.pt, E-mail: orfeu.bertolami@fc.up.pt [Departamento de Física da Universidade de Aveiro and CIDMA, Campus de Santiago, 3810-183 Aveiro (Portugal)

2017-06-01

We study inflationary scenarios driven by a scalar field in the presence of a non-minimal coupling between matter and curvature. We show that the Friedmann equation can be significantly modified when the energy density during inflation exceeds a critical value determined by the non-minimal coupling, which in turn may considerably modify the spectrum of primordial perturbations and the inflationary dynamics. In particular, we show that these models are characterised by a consistency relation between the tensor-to-scalar ratio and the tensor spectral index that can differ significantly from the predictions of general relativity. We also give examples of observational predictions for some of the most commonly considered potentials and use the results of the Planck collaboration to set limits on the scale of the non-minimal coupling.

Waste minimization at Chalk River Laboratories

Energy Technology Data Exchange (ETDEWEB)

Kranz, P.; Wong, P.C.F. [Atomic Energy of Canada Limited, Chalk River, ON (Canada)

2011-07-01

Waste minimization supports Atomic Energy of Canada Limited (AECL) Environment Policy with regard to pollution prevention and has positive impacts on the environment, human health and safety, and economy. In accordance with the principle of pollution prevention, the quantities and degree of hazard of wastes requiring storage or disposition at facilities within or external to AECL sites shall be minimized, following the principles of Prevent, Reduce, Reuse, and Recycle, to the extent practical. Waste minimization is an important element in the Waste Management Program. The Waste Management Program has implemented various initiatives for waste minimization since 2007. The key initiatives have focused on waste reduction, segregation and recycling, and included: 1) developed waste minimization requirements and recycling procedure to establish the framework for applying the Waste Minimization Hierarchy; 2) performed waste minimization assessments for the facilities, which generate significant amounts of waste, to identify the opportunities for waste reduction and assist the waste generators to develop waste reduction targets and action plans to achieve the targets; 3) implemented the colour-coded, standardized waste and recycling containers to enhance waste segregation; 4) established partnership with external agents for recycling; 5) extended the likely clean waste and recyclables collection to selected active areas; 6) provided on-going communications to promote waste reduction and increase awareness for recycling; and 7) continually monitored performance, with respect to waste minimization, to identify opportunities for improvement and to communicate these improvements. After implementation of waste minimization initiatives at CRL, the solid waste volume generated from routine operations at CRL has significantly decreased, while the amount of recyclables diverted from the onsite landfill has significantly increased since 2007. The overall refuse volume generated at

Waste minimization at Chalk River Laboratories

International Nuclear Information System (INIS)

Kranz, P.; Wong, P.C.F.

2011-01-01

Waste minimization supports Atomic Energy of Canada Limited (AECL) Environment Policy with regard to pollution prevention and has positive impacts on the environment, human health and safety, and economy. In accordance with the principle of pollution prevention, the quantities and degree of hazard of wastes requiring storage or disposition at facilities within or external to AECL sites shall be minimized, following the principles of Prevent, Reduce, Reuse, and Recycle, to the extent practical. Waste minimization is an important element in the Waste Management Program. The Waste Management Program has implemented various initiatives for waste minimization since 2007. The key initiatives have focused on waste reduction, segregation and recycling, and included: 1) developed waste minimization requirements and recycling procedure to establish the framework for applying the Waste Minimization Hierarchy; 2) performed waste minimization assessments for the facilities, which generate significant amounts of waste, to identify the opportunities for waste reduction and assist the waste generators to develop waste reduction targets and action plans to achieve the targets; 3) implemented the colour-coded, standardized waste and recycling containers to enhance waste segregation; 4) established partnership with external agents for recycling; 5) extended the likely clean waste and recyclables collection to selected active areas; 6) provided on-going communications to promote waste reduction and increase awareness for recycling; and 7) continually monitored performance, with respect to waste minimization, to identify opportunities for improvement and to communicate these improvements. After implementation of waste minimization initiatives at CRL, the solid waste volume generated from routine operations at CRL has significantly decreased, while the amount of recyclables diverted from the onsite landfill has significantly increased since 2007. The overall refuse volume generated at

Late-time acceleration and phantom divide line crossing with non-minimal coupling and Lorentz-invariance violation

International Nuclear Information System (INIS)

Nozari, Kourosh; Sadatian, S.D.

2008-01-01

We consider two alternative dark-energy models: a Lorentz-invariance preserving model with a non-minimally coupled scalar field and a Lorentz-invariance violating model with a minimally coupled scalar field. We study accelerated expansion and the dynamics of the equation of state parameter in these scenarios. While a minimally coupled scalar field does not have the capability to be a successful dark-energy candidate with line crossing of the cosmological constant, a non-minimally coupled scalar field in the presence of Lorentz invariance or a minimally coupled scalar field with Lorentz-invariance violation have this capability. In the latter case, accelerated expansion and phantom divide line crossing are the results of the interactive nature of this Lorentz-violating scenario. (orig.)

Mean-field approximation minimizes relative entropy

International Nuclear Information System (INIS)

Bilbro, G.L.; Snyder, W.E.; Mann, R.C.

1991-01-01

The authors derive the mean-field approximation from the information-theoretic principle of minimum relative entropy instead of by minimizing Peierls's inequality for the Weiss free energy of statistical physics theory. They show that information theory leads to the statistical mechanics procedure. As an example, they consider a problem in binary image restoration. They find that mean-field annealing compares favorably with the stochastic approach

Interfaces at equilibrium: A guide to fundamentals.

Science.gov (United States)

Marmur, Abraham

2017-06-01

The fundamentals of the thermodynamics of interfaces are reviewed and concisely presented. The discussion starts with a short review of the elements of bulk thermodynamics that are also relevant to interfaces. It continues with the interfacial thermodynamics of two-phase systems, including the definition of interfacial tension and adsorption. Finally, the interfacial thermodynamics of three-phase (wetting) systems is discussed, including the topic of non-wettable surfaces. A clear distinction is made between equilibrium conditions, in terms of minimizing energies (internal, Gibbs or Helmholtz), and equilibrium indicators, in terms of measurable, intrinsic properties (temperature, chemical potential, pressure). It is emphasized that the equilibrium indicators are the same whatever energy is minimized, if the boundary conditions are properly chosen. Also, to avoid a common confusion, a distinction is made between systems of constant volume and systems with drops of constant volume. Copyright © 2016 Elsevier B.V. All rights reserved.

Cosmological perturbations of non-minimally coupled quintessence in the metric and Palatini formalisms

International Nuclear Information System (INIS)

Fan, Yize; Wu, Puxun; Yu, Hongwei

2015-01-01

Cosmological perturbations of the non-minimally coupled scalar field dark energy in both the metric and Palatini formalisms are studied in this paper. We find that on the large scales with the energy density of dark energy becoming more and more important in the low redshift region, the gravitational potential becomes smaller and smaller, and the effect of non-minimal coupling becomes more and more apparent. In the metric formalism the value of the gravitational potential in the non-minimally coupled case with a positive coupling constant is less than that in the minimally coupled case, while it is larger if the coupling constant is negative. This is different from that in the Palatini formalism where the value of gravitational potential is always smaller. Based upon the quasi-static approximation on the sub-horizon scales, the linear growth of matter is also analyzed. We obtain that the effective Newton's constants in the metric and Palatini formalisms have different forms. A negative coupling constant enhances the gravitational interaction, while a positive one weakens it. Although the metric and Palatini formalisms give different linear growth rates, the difference is very small and the current observation cannot distinguish them effectively

Image denoising by a direct variational minimization

Directory of Open Access Journals (Sweden)

Pilipović Stevan

2011-01-01

Full Text Available Abstract In this article we introduce a novel method for the image de-noising which combines a mathematically well-posdenes of the variational modeling with the efficiency of a patch-based approach in the field of image processing. It based on a direct minimization of an energy functional containing a minimal surface regularizer that uses fractional gradient. The minimization is obtained on every predefined patch of the image, independently. By doing so, we avoid the use of an artificial time PDE model with its inherent problems of finding optimal stopping time, as well as the optimal time step. Moreover, we control the level of image smoothing on each patch (and thus on the whole image by adapting the Lagrange multiplier using the information on the level of discontinuities on a particular patch, which we obtain by pre-processing. In order to reduce the average number of vectors in the approximation generator and still to obtain the minimal degradation, we combine a Ritz variational method for the actual minimization on a patch, and a complementary fractional variational principle. Thus, the proposed method becomes computationally feasible and applicable for practical purposes. We confirm our claims with experimental results, by comparing the proposed method with a couple of PDE-based methods, where we get significantly better denoising results specially on the oscillatory regions.

Breakdown of the Arrhenius Law in Describing Vacancy Formation Energies: The Importance of Local Anharmonicity Revealed by Ab initio Thermodynamics

Directory of Open Access Journals (Sweden)

A. Glensk

2014-02-01

Full Text Available We study the temperature dependence of the Gibbs energy of vacancy formation in Al and Cu from T=0  K up to the melting temperature, fully taking into account anharmonic contributions. Our results show that the formation entropy of vacancies is not constant as often assumed but increases almost linearly with temperature. The resulting highly nonlinear temperature dependence in the Gibbs formation energy naturally explains the differences between positron annihilation spectroscopy and differential dilatometry data and shows that nonlinear thermal corrections are crucial to extrapolate high-temperature experimental data to T=0  K. Employing these corrections—rather than the linear Arrhenius extrapolation that is commonly assumed in analyzing experimental data—revised formation enthalpies are obtained that differ up to 20% from the previously accepted ones. Using the revised experimental formation enthalpies, we show that a large part of the discrepancies between DFT-GGA and unrevised experimental vacancy formation energies disappears. The substantial shift between previously accepted and the newly revised T=0  K formation enthalpies also has severe consequences in benchmarking ab initio methods against experiments, e.g., in deriving corrections that go beyond commonly used LDA and GGA exchange-correlation functionals such as the AM05 functional.

Enthalpy and interfacial free energy changes of water capillary condensed in mesoporous silica, MCM-41 and SBA-15.

Science.gov (United States)

Kittaka, Shigeharu; Ishimaru, Shinji; Kuranishi, Miki; Matsuda, Tomoko; Yamaguchi, Toshio

2006-07-21

The effect of confinement on the solid-liquid phase transitions of water was studied by using DSC and FT-IR measurements. Enthalpy changes upon melting of frozen water in MCM-41 and SBA-15 were determined as a function of pore size and found to decrease with decreasing pore size. The melting point also decreased almost monotonically with a decrease in pore size. Analysis of the Gibbs-Thomson relation on the basis of the thermodynamic data showed that there were two stages of interfacial free energy change after the constant region, i.e., below a pore size of 6.0 nm: a gradual decrease down to 3.4 nm and another decrease after a small jump upward. This fact demonstrates that the simple Gibbs-Thomson relation, i.e., a linear relation between the melting point change and the inverse pore size, is limited to the range not far from the melting point of bulk water. FT-IR measurements suggest that the decrease in enthalpy change and interfacial free energy change with decreasing pore size reflect the similarity of the structures of both liquid and solid phases of water in smaller pores at lower temperatures.

Relationship between dynamical entropy and energy dissipation far from thermodynamic equilibrium

Science.gov (United States)

Green, Jason R.; Costa, Anthony B.; Grzybowski, Bartosz A.; Szleifer, Igal

2013-01-01

Connections between microscopic dynamical observables and macroscopic nonequilibrium (NE) properties have been pursued in statistical physics since Boltzmann, Gibbs, and Maxwell. The simulations we describe here establish a relationship between the Kolmogorov–Sinai entropy and the energy dissipated as heat from a NE system to its environment. First, we show that the Kolmogorov–Sinai or dynamical entropy can be separated into system and bath components and that the entropy of the system characterizes the dynamics of energy dissipation. Second, we find that the average change in the system dynamical entropy is linearly related to the average change in the energy dissipated to the bath. The constant energy and time scales of the bath fix the dynamical relationship between these two quantities. These results provide a link between microscopic dynamical variables and the macroscopic energetics of NE processes. PMID:24065832

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.

Implementation of Waste Minimization at a complex R ampersand D site

International Nuclear Information System (INIS)

Lang, R.E.; Thuot, J.R.; Devgun, J.S.

1995-01-01

Under the 1994 Waste Minimization/Pollution Prevention Crosscut Plan, the Department of Energy (DOE) has set a goal of 50% reduction in waste at its facilities by the end of 1999. Each DOE site is required to set site-specific goals to reduce generation of all types of waste including hazardous, radioactive, and mixed. To meet these goals, Argonne National Laboratory (ANL), Argonne, IL, has developed and implemented a comprehensive Pollution Prevention/Waste Minimization (PP/WMin) Program. The facilities and activities at the site vary from research into basic sciences and research into nuclear fuel cycle to high energy physics and decontamination and decommissioning projects. As a multidisciplinary R ampersand D facility and a multiactivity site, ANL generates waste streams that are varied, in physical form as well as in chemical constituents. This in turn presents a significant challenge to put a cohesive site-wide PP/WMin Program into action. In this paper, we will describe ANL's key activities and waste streams, the regulatory drivers for waste minimization, and the DOE goals in this area, and we will discuss ANL's strategy for waste minimization and it's implementation across the site

Quantum N-body problem with a minimal length

International Nuclear Information System (INIS)

Buisseret, Fabien

2010-01-01

The quantum N-body problem is studied in the context of nonrelativistic quantum mechanics with a one-dimensional deformed Heisenberg algebra of the form [x,p]=i(1+βp 2 ), leading to the existence of a minimal observable length √(β). For a generic pairwise interaction potential, analytical formulas are obtained that allow estimation of the ground-state energy of the N-body system by finding the ground-state energy of a corresponding two-body problem. It is first shown that in the harmonic oscillator case, the β-dependent term grows faster with increasing N than the β-independent term. Then, it is argued that such a behavior should also be observed with generic potentials and for D-dimensional systems. Consequently, quantum N-body bound states might be interesting places to look at nontrivial manifestations of a minimal length, since the more particles that are present, the more the system deviates from standard quantum-mechanical predictions.

Stars of bosons with non-minimal energy-momentum tensor

International Nuclear Information System (INIS)

van der Bij, J.J.; Gleiser, M.

1987-02-01

We obtain spherically symmetric solutions for scalar fields with a non-minimal coupling ξ absolute value of phi 2 R to gravity. We find, for fields of mass m, maximum masses and number of particles of order M/sub max/ ∼ 0.73ξ/sup 1/2/ M/sub Planck/ 2 /m, and N/sub max/ ∼ 0.88ξ/sup 1/2/ M/sub Planck/ 2 /m 2 respectively, for large positive ξ. For large negative ξ we find, M/sub max/ ∼ 0.66 absolute value of ξ/sup 1/2/ M/sub Planck/ 2 /m, and N/sub max/ ∼ 0.72 absolute value of ξ/sup 1/2/ M/sub Planck/ 2 /m 2

Minimization of mixed waste in explosive testing operations

International Nuclear Information System (INIS)

Gonzalez, M.A.; Sator, F.E.; Simmons, L.F.

1993-02-01

In the 1970s and 1980s, efforts to manage mixed waste and reduce pollution focused largely on post-process measures. In the late 1980s, the approach to waste management and pollution control changed, focusing on minimization and prevention rather than abatement, treatment, and disposal. The new approach, and the formulated guidance from the US Department of Energy, was to take all necessary measures to minimize waste and prevent the release of pollutants to the environment. Two measures emphasized in particular were source reduction (reducing the volume and toxicity of the waste source) and recycling. In 1988, a waste minimization and pollution prevention program was initiated at Site 300, where the Lawrence Livermore National Laboratory (LLNL) conducts explosives testing. LLNL's Defense Systems/Nuclear Design (DS/ND) Program has adopted a variety of conservation techniques to minimize waste generation and cut disposal costs associated with ongoing operations. The techniques include minimizing the generation of depleted uranium and lead mixed waste through inventory control and material substitution measures and through developing a management system to recycle surplus explosives. The changes implemented have reduced annual mixed waste volumes by more than 95% and reduced overall radioactive waste generation (low-level and mixed) by more than 75%. The measures employed were cost-effective and easily implemented

Westinghouse Hanford Company waste minimization and pollution prevention awareness program plan

International Nuclear Information System (INIS)

Craig, P.A.; Nichols, D.H.; Lindsey, D.W.

1991-08-01

The purpose of this plan is to establish the Westinghouse Hanford Company's Waste Minimization Program. The plan specifies activities and methods that will be employed to reduce the quantity and toxicity of waste generated at Westinghouse Hanford Company (Westinghouse Hanford). It is designed to satisfy the US Department of Energy (DOE) and other legal requirements that are discussed in Subsection C of the section. The Pollution Prevention Awareness Program is included with the Waste Minimization Program as permitted by DOE Order 5400.1 (DOE 1988a). This plan is based on the Hanford Site Waste Minimization and Pollution Prevention Awareness Program Plan, which directs DOE Field Office, Richland contractors to develop and maintain a waste minimization program. This waste minimization program is an organized, comprehensive, and continual effort to systematically reduce waste generation. The Westinghouse Hanford Waste Minimization Program is designed to prevent or minimize pollutant releases to all environmental media from all aspects of Westinghouse Hanford operations and offers increased protection of public health and the environment. 14 refs., 2 figs., 1 tab

Thermodynamics and phase diagrams of the plutonium-uranium, uranium-zirconium, plutonium-zirconium and plutonium-uranium-zirconium systems

International Nuclear Information System (INIS)

Agarwal, R.; Venugopal, V.

2004-05-01

Thermodynamic and phase diagram data reported in literature for the binaries, Pu-U, Pu-Zr and U-Zr , were compiled and optimised to calculate Gibbs energies of all the binary phases of these systems. Lukas program was used to carry out these optimisations, where, thermodynamic and phase diagram data of all the binary phases of a binary system were optimised simultaneously. Gibbs energy sets thus calculated were used to compare our results with the experimental and calculated phase diagram and thermodynamic data reponed in the literature. The Gibbs energies of the binary systems were then compiled together to define Pu-U-Zr ternary system. (author)

Limit order book and its modeling in terms of Gibbs Grand-Canonical Ensemble

Science.gov (United States)

Bicci, Alberto

2016-12-01

In the domain of so called Econophysics some attempts have been already made for applying the theory of thermodynamics and statistical mechanics to economics and financial markets. In this paper a similar approach is made from a different perspective, trying to model the limit order book and price formation process of a given stock by the Grand-Canonical Gibbs Ensemble for the bid and ask orders. The application of the Bose-Einstein statistics to this ensemble allows then to derive the distribution of the sell and buy orders as a function of price. As a consequence we can define in a meaningful way expressions for the temperatures of the ensembles of bid orders and of ask orders, which are a function of minimum bid, maximum ask and closure prices of the stock as well as of the exchanged volume of shares. It is demonstrated that the difference between the ask and bid orders temperatures can be related to the VAO (Volume Accumulation Oscillator), an indicator empirically defined in Technical Analysis of stock markets. Furthermore the derived distributions for aggregate bid and ask orders can be subject to well defined validations against real data, giving a falsifiable character to the model.

Estimação de parâmetros genéticos em suínos usando Amostrador de Gibbs Estimation of genetic parameters for growth and backfat thickness of Large White pigs using the Gibbs Sampler

Directory of Open Access Journals (Sweden)

Leandro Barbosa

2008-07-01

Full Text Available Um total de 38.865 registros de animais da raça Large White foi usado para estimar componentes de co-variância e parâmetros genéticos das características idade ao atingir 100 kg de peso vivo (IDA e espessura de toucinho ajustada para 100 kg de peso vivo (ET, em análises bicaracterísticas. Para obtenção dos componentes de co-variância, foi utilizado o Amostrador de Gibbs por meio do programa MTGSAM. O modelo misto utilizado continha efeito fixo de grupo contemporâneo e os seguintes efeitos aleatórios: efeito genético aditivo direto, efeito genético aditivo materno, efeito comum de leitegada e efeito residual. As médias das estimativas de herdabilidade aditivas diretas foram 0,33 e 0,44 para IDA e ET, respectivamente. As médias das estimativas do efeito comum de leitegada foram 0,09 e 0,02 para IDA e ET, respectivamente. A estimativa de correlação genética aditiva entre as características foi próxima de zero (-0,015. As herdabilidades obtidas para as características de desempenho avaliadas indicam que ganhos genéticos satisfatórios podem ser obtidos no melhoramento de suínos da raça Large White para essas características e que a seleção simultânea para ambas as características pode ser realizada, uma vez que é baixa a correlação genética aditiva direta.Data consisting of 38,865 records of Large White pigs were used to estimate genetic parameters for days to 100 kg (DAYS and backfat thickness adjusted to 100 kg (BF. Covariance components were estimated by a bivariate mixed model including the fixed effect of contemporary group and the direct and maternal additive genetic, common litter and residual random effects using the Gibbs Sampling algorithm of the MTGSAM program. Estimates of direct and common litter effects for DAYS and BF were 0.33 and 0.44 and 0.09 and 0.02, respectively. Additive genetic correlation between DAYS and BF was close to zero (-0.015. The heritability estimates indicate that genetic gains may

A perturbation technique for shield weight minimization

International Nuclear Information System (INIS)

Watkins, E.F.; Greenspan, E.

1993-01-01

The radiation shield optimization code SWAN (Ref. 1) was originally developed for minimizing the thickness of a shield that will meet a given dose (or another) constraint or for extremizing a performance parameter of interest (e.g., maximizing energy multiplication or minimizing dose) while maintaining the shield volume constraint. The SWAN optimization process proved to be highly effective (e.g., see Refs. 2, 3, and 4). The purpose of this work is to investigate the applicability of the SWAN methodology to problems in which the weight rather than the volume is the relevant shield characteristic. Such problems are encountered in shield design for space nuclear power systems. The investigation is carried out using SWAN with the coupled neutron-photon cross-section library FLUNG (Ref. 5)

SUBLIMATION-DRIVEN ACTIVITY IN MAIN-BELT COMET 313P/GIBBS

Energy Technology Data Exchange (ETDEWEB)

Hsieh, Henry H. [Institute of Astronomy and Astrophysics, Academia Sinica, P.O. Box 23-141, Taipei 10617, Taiwan (China); Hainaut, Olivier [European Southern Observatory, Karl-Schwarzschild-Straße 2, D-85748 Garching bei München (Germany); Novaković, Bojan [Department of Astronomy, Faculty of Mathematics, University of Belgrade, Studentski trg 16, 11000 Belgrade (Serbia); Bolin, Bryce [Observatoire de la Côte d’Azur, Boulevard de l’Observatoire, B.P. 4229, F-06304 Nice Cedex 4 (France); Denneau, Larry; Haghighipour, Nader; Kleyna, Jan; Meech, Karen J.; Schunova, Eva; Wainscoat, Richard J. [Institute for Astronomy, University of Hawaii, 2680 Woodlawn Drive, Honolulu, HI 96822 (United States); Fitzsimmons, Alan [Astrophysics Research Centre, Queens University Belfast, Belfast BT7 1NN (United Kingdom); Kokotanekova, Rosita; Snodgrass, Colin [Planetary and Space Sciences, Department of Physical Sciences, The Open University, Milton Keynes MK7 6AA (United Kingdom); Lacerda, Pedro [Max Planck Institute for Solar System Research, Justus-von-Liebig-Weg 3, D-37077 Göttingen (Germany); Micheli, Marco [ESA SSA NEO Coordination Centre, Frascati, RM (Italy); Moskovitz, Nick; Wasserman, Lawrence [Lowell Observatory, 1400 W. Mars Hill Road, Flagstaff, AZ 86001 (United States); Waszczak, Adam, E-mail: hhsieh@asiaa.sinica.edu.tw [Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena, CA 91125 (United States)

2015-02-10

We present an observational and dynamical study of newly discovered main-belt comet 313P/Gibbs. We find that the object is clearly active both in observations obtained in 2014 and in precovery observations obtained in 2003 by the Sloan Digital Sky Survey, strongly suggesting that its activity is sublimation-driven. This conclusion is supported by a photometric analysis showing an increase in the total brightness of the comet over the 2014 observing period, and dust modeling results showing that the dust emission persists over at least three months during both active periods, where we find start dates for emission no later than 2003 July 24 ± 10 for the 2003 active period and 2014 July 28 ± 10 for the 2014 active period. From serendipitous observations by the Subaru Telescope in 2004 when the object was apparently inactive, we estimate that the nucleus has an absolute R-band magnitude of H{sub R} = 17.1 ± 0.3, corresponding to an effective nucleus radius of r{sub e} ∼ 1.00 ± 0.15 km. The object’s faintness at that time means we cannot rule out the presence of activity, and so this computed radius should be considered an upper limit. We find that 313P’s orbit is intrinsically chaotic, having a Lyapunov time of T{sub l} = 12,000 yr and being located near two three-body mean-motion resonances with Jupiter and Saturn, 11J-1S-5A and 10J+12S-7A, yet appears stable over >50 Myr in an apparent example of stable chaos. We furthermore find that 313P is the second main-belt comet, after P/2012 T1 (PANSTARRS), to belong to the ∼155 Myr old Lixiaohua asteroid family.

Optimization for a fuel cell/battery/capacity tram with equivalent consumption minimization strategy

International Nuclear Information System (INIS)

Zhang, Wenbin; Li, Jianqiu; Xu, Liangfei; Ouyang, Minggao

2017-01-01

Highlights: • The hybridization of the fuel cell with the energy storage systems is realized for the tram. • A protype tram is tested based on an operation mode switching method. • An equivalent consumption minimization strategy is proposed and verified for optimization. - Abstract: This paper describes a hybrid tram powered by a Proton Exchange Membrane (PEM) fuel cell (FC) stack supported by an energy storage system (ESS) composed of a Li-ion battery (LB) pack and an ultra-capacitor (UC) pack. This configuration allows the tram to operate without grid connection. The hybrid tram with its full load is tested in the CRRC Qingdao Sifang Co.; Ltd. It firstly works on the operation mode switching method (OPMS) without energy regenerative and proper power management. Therefore, an equivalent consumption minimization strategy (ECMS) aimed at minimizing the hydrogen consumption is proposed to improve the characteristics of the tram. The results show that the proposed control system enhances drivability and economy, and is effective for application to this hybrid system.

Holistic virtual machine scheduling in cloud datacenters towards minimizing total energy

OpenAIRE

Li, Xiang; Garraghan, Peter; Jiang, Xiaohong; Wu, Zhaohui; Xu, Jie

2018-01-01

Energy consumed by Cloud datacenters has dramatically increased, driven by rapid uptake of applications and services globally provisioned through virtualization. By applying energy-aware virtual machine scheduling, Cloud providers are able to achieve enhanced energy efficiency and reduced operation cost. Energy consumption of datacenters consists of computing energy and cooling energy. However, due to the complexity of energy and thermal modeling of realistic Cloud datacenter operation, tradi...

Phenomenology of anomaly-mediated supersymmetry breaking scenarios with non-minimal flavour violation

Energy Technology Data Exchange (ETDEWEB)

Fuks, Benjamin [Strasbourg Univ. (France). Inst. Pluridisciplinaire Hubert Curien; Herrmann, Bjoern [Savoie Univ., Annecy-le-Vieux (France). LAPTh; Klasen, Michael [Muenster Univ. (Germany). Inst. fuer Theoretische Physik 1

2011-12-15

In minimal anomaly-mediated supersymmetry breaking models, tachyonic sleptons are avoided by introducing a common scalar mass similar to the one introduced in minimal supergravity. This may lead to non-minimal flavour-violating interactions, e.g., in the squark sector. In this paper, we analyze the viable anomaly-mediated supersymmetry breaking parameter space in the light of the latest limits on low-energy observables and LHC searches, complete our analytical calculations of flavour-violating supersymmetric particle production at hadron colliders with those related to gluino production, and study the phenomenological consequences of non-minimal flavour violation in anomaly-mediated supersymmetry breaking scenarios at the LHC. Related cosmological aspects are also briefly discussed.

Mixed low-level waste minimization at Los Alamos

International Nuclear Information System (INIS)

Starke, T.P.

1998-01-01

During the first six months of University of California 98 Fiscal Year (July--December) Los Alamos National Laboratory has achieved a 57% reduction in mixed low-level waste generation. This has been accomplished through a systems approach that identified and minimized the largest MLLW streams. These included surface-contaminated lead, lead-lined gloveboxes, printed circuit boards, and activated fluorescent lamps. Specific waste minimization projects have been initiated to address these streams. In addition, several chemical processing equipment upgrades are being implemented. Use of contaminated lead is planned for several high energy proton beam stop applications and stainless steel encapsulated lead is being evaluated for other radiological control area applications. INEEL is assisting Los Alamos with a complete systems analysis of analytical chemistry derived mixed wastes at the CMR building and with a minimum life-cycle cost standard glovebox design. Funding for waste minimization upgrades has come from several sources: generator programs, waste management, the generator set-aside program, and Defense Programs funding to INEEL

Mixed low-level waste minimization at Los Alamos

Energy Technology Data Exchange (ETDEWEB)

Starke, T.P.

1998-12-01

During the first six months of University of California 98 Fiscal Year (July--December) Los Alamos National Laboratory has achieved a 57% reduction in mixed low-level waste generation. This has been accomplished through a systems approach that identified and minimized the largest MLLW streams. These included surface-contaminated lead, lead-lined gloveboxes, printed circuit boards, and activated fluorescent lamps. Specific waste minimization projects have been initiated to address these streams. In addition, several chemical processing equipment upgrades are being implemented. Use of contaminated lead is planned for several high energy proton beam stop applications and stainless steel encapsulated lead is being evaluated for other radiological control area applications. INEEL is assisting Los Alamos with a complete systems analysis of analytical chemistry derived mixed wastes at the CMR building and with a minimum life-cycle cost standard glovebox design. Funding for waste minimization upgrades has come from several sources: generator programs, waste management, the generator set-aside program, and Defense Programs funding to INEEL.

The effect of near laterally and vertically neighboring quantum dots on the composition of uncapped InxGa1−xAs/GaAs quantum dots

International Nuclear Information System (INIS)

Donglin, Wang; Zhongyuan, Yu; Yumin, Liu; Han, Ye; Pengfei, Lu; Xiaotao, Guo; Long, Zhao; Xia, Xin

2010-01-01

The composition of quantum dots has a direct effect on the optical and electronic properties of quantum-dot-based devices. In this paper, we combine the method of moving asymptotes and finite element tools to compute the composition distribution by minimizing the Gibbs free energy of quantum dots, and use this method to study the effect of near laterally and vertically neighboring quantum dots on the composition distribution. The simulation results indicate that the effect from the laterally neighboring quantum dot is very small, and the vertically neighboring quantum dot can significantly influence the composition by the coupled strain field

A simulation study of Solid Oxide fuel cell for IGCC power generation using Aspen Plus

DEFF Research Database (Denmark)

Rudra, Souman; Kim, Hyung Taek

2010-01-01

operating conditions and using diverse fuels. The SOFC stack model developed using the chemical process flow sheet simulator Aspen Plus which is of equilibrium type and is based on Gibbs free energy minimization. The SOFC model performs heat and mass balances and considers the ohmic, activation...... with respect to a variety of SOFC inputs. SOFC stack operation on syn-gas is compared to operation on different coal properties and as expected there is a drop in performance, which is attributed to increased input fuel and air flow due to the lower quality of the fuel gas....

Algorithm For Hypersonic Flow In Chemical Equilibrium

Science.gov (United States)

Palmer, Grant

1989-01-01

Implicit, finite-difference, shock-capturing algorithm calculates inviscid, hypersonic flows in chemical equilibrium. Implicit formulation chosen because overcomes limitation on mathematical stability encountered in explicit formulations. For dynamical portion of problem, Euler equations written in conservation-law form in Cartesian coordinate system for two-dimensional or axisymmetric flow. For chemical portion of problem, equilibrium state of gas at each point in computational grid determined by minimizing local Gibbs free energy, subject to local conservation of molecules, atoms, ions, and total enthalpy. Major advantage: resulting algorithm naturally stable and captures strong shocks without help of artificial-dissipation terms to damp out spurious numerical oscillations.

Higher Integrability for Minimizers of the Mumford-Shah Functional

Science.gov (United States)

De Philippis, Guido; Figalli, Alessio

2014-08-01

We prove higher integrability for the gradient of local minimizers of the Mumford-Shah energy functional, providing a positive answer to a conjecture of De Giorgi (Free discontinuity problems in calculus of variations. Frontiers in pure and applied mathematics, North-Holland, Amsterdam, pp 55-62, 1991).

Critical thermodynamic evaluation and optimization of the Fe–B, Fe–Nd, B–Nd and Nd–Fe–B systems

International Nuclear Information System (INIS)

Van Ende, Marie-Aline; Jung, In-Ho

2013-01-01

Highlights: ► Complete critical evaluation of all available phase diagram and thermodynamic data for the Fe–Nd–B system for the first time. ► Thermodynamic database of optimized model parameters has been developed. ► Gibbs energies of binary and ternary solid and liquid phases were properly described. ► All reliable thermodynamic and phase diagram data were properly reproduced. ► Liquidus projection of the Fe–Nd–B system is properly predicted for the first time. - Abstract: All experimental data on phase equilibria and thermodynamic properties of the Fe–B, Fe–Nd and Nd–B binary and Fe–Nd–B ternary systems in literature were reviewed and critically examined. A set of optimized model parameters for all solid stoichiometric compounds, solid solutions and liquid phase was built to reproduce all available reliable thermodynamic properties and phase diagram data within experimental error limits. The solid solutions were modeled using the Compound Energy Formalism. The Modified Quasichemical Model in the pair approximation was used to describe the thermodynamic properties of the liquid solution accurately. The database of the model parameters can be used, along with the software for Gibbs energy minimization, to calculate any type of phase diagram section. Unexplored liquidus projection of the Fe–Nd–B ternary system was predicted from the thermodynamic models and optimized parameters.

Cyclic voltammetry of ion transfer across a room temperature ionic liquid membrane supported by a microporous filter

Czech Academy of Sciences Publication Activity Database

Langmaier, Jan; Samec, Zdeněk

2007-01-01

Roč. 9, č. 9 (2007), s. 2633-2638 ISSN 1388-2481 R&D Projects: GA AV ČR IAA400400704 Institutional research plan: CEZ:AV0Z40400503 Keywords : room-temperature ionic membrane * cyclic voltammetry * standard Gibbs energy of ion transfer * linear Gibbs energy relationship Subject RIV: CG - Electrochemistry Impact factor: 4.186, year: 2007

A Generalized Deduction of the Ideal-Solution Model

Science.gov (United States)

Leo, Teresa J.; Perez-del-Notario, Pedro; Raso, Miguel A.

2006-01-01

A new general procedure for deriving the Gibbs energy of mixing is developed through general thermodynamic considerations, and the ideal-solution model is obtained as a special particular case of the general one. The deduction of the Gibbs energy of mixing for the ideal-solution model is a rational one and viewed suitable for advanced students who…

One-parameter family of solitons from minimal surfaces

Indian Academy of Sciences (India)

solitons arising from a one parameter family of minimal surfaces. The process enables us to generate a new solution of the B–I equation from a given complex solution of a special type (which are abundant). We illustrate this with many examples. We find that the action or the energy of this family of solitons remains invariant ...

Double quantum dot as a minimal thermoelectric generator

OpenAIRE

Donsa, S.; Andergassen, S.; Held, K.

2014-01-01

Based on numerical renormalization group calculations, we demonstrate that experimentally realized double quantum dots constitute a minimal thermoelectric generator. In the Kondo regime, one quantum dot acts as an n-type and the other one as a p-type thermoelectric device. Properly connected the double quantum dot provides a miniature power supply utilizing the thermal energy of the environment.

Computers and the Environment: Minimizing the Carbon Footprint

Science.gov (United States)

Kaestner, Rich

2009-01-01

Computers can be good and bad for the environment; one can maximize the good and minimize the bad. When dealing with environmental issues, it's difficult to ignore the computing infrastructure. With an operations carbon footprint equal to the airline industry's, computer energy use is only part of the problem; everyone is also dealing with the use…

Size fluctuations of near critical and Gibbs free energy for nucleation of BDA on Cu(001)

NARCIS (Netherlands)

Schwarz, Daniel; van Gastel, Raoul; Zandvliet, Henricus J.W.; Poelsema, Bene

2012-01-01

We present a low-energy electron microscopy study of nucleation and growth of BDA on Cu(001) at low supersaturation. At sufficiently high coverage, a dilute BDA phase coexists with c(8×8) crystallites. The real-time microscopic information allows a direct visualization of near-critical nuclei,

Stars of bosons with non-minimal energy-momentum tensor

International Nuclear Information System (INIS)

Van der Bij, J.J.; Gleiser, M.

1987-01-01

We obtain spherically symmetric solutions for scalar fields with a non-minimal coupling ξvertical strokeφvertical stroke 2 R to gravity. We find, for zeronode fields of mass m, maximum masses and number of particles of order M max ≅ 0.73ξ 1/2 M Planck 2 /m, and N max ≅ 0.88ξ 1/2 x M Planck 2 /m 2 respectively, for large positive ξ. For large negative ξ we find M max ≅ 0.66vertical strokeξvertical stroke 1/2 M Planck 2 /m, and N max ≅ 0.72vertical strokeξvertical stroke 1/2 x M Planck 2 /m 2 . We also calculate the critical mass and particle number for higher radial nodes of the scalar field and find that both quantities grow approximately linearly for large node number n. (orig.)

A density model based on the Modified Quasichemical Model and applied to the (NaCl + KCl + ZnCl2) liquid

International Nuclear Information System (INIS)

Ouzilleau, Philippe; Robelin, Christian; Chartrand, Patrice

2012-01-01

Highlights: ► A model for the density of multicomponent inorganic liquids. ► The density model is based on the Modified Quasichemical Model. ► Application to the (NaCl + KCl + ZnCl 2 ) ternary liquid. ► A Kohler–Toop-like asymmetric interpolation method was used. - Abstract: A theoretical model for the density of multicomponent inorganic liquids based on the Modified Quasichemical Model has been presented previously. By introducing in the Gibbs free energy of the liquid phase temperature-dependent molar volume expressions for the pure components and pressure-dependent excess parameters for the binary (and sometimes higher-order) interactions, it is possible to reproduce, and eventually predict, the molar volume and the density of the multicomponent liquid phase using standard interpolation methods. In the present article, this density model is applied to the (NaCl + KCl + ZnCl 2 ) ternary liquid and a Kohler–Toop-like asymmetric interpolation method is used. All available density data for the (NaCl + KCl + ZnCl 2 ) liquid were collected and critically evaluated, and optimized pressure-dependent model parameters have been found. This new volumetric model can be used with Gibbs free energy minimization software, to calculate the molar volume and the density of (NaCl + KCl + ZnCl 2 ) ternary melts.

An analytical coarse-graining method which preserves the free energy, structural correlations, and thermodynamic state of polymer melts from the atomistic to the mesoscale.

Science.gov (United States)

McCarty, J; Clark, A J; Copperman, J; Guenza, M G

2014-05-28

Structural and thermodynamic consistency of coarse-graining models across multiple length scales is essential for the predictive role of multi-scale modeling and molecular dynamic simulations that use mesoscale descriptions. Our approach is a coarse-grained model based on integral equation theory, which can represent polymer chains at variable levels of chemical details. The model is analytical and depends on molecular and thermodynamic parameters of the system under study, as well as on the direct correlation function in the k → 0 limit, c0. A numerical solution to the PRISM integral equations is used to determine c0, by adjusting the value of the effective hard sphere diameter, dHS, to agree with the predicted equation of state. This single quantity parameterizes the coarse-grained potential, which is used to perform mesoscale simulations that are directly compared with atomistic-level simulations of the same system. We test our coarse-graining formalism by comparing structural correlations, isothermal compressibility, equation of state, Helmholtz and Gibbs free energies, and potential energy and entropy using both united atom and coarse-grained descriptions. We find quantitative agreement between the analytical formalism for the thermodynamic properties, and the results of Molecular Dynamics simulations, independent of the chosen level of representation. In the mesoscale description, the potential energy of the soft-particle interaction becomes a free energy in the coarse-grained coordinates which preserves the excess free energy from an ideal gas across all levels of description. The structural consistency between the united-atom and mesoscale descriptions means the relative entropy between descriptions has been minimized without any variational optimization parameters. The approach is general and applicable to any polymeric system in different thermodynamic conditions.

Discrete lattice plane broken bond interfacial energy calculations and the use of the dividing surface concept

International Nuclear Information System (INIS)

Ramanujan, R.V.

2003-01-01

The concept of the dividing surface has been extensively used to define the relationships between thermodynamic quantities at the interface between two phases; it is also useful in calculations of interfacial energy (γ). However, in the original formulation, the two phases are continuum phases, the atomistic nature of the interface was not considered. It is, therefore, useful to examine the use of the dividing surface in the context of atomistic interfacial energy calculations. The case of a planar fcc:hcp interface is considered and the dividing surface positions which are useful in atomistic interfacial energy calculations are stated, one position equates γ to the excess internal energy, the other position allows us to use the Gibbs adsorption equation. An example of a calculation using the convenient dividing surface positions is presented

Study of energy fluctuation effect on the statistical mechanics of equilibrium systems

International Nuclear Information System (INIS)

Lysogorskiy, Yu V; Wang, Q A; Tayurskii, D A

2012-01-01

This work is devoted to the modeling of energy fluctuation effect on the behavior of small classical thermodynamic systems. It is known that when an equilibrium system gets smaller and smaller, one of the major quantities that becomes more and more uncertain is its internal energy. These increasing fluctuations can considerably modify the original statistics. The present model considers the effect of such energy fluctuations and is based on an overlapping between the Boltzmann-Gibbs statistics and the statistics of the fluctuation. Within this o verlap statistics , we studied the effects of several types of energy fluctuations on the probability distribution, internal energy and heat capacity. It was shown that the fluctuations can considerably change the temperature dependence of internal energy and heat capacity in the low energy range and at low temperatures. Particularly, it was found that, due to the lower energy limit of the systems, the fluctuations reduce the probability for the low energy states close to the lowest energy and increase the total average energy. This energy increasing is larger for lower temperatures, making negative heat capacity possible for this case.

Minimal flavour violation in the quark and lepton sector and beyond

Energy Technology Data Exchange (ETDEWEB)

Uhlig, S.L.

2008-01-07

We address to explain the matter-antimatter asymmetry of the universe in a framework that generalizes the quark minimal flavour violation hypothesis to the lepton sector. We study the impact of CP violation present at low and high energies and investigate the existence of correlations among leptogenesis and lepton flavour violation. Further we present an approach alternative to minimal flavour violation where the suppression of flavour changing transitions involving quarks and leptons is governed by hierarchical fermion wave functions. (orig.)

Risk management of energy system for identifying optimal power mix with financial-cost minimization and environmental-impact mitigation under uncertainty

International Nuclear Information System (INIS)

Nie, S.; Li, Y.P.; Liu, J.; Huang, Charley Z.

2017-01-01

An interval-stochastic risk management (ISRM) method is launched to control the variability of the recourse cost as well as to capture the notion of risk in stochastic programming. The ISRM method can examine various policy scenarios that are associated with economic penalties under uncertainties presented as probability distributions and interval values. An ISRM model is then formulated to identify the optimal power mix for the Beijing's energy system. Tradeoffs between risk and cost are evaluated, indicating any change in targeted cost and risk level would yield different expected costs. Results reveal that the inherent uncertainty of system components and risk attitude of decision makers have significant effects on the city's energy-supply and electricity-generation schemes as well as system cost and probabilistic penalty. Results also disclose that import electricity as a recourse action to compensate the local shortage would be enforced. The import electricity would increase with a reduced risk level; under every risk level, more electricity would be imported with an increased demand. The findings can facilitate the local authority in identifying desired strategies for the city's energy planning and management in association with financial-cost minimization and environmental-impact mitigation. - Highlights: • Interval-stochastic risk management method is launched to identify optimal power mix. • It is advantageous in capturing the notion of risk in stochastic programming. • Results reveal that risk attitudes can affect optimal power mix and financial cost. • Developing renewable energies would enhance the sustainability of energy management. • Import electricity as an action to compensate the local shortage would be enforced.

Improvement of the European thermodynamic database NUCLEA

Energy Technology Data Exchange (ETDEWEB)

Brissoneau, L.; Journeau, C.; Piluso, P. [CEA Cadarache, DEN, F-13108 St Paul Les Durance (France); Bakardjieva, S. [Acad Sci Czech Republic, Inst Inorgan Chem, CZ-25068 Rez (Czech Republic); Barrachin, M. [Inst Radioprotect and Surete Nucl, St Paul Les Durance (France); Bechta, S. [NITI, Aleksandrov Res Inst Technol, Sosnovyi Bor (Russian Federation); Bottomley, D. [Commiss European Communities, Joint Res Ctr, Inst Transuranium Elements, D-76125 Karlsruhe (Germany); Cheynet, B.; Fischer, E. [Thermodata, F-38400 St Martin Dheres (France); Kiselova, M. [Nucl Res Inst UJV, Rez 25068 (Czech Republic); Mezentseva, L. [Russian Acad Sci, Inst Silicate Chem, St Petersburg (Russian Federation)

2010-07-01

Modelling of corium behaviour during a severe accident requires knowledge of the phases present at equilibrium for a given corium composition, temperature and pressure. The thermodynamic database NUCLEA in combination with a Gibbs Energy minimizer is the European reference tool to achieve this goal. This database has been improved thanks to the analysis of bibliographical data and to EU-funded experiments performed within the SARNET network, PLINIUS as well as the ISTC CORPHAD and EVAN projects. To assess the uncertainty range associated with Energy Dispersive X-ray analyses, a round-robin exercise has been launched in which a UO{sub 2}-containing corium-concrete interaction sample from VULCANO has been analyzed by three European laboratories with satisfactorily small differences. (authors)

Constraining non-minimally coupled tachyon fields by the Noether symmetry

International Nuclear Information System (INIS)

De Souza, Rudinei C; Kremer, Gilberto M

2009-01-01

A model for a homogeneous and isotropic Universe whose gravitational sources are a pressureless matter field and a tachyon field non-minimally coupled to the gravitational field is analyzed. The Noether symmetry is used to find expressions for the potential density and for the coupling function, and it is shown that both must be exponential functions of the tachyon field. Two cosmological solutions are investigated: (i) for the early Universe whose only source of gravitational field is a non-minimally coupled tachyon field which behaves as an inflaton and leads to an exponential accelerated expansion and (ii) for the late Universe whose gravitational sources are a pressureless matter field and a non-minimally coupled tachyon field which plays the role of dark energy and is responsible for the decelerated-accelerated transition period.

Investigations on quantum mechanics with minimal length

International Nuclear Information System (INIS)

Chargui, Yassine

2009-01-01

We consider a modified quantum mechanics where the coordinates and momenta are assumed to satisfy a non-standard commutation relation of the form( X i , P j ) = iℎ(δ ij (1+βP 2 )+β'P i P j ). Such an algebra results in a generalized uncertainty relation which leads to the existence of a minimal observable length. Moreover, it incorporates an UV/IR mixing and non commutative position space. We analyse the possible representations in terms of differential operators. The latter are used to study the low energy effects of the minimal length by considering different quantum systems : the harmonic oscillator, the Klein-Gordon oscillator, the spinless Salpeter Coulomb problem, and the Dirac equation with a linear confining potential. We also discuss whether such effects are observable in precision measurements on a relativistic electron trapped in strong magnetic field.

Minimally refined biomass fuel. [carbohydrate-water-alcohol mixture

Energy Technology Data Exchange (ETDEWEB)

Pearson, R.K.; Hirschfeld, T.B.

1981-03-26

A minimally refined fluid composition, suitable as a fuel mixture and derived from biomass material, is comprised of one or more water-soluble carbohydrates such as sucrose, one or more alcohols having less than four carbons, and water. The carbohydrate provides the fuel source; water-solubilizes the carbohydrate; and the alcohol aids in the combustion of the carbohydrate and reduces the viscosity of the carbohydrate/water solution. Because less energy is required to obtain the carbohydrate from the raw biomass than alcohol, an overall energy savings is realized compared to fuels employing alcohol as the primary fuel.

Holographic fluctuations and the principle of minimal complexity

Energy Technology Data Exchange (ETDEWEB)

Chemissany, Wissam [Institut für Theoretische Physik, Leibniz Universität Hannover,Appelstr. 2, 30167 Hannover (Germany); Department of Mechanical Engineering, MIT,Cambridge MA 02139 (United States); Osborne, Tobias J. [Institut für Theoretische Physik, Leibniz Universität Hannover,Appelstr. 2, 30167 Hannover (Germany)

2016-12-14

We discuss, from a quantum information perspective, recent proposals of Maldacena, Ryu, Takayanagi, van Raamsdonk, Swingle, and Susskind that spacetime is an emergent property of the quantum entanglement of an associated boundary quantum system. We review the idea that the informational principle of minimal complexity determines a dual holographic bulk spacetime from a minimal quantum circuit U preparing a given boundary state from a trivial reference state. We describe how this idea may be extended to determine the relationship between the fluctuations of the bulk holographic geometry and the fluctuations of the boundary low-energy subspace. In this way we obtain, for every quantum system, an Einstein-like equation of motion for what might be interpreted as a bulk gravity theory dual to the boundary system.

Thermodynamic characteristics of sorption extraction and chromatographic separation of anionic complexes of erbium and cerium with Trilon B on weakly basic anionite

Science.gov (United States)

Cheremisina, O. V.; Ponomareva, M. A.; Sagdiev, V. N.

2016-03-01

The adsorption of anionic complexes of erbium with Trilon B on D-403 anionite is studied at ionic strengths of 1 and 2 mol/kg (NaNO3) and temperatures of 298 and 343 K. The values of the stability constants of complex ions of REE with Trilon B and the Gibbs energies of complexation are calculated. The values of the Gibbs energy and the enthalpy and entropy of ion exchange are determined. Using the obtained thermo-dynamic and sorption characteristics, the possible separation of anionic complexes of erbium and cerium with Trilon B is demonstrated via frontal ion-exchange chromatography. A series of sorption capacities of anionic complexes of cerium, yttrium, and erbium is presented using the values of the Gibbs energy of ion exchange.

An assessment of the thermodynamic behaviour of neptunium in water and model groundwaters from 25 to 150 degrees C

International Nuclear Information System (INIS)

Lemire, R.J.

1984-03-01

Standard molal Gibbs energy of formation and entropy data for simple neptunium solids and aqueous neptunium complexes with OH - , Cl - , F - , CO 3 2- , PO 4 3- , SO-4 2- and Na + have been critically reviewed. Selected values are used with estimated heat capacity values to derive self-consistent analytical expressions for the temperature dependence of the standard molal Gibbs energies of formation of the species from 25 to 150 degrees C. The Gibbs energies have been used to evaluate the effect of different concentrations of ligands on the solubility of neptunium solids as a function of temperature. Potential-pH diagrams are given for neptunium in pure water and in two model groundwaters. Important deficiencies in the available thermodynamic data for neptunium species are discussed

Modelling metal-humate interactions: an approach based on the Gibbs-Donnan concept

International Nuclear Information System (INIS)

Ephraim, J.H.

1995-01-01

Humic and fulvic acids constitute an appreciable portion of organic substances in both aquatic and terrestrial environments. Their ability to sequester metal ions and other trace elements has engaged the interest of numerous environmental scientists recently and even though considerable advances have been made, a lot more remains unknown in the area. The existence of high molecular weight fractions and functional group heterogeneity have endowed ion exchange characteristics to these substances. For example, the cation exchange capacities of some humic substances have been compared to those of smectites. Recent development in the solution chemistry has also indicated that humic substances have the capability to interact with other anions because of their amphiphilic nature. In this paper, metal-humate interaction is described by relying heavily on information obtained from treatment of the solution chemistry of ion exchangers as typical polymers. In such a treatment, the perturbations to the metal-humate interaction are estimated by resort to the Gibbs-Donnan concept where the humic substance molecule is envisaged as having a potential counter-ion concentrating region around its molecular domain into which diffusible components can enter or leave depending on their corresponding electrochemical potentials. Information from studies with ion exchangers have been adapted to describe ionic equilibria involving these substances by making it possible to characterise the configuration/conformation of these natural organic acids and to correct for electrostatic effects in the metal-humate interaction. The resultant unified physicochemical approach has facilitated the identification and estimation of the complications to the solution chemistry of humic substances. (authors). 15 refs., 1 fig

Generalised teleparallel quintom dark energy non-minimally coupled with the scalar torsion and a boundary term

Science.gov (United States)

Bahamonde, Sebastian; Marciu, Mihai; Rudra, Prabir

2018-04-01

Within this work, we propose a new generalised quintom dark energy model in the teleparallel alternative of general relativity theory, by considering a non-minimal coupling between the scalar fields of a quintom model with the scalar torsion component T and the boundary term B. In the teleparallel alternative of general relativity theory, the boundary term represents the divergence of the torsion vector, B=2∇μTμ, and is related to the Ricci scalar R and the torsion scalar T, by the fundamental relation: R=‑T+B. We have investigated the dynamical properties of the present quintom scenario in the teleparallel alternative of general relativity theory by performing a dynamical system analysis in the case of decomposable exponential potentials. The study analysed the structure of the phase space, revealing the fundamental dynamical effects of the scalar torsion and boundary couplings in the case of a more general quintom scenario. Additionally, a numerical approach to the model is presented to analyse the cosmological evolution of the system.

Separations: The path to waste minimization

International Nuclear Information System (INIS)

Bell, J.T.

1992-01-01

Waste materials usually are composed of large amounts of innocuous and frequently useful components mixed with lesser amounts of one or more hazardous components. The ultimate path to waste minimization is the separation of the lesser quantities of hazardous components from the innocuous components, and then recycle the useful components. This vision is so simple that everyone would be expected to properly manage waste. Several parameters interfere with this proper waste management, which encourages the open-quotes sweep it under the rugclose quotes or the open-quotes bury it allclose quotes attitudes, both of which delay and complicate proper waste management. The two primary parameters that interfere with proper waste management are: economics drives a process to a product without concerns of waste minimization, and emergency needs for immediate production of a product usually delays proper waste management. A third parameter in recent years is also interfering with proper waste management: quick relief of waste insults to political and public perceptions is promoting the open-quotes bury it allclose quotes attitude. A fourth parameter can promote better waste management for any scenario that suffers either or all of the first three parameters: separations technology can minimize wastes when the application of this technology is not voided by influence of the first three parameters. The US Department of Energy's management of nuclear waste has been seriously affected by the above four parameters. This paper includes several points about how the generation and management of DOE wastes have been, and continue to be, affected by these parameters. Particular separations technologies for minimizing the DOE wastes that must be stored for long periods are highlighted

Annual Waste Minimization Summary Report, Calendar Year 2008

International Nuclear Information System (INIS)

2009-01-01

This report summarizes the waste minimization efforts undertaken by National Security Technologies, LLC (NSTec), for the U.S. Department of Energy, National Nuclear Security Administration Nevada Site Office (NNSA/NSO), during calendar year 2008. This report was developed in accordance with the requirements of the Nevada Test Site (NTS) Resource Conservation and Recovery Act (RCRA) Permit (No. NEV HW0021), and as clarified in a letter dated April 21, 1995, from Paul Liebendorfer of the Nevada Division of Environmental Protection to Donald Elle of the U.S. Department of Energy, Nevada Operations Office. The NNSA/NSO Pollution Prevention (P2) Program establishes a process to reduce the volume and toxicity of waste generated by NNSA/NSO activities and ensures that proposed methods of treatment, storage, and/or disposal of waste minimize potential threats to human health and the environment. The following information provides an overview of the P2 Program, major P2 accomplishments during the reporting year, a comparison of the current year waste generation to prior years, and a description of efforts undertaken during the year to reduce the volume and toxicity of waste generated by the NNSA/NSO

Annual Waste Minimization Summary Report, Calendar Year 2009

International Nuclear Information System (INIS)